TY  - JOUR
AU  - Jovanović, Nenad
AU  - Etinski, Mihajlo
AU  - Stanković, Ivana
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7217
AB  - Context Benzene and other aromatic groups, as planar groups with π electrons cloud, tend to form stacking interactions which have an important role in various chemical and biological processes. In order to have a better insight in the nature of these interactions, we have performed a fractal analysis on patterns of electron density and electrostatic potential for two benzenes in stacking interaction. The calculated fractal dimension follows the trend of the calculated interaction energy for the interplanar distances of 4.0 to 6.0 Å, which partially coincides with the strongest attractive stacking interactions. The fractal dimension vs. energy dependences were fitted with the logistic curve, and the fitting coefficient was 0.96 up to 1.00. Methods For the benzene stacking interaction energy, with a range of conformations and distances between two benzenes, DFT calculations at the B3LYP+D3/aug-cc-pVDZ level were performed with the TURBOMOLE software. The fractal analysis for electron density and electrostatic potential has been done by python scripting.
PB  - Springer
T2  - Journal of Molecular Modeling
T1  - Fractal nature of benzene stacking interactions
VL  - 29
IS  - 9
DO  - 10.1007/s00894-023-05689-z
ER  - 

@article{
author = "Jovanović, Nenad and Etinski, Mihajlo and Stanković, Ivana",
year = "2023",
abstract = "Context Benzene and other aromatic groups, as planar groups with π electrons cloud, tend to form stacking interactions which have an important role in various chemical and biological processes. In order to have a better insight in the nature of these interactions, we have performed a fractal analysis on patterns of electron density and electrostatic potential for two benzenes in stacking interaction. The calculated fractal dimension follows the trend of the calculated interaction energy for the interplanar distances of 4.0 to 6.0 Å, which partially coincides with the strongest attractive stacking interactions. The fractal dimension vs. energy dependences were fitted with the logistic curve, and the fitting coefficient was 0.96 up to 1.00. Methods For the benzene stacking interaction energy, with a range of conformations and distances between two benzenes, DFT calculations at the B3LYP+D3/aug-cc-pVDZ level were performed with the TURBOMOLE software. The fractal analysis for electron density and electrostatic potential has been done by python scripting.",
publisher = "Springer",
journal = "Journal of Molecular Modeling",
title = "Fractal nature of benzene stacking interactions",
volume = "29",
number = "9",
doi = "10.1007/s00894-023-05689-z"
}

Jovanović, N., Etinski, M.,& Stanković, I.. (2023). Fractal nature of benzene stacking interactions. in Journal of Molecular Modeling
Springer., 29(9).
https://doi.org/10.1007/s00894-023-05689-z

Jovanović N, Etinski M, Stanković I. Fractal nature of benzene stacking interactions. in Journal of Molecular Modeling. 2023;29(9).
doi:10.1007/s00894-023-05689-z .

Jovanović, Nenad, Etinski, Mihajlo, Stanković, Ivana, "Fractal nature of benzene stacking interactions" in Journal of Molecular Modeling, 29, no. 9 (2023),
https://doi.org/10.1007/s00894-023-05689-z . .

TY  - JOUR
AU  - Stanković, Ivana
AU  - Zrilić, Sonja
AU  - Milovanović, Branislav
AU  - Stanojević, Ana
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7184
AB  - Stabilization of G-quadruplexes formed in the promoter regions of oncogenes with small molecules is recognized as a convenient method to control oncogenes’ overexpression in cancer cells. Due to a huge number of potential G-quadruplex structures in DNA, the success of this method is critically dependent on ligand–quadruplex selectivity. Although external π–π stacking of the ligand to the top G-quartet was extensively exploited in the design of new ligands with aromatic cores, it is believed that symmetric porphyrin derivatives are not capable of specifically interacting with flanking nucleotides. Here, we show that TPyP4, an analogue of TMPyP4, exhibits more pronounced selectivity toward the overhang. To this end, we examined the binding of TMPyP4, TPyP4, TPyAP4, TBP, and TMABP4 to the c-MYC promoter Pu24I G-quadruplex via density functional theory calculations and molecular dynamics based on the classical force field. The ranking of ligand binding energies in the end-stacking binding mode, TMABP4 > TMPyP4 ≈ TPyAP4 > TPyP4≈ TBP, was mainly governed by van der Waals interactions in the binding pocket. TPyP4 was also found to intercalate between the A3 and G2 bases of the overhang and simultaneously stack on two guanine bases of the top G-quartet. The binding affinity for intercalation was stronger than for end-stacking. We propose that the metalation of TPyP4 with a cation whose favored coordination geometry is octahedral might stabilize intercalation over an end-stacking binding mode to a greater extent.
PB  - Royal Society of Chemistry (RSC)
T2  - New Journal of Chemistry
T1  - Binding symmetric porphyrins to the c-MYC promoter Pu24I G-quadruplex: toward more specific ligand recognition by flanking bases
VL  - 47
IS  - 23
SP  - 11176
EP  - 11187
DO  - 10.1039/D3NJ00956D
ER  - 

@article{
author = "Stanković, Ivana and Zrilić, Sonja and Milovanović, Branislav and Stanojević, Ana and Petković, Milena and Etinski, Mihajlo",
year = "2023",
abstract = "Stabilization of G-quadruplexes formed in the promoter regions of oncogenes with small molecules is recognized as a convenient method to control oncogenes’ overexpression in cancer cells. Due to a huge number of potential G-quadruplex structures in DNA, the success of this method is critically dependent on ligand–quadruplex selectivity. Although external π–π stacking of the ligand to the top G-quartet was extensively exploited in the design of new ligands with aromatic cores, it is believed that symmetric porphyrin derivatives are not capable of specifically interacting with flanking nucleotides. Here, we show that TPyP4, an analogue of TMPyP4, exhibits more pronounced selectivity toward the overhang. To this end, we examined the binding of TMPyP4, TPyP4, TPyAP4, TBP, and TMABP4 to the c-MYC promoter Pu24I G-quadruplex via density functional theory calculations and molecular dynamics based on the classical force field. The ranking of ligand binding energies in the end-stacking binding mode, TMABP4 > TMPyP4 ≈ TPyAP4 > TPyP4≈ TBP, was mainly governed by van der Waals interactions in the binding pocket. TPyP4 was also found to intercalate between the A3 and G2 bases of the overhang and simultaneously stack on two guanine bases of the top G-quartet. The binding affinity for intercalation was stronger than for end-stacking. We propose that the metalation of TPyP4 with a cation whose favored coordination geometry is octahedral might stabilize intercalation over an end-stacking binding mode to a greater extent.",
publisher = "Royal Society of Chemistry (RSC)",
journal = "New Journal of Chemistry",
title = "Binding symmetric porphyrins to the c-MYC promoter Pu24I G-quadruplex: toward more specific ligand recognition by flanking bases",
volume = "47",
number = "23",
pages = "11176-11187",
doi = "10.1039/D3NJ00956D"
}

Stanković, I., Zrilić, S., Milovanović, B., Stanojević, A., Petković, M.,& Etinski, M.. (2023). Binding symmetric porphyrins to the c-MYC promoter Pu24I G-quadruplex: toward more specific ligand recognition by flanking bases. in New Journal of Chemistry
Royal Society of Chemistry (RSC)., 47(23), 11176-11187.
https://doi.org/10.1039/D3NJ00956D

Stanković I, Zrilić S, Milovanović B, Stanojević A, Petković M, Etinski M. Binding symmetric porphyrins to the c-MYC promoter Pu24I G-quadruplex: toward more specific ligand recognition by flanking bases. in New Journal of Chemistry. 2023;47(23):11176-11187.
doi:10.1039/D3NJ00956D .

Stanković, Ivana, Zrilić, Sonja, Milovanović, Branislav, Stanojević, Ana, Petković, Milena, Etinski, Mihajlo, "Binding symmetric porphyrins to the c-MYC promoter Pu24I G-quadruplex: toward more specific ligand recognition by flanking bases" in New Journal of Chemistry, 47, no. 23 (2023):11176-11187,
https://doi.org/10.1039/D3NJ00956D . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena
AU  - Ninković, Dragan
AU  - Hall, Michael B.
AU  - Zarić, Snežana
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5326
AB  - All water–water contacts in the crystal structures from the Cambridge Structural
Database with dOO   4.0 A˚ have been found. These contacts were analysed on
the basis of their geometries and interaction energies from CCSD(T)/CBS
calculations. The results show 6729 attractive water–water contacts, of which
4717 are classical hydrogen bonds (dOH   3.0 A˚ and     120 ) with most being
stronger than  3.3 kcal mol 1
. Beyond the region of these hydrogen bonds,
there is a large number of attractive interactions (2062). The majority are
antiparallel dipolar interactions, where the O—H bonds of two water molecules
lying in parallel planes are oriented antiparallel to each other. Developing
geometric criteria for these antiparallel dipoles ( 1,  2   160 , 80       140  and
THOHO > 40 ) yielded 1282 attractive contacts. The interaction energies of these
antiparallel oriented water molecules are up to  4.7 kcal mol 1
, while most of
the contacts have interaction energies in the range  0.9 to  2.1 kcal mol 1
. This
study suggests that the geometric criteria for defining attractive water–water
interactions should be broader than the classical hydrogen-bonding criteria, a
change that may reveal undiscovered and unappreciated interactions controlling
molecular structure and chemistry
PB  - International Union of Crystallography (IUCr)
T2  - IUCrJ
T1  - Water: new aspect of hydrogen bonding in the solid state
VL  - 9
SP  - 639
EP  - 647
DO  - 10.1107/S2052252522006728
ER  - 

@article{
author = "Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena and Ninković, Dragan and Hall, Michael B. and Zarić, Snežana",
year = "2022",
abstract = "All water–water contacts in the crystal structures from the Cambridge Structural
Database with dOO   4.0 A˚ have been found. These contacts were analysed on
the basis of their geometries and interaction energies from CCSD(T)/CBS
calculations. The results show 6729 attractive water–water contacts, of which
4717 are classical hydrogen bonds (dOH   3.0 A˚ and     120 ) with most being
stronger than  3.3 kcal mol 1
. Beyond the region of these hydrogen bonds,
there is a large number of attractive interactions (2062). The majority are
antiparallel dipolar interactions, where the O—H bonds of two water molecules
lying in parallel planes are oriented antiparallel to each other. Developing
geometric criteria for these antiparallel dipoles ( 1,  2   160 , 80       140  and
THOHO > 40 ) yielded 1282 attractive contacts. The interaction energies of these
antiparallel oriented water molecules are up to  4.7 kcal mol 1
, while most of
the contacts have interaction energies in the range  0.9 to  2.1 kcal mol 1
. This
study suggests that the geometric criteria for defining attractive water–water
interactions should be broader than the classical hydrogen-bonding criteria, a
change that may reveal undiscovered and unappreciated interactions controlling
molecular structure and chemistry",
publisher = "International Union of Crystallography (IUCr)",
journal = "IUCrJ",
title = "Water: new aspect of hydrogen bonding in the solid state",
volume = "9",
pages = "639-647",
doi = "10.1107/S2052252522006728"
}

Milovanović, M. R., Stanković, I. M., Živković, J., Ninković, D., Hall, M. B.,& Zarić, S.. (2022). Water: new aspect of hydrogen bonding in the solid state. in IUCrJ
International Union of Crystallography (IUCr)., 9, 639-647.
https://doi.org/10.1107/S2052252522006728

Milovanović MR, Stanković IM, Živković J, Ninković D, Hall MB, Zarić S. Water: new aspect of hydrogen bonding in the solid state. in IUCrJ. 2022;9:639-647.
doi:10.1107/S2052252522006728 .

Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena, Ninković, Dragan, Hall, Michael B., Zarić, Snežana, "Water: new aspect of hydrogen bonding in the solid state" in IUCrJ, 9 (2022):639-647,
https://doi.org/10.1107/S2052252522006728 . .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka Z.
AU  - Veljković, Ivana S.
AU  - Stanković, Ivana M.
AU  - Malenov, Dušan P.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5347
AB  - In the recent review it was point out that the crystal structures in the Cambridge Structural Database (CSD), collected, have contributeto various fields of chemical research such as geometries of molecules, noncovalent interactions of molecules, and large assemblies ofmolecules. The CSD also contributed to the study and the design of biologically active molecules and the study of gas storage anddelivery [1].In our group we use analysis of the crystal structures in the CSD to recognize and characterize new types of noncovalent interactionsand to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions,frequency of the interactions, and preferred geometries of the interactions in the crystal structures. In addition, we perform quantumchemical calculations to evaluate the energies of the interactions. Based on the calculated potential energy surfaces for theinteractions, we can determine the most stable geometries, as well as stability of various geometries. We also can determine theinteraction energies for the preferred geometries in the crystal structures. In the cases where the most preferred geometries in thecrystal structures are not the most stable geometries at the potential energy surface, one can find significant influence of thesupramolecular structures in the crystals.Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organicaromatic rings and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions ofmetal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules [2]. The data indicateinfluence of the metal and ligand type in the metal chelate ring on the strength of the interactions. Our results also indicate strongstacking interactions of coordinated aromatic rings [3]. Studies of interactions of coordinated water indicate stronger hydrogen bondsand stronger OH/π interactions of coordinated in comparison to noncoordianted water molecule [4,5]. The calculations on OH/Minteractions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongesthydrogen bonds in any molecular system [6].The studies on stacking interactions of benzene molecules in the crystal structures in the CSD show preference for interactions at largehorizontal displacements, while high level quantum chemical calculations indicate significantly strong interactions at large offsets; theenergy is 70% of the strongest stacking geometry [7].
PB  - The International Union of Crystallography (IUCr)
C3  - Acta Crystallographica, section A
T1  - Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database
VL  - A77
SP  - C192
DO  - 10.1107/S0108767321094903
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka Z. and Veljković, Ivana S. and Stanković, Ivana M. and Malenov, Dušan P. and Medaković, Vesna and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2021",
abstract = "In the recent review it was point out that the crystal structures in the Cambridge Structural Database (CSD), collected, have contributeto various fields of chemical research such as geometries of molecules, noncovalent interactions of molecules, and large assemblies ofmolecules. The CSD also contributed to the study and the design of biologically active molecules and the study of gas storage anddelivery [1].In our group we use analysis of the crystal structures in the CSD to recognize and characterize new types of noncovalent interactionsand to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions,frequency of the interactions, and preferred geometries of the interactions in the crystal structures. In addition, we perform quantumchemical calculations to evaluate the energies of the interactions. Based on the calculated potential energy surfaces for theinteractions, we can determine the most stable geometries, as well as stability of various geometries. We also can determine theinteraction energies for the preferred geometries in the crystal structures. In the cases where the most preferred geometries in thecrystal structures are not the most stable geometries at the potential energy surface, one can find significant influence of thesupramolecular structures in the crystals.Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organicaromatic rings and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions ofmetal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules [2]. The data indicateinfluence of the metal and ligand type in the metal chelate ring on the strength of the interactions. Our results also indicate strongstacking interactions of coordinated aromatic rings [3]. Studies of interactions of coordinated water indicate stronger hydrogen bondsand stronger OH/π interactions of coordinated in comparison to noncoordianted water molecule [4,5]. The calculations on OH/Minteractions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongesthydrogen bonds in any molecular system [6].The studies on stacking interactions of benzene molecules in the crystal structures in the CSD show preference for interactions at largehorizontal displacements, while high level quantum chemical calculations indicate significantly strong interactions at large offsets; theenergy is 70% of the strongest stacking geometry [7].",
publisher = "The International Union of Crystallography (IUCr)",
journal = "Acta Crystallographica, section A",
title = "Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database",
volume = "A77",
pages = "C192",
doi = "10.1107/S0108767321094903"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D. Z., Veljković, I. S., Stanković, I. M., Malenov, D. P., Medaković, V., Veljković, D. Ž.,& Zarić, S. D.. (2021). Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database. in Acta Crystallographica, section A
The International Union of Crystallography (IUCr)., A77, C192.
https://doi.org/10.1107/S0108767321094903

Milovanović MR, Živković JM, Ninković DB, Blagojević Filipović JP, Vojislavljević-Vasilev DZ, Veljković IS, Stanković IM, Malenov DP, Medaković V, Veljković DŽ, Zarić SD. Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database. in Acta Crystallographica, section A. 2021;A77:C192.
doi:10.1107/S0108767321094903 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka Z., Veljković, Ivana S., Stanković, Ivana M., Malenov, Dušan P., Medaković, Vesna, Veljković, Dušan Ž., Zarić, Snežana D., "Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database" in Acta Crystallographica, section A, A77 (2021):C192,
https://doi.org/10.1107/S0108767321094903 . .

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4562
AB  - Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural
Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the
Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of
crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the
interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from
the PDB, they show preference for T-shaped geometries with small offsets.
PB  - USA : American Chemical Society
T2  - Crystal Growth & Design
T1  - Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures
VL  - 21
IS  - 4
SP  - 1898
EP  - 1904
DO  - 10.1021/acs.cgd.0c01514
ER  - 

@article{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2021",
abstract = "Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural
Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the
Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of
crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the
interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from
the PDB, they show preference for T-shaped geometries with small offsets.",
publisher = "USA : American Chemical Society",
journal = "Crystal Growth & Design",
title = "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures",
volume = "21",
number = "4",
pages = "1898-1904",
doi = "10.1021/acs.cgd.0c01514"
}

Živković, J. M., Stanković, I. M., Ninković, D. B.,& Zarić, S. D.. (2021). Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design
USA : American Chemical Society., 21(4), 1898-1904.
https://doi.org/10.1021/acs.cgd.0c01514

Živković JM, Stanković IM, Ninković DB, Zarić SD. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design. 2021;21(4):1898-1904.
doi:10.1021/acs.cgd.0c01514 .

Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan B., Zarić, Snežana D., "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures" in Crystal Growth & Design, 21, no. 4 (2021):1898-1904,
https://doi.org/10.1021/acs.cgd.0c01514 . .

TY  - DATA
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4562
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4563
AB  - Additional graphics and tables; methodology, CSD and PDB searches; results from CSD search; calculations; results from PDB search.
PB  - USA : American Chemical Society
T2  - Crystal Growth & Design
T1  - Supplementary information for: "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures"
DO  - 10.1021/acs.cgd.0c01514.s001
ER  - 

@misc{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2021",
abstract = "Additional graphics and tables; methodology, CSD and PDB searches; results from CSD search; calculations; results from PDB search.",
publisher = "USA : American Chemical Society",
journal = "Crystal Growth & Design",
title = "Supplementary information for: "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures"",
doi = "10.1021/acs.cgd.0c01514.s001"
}

Živković, J. M., Stanković, I. M., Ninković, D. B.,& Zarić, S. D.. (2021). Supplementary information for: "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures". in Crystal Growth & Design
USA : American Chemical Society..
https://doi.org/10.1021/acs.cgd.0c01514.s001

Živković JM, Stanković IM, Ninković DB, Zarić SD. Supplementary information for: "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures". in Crystal Growth & Design. 2021;.
doi:10.1021/acs.cgd.0c01514.s001 .

Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan B., Zarić, Snežana D., "Supplementary information for: "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures"" in Crystal Growth & Design (2021),
https://doi.org/10.1021/acs.cgd.0c01514.s001 . .

TY  - JOUR
AU  - Stanojević, Ana
AU  - Milovanović, Branislav
AU  - Stanković, Ivana
AU  - Etinski, Mihajlo
AU  - Petković, Milena
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4838
AB  - The planarity and the appropriate size of the porphyrin ring make porphyrin derivatives ideal ligands for stacking to guanine quartets and they could thus be used as anti-cancer drugs. In this contribution we analyzed complexes of a guanine quartet with a porphyrin molecule, magnesium porphyrin and calcium porphyrin. As magnesium and calcium ions are located in the center and above the porphyrin ring, respectively, the two metalloporphyrins are expected to have different impacts on the target. The optimized structures of the three systems revealed geometrical changes in the guanine quartet upon complexation: while stacking of porphyrin and magnesium porphyrin does not induce significant changes, calcium porphyrin considerably distorts the quartet's structure, which has significant implications for the binding properties among guanine molecules. Ab initio molecular dynamics simulations revealed that the systems perform small fluctuations around the equilibrium structures. The largest atom displacements are performed by the calcium ion. The interacting quantum atoms methodology enabled analysis of the binding properties in the studied complexes. Interestingly, although the proximity of the calcium ion is responsible for the quartet's pronounced deformation and weakening of guanine-guanine binding, it also enables stronger binding of the metal ion to the quartet, resulting in a more stable complex. These results imply that metalloporphyrin-like ligands with out-of-plane central ions might represent promising drug candidates in anti-tumor treatment.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - The significance of the metal cation in guanine-quartet - metalloporphyrin complexes
VL  - 23
IS  - 1
IS  - 574
EP  - 584
DO  - 10.1039/d0cp05798c
ER  - 

@article{
author = "Stanojević, Ana and Milovanović, Branislav and Stanković, Ivana and Etinski, Mihajlo and Petković, Milena",
year = "2021",
abstract = "The planarity and the appropriate size of the porphyrin ring make porphyrin derivatives ideal ligands for stacking to guanine quartets and they could thus be used as anti-cancer drugs. In this contribution we analyzed complexes of a guanine quartet with a porphyrin molecule, magnesium porphyrin and calcium porphyrin. As magnesium and calcium ions are located in the center and above the porphyrin ring, respectively, the two metalloporphyrins are expected to have different impacts on the target. The optimized structures of the three systems revealed geometrical changes in the guanine quartet upon complexation: while stacking of porphyrin and magnesium porphyrin does not induce significant changes, calcium porphyrin considerably distorts the quartet's structure, which has significant implications for the binding properties among guanine molecules. Ab initio molecular dynamics simulations revealed that the systems perform small fluctuations around the equilibrium structures. The largest atom displacements are performed by the calcium ion. The interacting quantum atoms methodology enabled analysis of the binding properties in the studied complexes. Interestingly, although the proximity of the calcium ion is responsible for the quartet's pronounced deformation and weakening of guanine-guanine binding, it also enables stronger binding of the metal ion to the quartet, resulting in a more stable complex. These results imply that metalloporphyrin-like ligands with out-of-plane central ions might represent promising drug candidates in anti-tumor treatment.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "The significance of the metal cation in guanine-quartet - metalloporphyrin complexes",
volume = "23",
number = "1, 574",
pages = "584",
doi = "10.1039/d0cp05798c"
}

Stanojević, A., Milovanović, B., Stanković, I., Etinski, M.,& Petković, M.. (2021). The significance of the metal cation in guanine-quartet - metalloporphyrin complexes. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 23(1).
https://doi.org/10.1039/d0cp05798c

Stanojević A, Milovanović B, Stanković I, Etinski M, Petković M. The significance of the metal cation in guanine-quartet - metalloporphyrin complexes. in Physical Chemistry Chemical Physics. 2021;23(1):null-584.
doi:10.1039/d0cp05798c .

Stanojević, Ana, Milovanović, Branislav, Stanković, Ivana, Etinski, Mihajlo, Petković, Milena, "The significance of the metal cation in guanine-quartet - metalloporphyrin complexes" in Physical Chemistry Chemical Physics, 23, no. 1 (2021),
https://doi.org/10.1039/d0cp05798c . .

TY  - JOUR
AU  - Bajić, Vladan
AU  - Misić, Nataša
AU  - Stanković, Ivana
AU  - Zarić, Božidarka
AU  - Perry, George
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4773
AB  - Does Alzheimer Disease show a decline in cognitive functions that relate to the awareness of external reality? In this paper, we will propose a perspective that patients with increasing symptoms of AD show a change in the awareness of subjective versus objective representative axis of reality thus consequently move to a more internal like perception of reality. This paradigm shift suggests that new insights into the dynamicity of the conscious representation of reality in the AD brain may give us new clues to the very early signs of memory and self-awareness impairment that originates from, in our view the microtubules. Dialog between Adso and William, in Umberto Eco’s The Name of the Rose, Third Day: Vespers. “But how does it happen,” I said with admiration, “that you were able to solve the mystery of the library looking at it from the outside, and you were unable to solve it when you were inside?” “Thus, God knows the world, because He conceived it in His mind, as if it was from the outside, before it was created, and we do not know its rule, because we live inside it, having found it already made.
PB  - SAGE Publications Ltd
T2  - Neuroscience Insights
T1  - Alzheimer’s and Consciousness: How Much Subjectivity Is Objective?
VL  - 16
DO  - 10.1177/26331055211033869
ER  - 

@article{
author = "Bajić, Vladan and Misić, Nataša and Stanković, Ivana and Zarić, Božidarka and Perry, George",
year = "2021",
abstract = "Does Alzheimer Disease show a decline in cognitive functions that relate to the awareness of external reality? In this paper, we will propose a perspective that patients with increasing symptoms of AD show a change in the awareness of subjective versus objective representative axis of reality thus consequently move to a more internal like perception of reality. This paradigm shift suggests that new insights into the dynamicity of the conscious representation of reality in the AD brain may give us new clues to the very early signs of memory and self-awareness impairment that originates from, in our view the microtubules. Dialog between Adso and William, in Umberto Eco’s The Name of the Rose, Third Day: Vespers. “But how does it happen,” I said with admiration, “that you were able to solve the mystery of the library looking at it from the outside, and you were unable to solve it when you were inside?” “Thus, God knows the world, because He conceived it in His mind, as if it was from the outside, before it was created, and we do not know its rule, because we live inside it, having found it already made.",
publisher = "SAGE Publications Ltd",
journal = "Neuroscience Insights",
title = "Alzheimer’s and Consciousness: How Much Subjectivity Is Objective?",
volume = "16",
doi = "10.1177/26331055211033869"
}

Bajić, V., Misić, N., Stanković, I., Zarić, B.,& Perry, G.. (2021). Alzheimer’s and Consciousness: How Much Subjectivity Is Objective?. in Neuroscience Insights
SAGE Publications Ltd., 16.
https://doi.org/10.1177/26331055211033869

Bajić V, Misić N, Stanković I, Zarić B, Perry G. Alzheimer’s and Consciousness: How Much Subjectivity Is Objective?. in Neuroscience Insights. 2021;16.
doi:10.1177/26331055211033869 .

Bajić, Vladan, Misić, Nataša, Stanković, Ivana, Zarić, Božidarka, Perry, George, "Alzheimer’s and Consciousness: How Much Subjectivity Is Objective?" in Neuroscience Insights, 16 (2021),
https://doi.org/10.1177/26331055211033869 . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3987
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.

Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.

Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković D, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan, Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3990
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković D, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan, Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Stanković, Ivana
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3395
AB  - The study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are -5.12 and -4.40 kcal/mol, at offsets of 1.5 and 3.0 Å, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are -3.98 and -5.39 kcal/mol, at offsets of 3.0 Å. These interactions are stronger than benzene/benzene stacking (-2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 Å) can be strong, stronger than -2.0 kcal/mol.
PB  - American Chemical Society (ACS)
T2  - Crystal Growth and Design
T1  - Phenol and Toluene Stacking Interactions, including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces
VL  - 20
SP  - 1025
EP  - 1034
DO  - 10.1021/acs.cgd.9b01353
ER  - 

@article{
author = "Živković, Jelena M. and Stanković, Ivana and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2020",
abstract = "The study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are -5.12 and -4.40 kcal/mol, at offsets of 1.5 and 3.0 Å, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are -3.98 and -5.39 kcal/mol, at offsets of 3.0 Å. These interactions are stronger than benzene/benzene stacking (-2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 Å) can be strong, stronger than -2.0 kcal/mol.",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth and Design",
title = "Phenol and Toluene Stacking Interactions, including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces",
volume = "20",
pages = "1025-1034",
doi = "10.1021/acs.cgd.9b01353"
}

Živković, J. M., Stanković, I., Ninković, D. B.,& Zarić, S. D.. (2020). Phenol and Toluene Stacking Interactions, including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. in Crystal Growth and Design
American Chemical Society (ACS)., 20, 1025-1034.
https://doi.org/10.1021/acs.cgd.9b01353

Živković JM, Stanković I, Ninković DB, Zarić SD. Phenol and Toluene Stacking Interactions, including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. in Crystal Growth and Design. 2020;20:1025-1034.
doi:10.1021/acs.cgd.9b01353 .

Živković, Jelena M., Stanković, Ivana, Ninković, Dragan B., Zarić, Snežana D., "Phenol and Toluene Stacking Interactions, including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces" in Crystal Growth and Design, 20 (2020):1025-1034,
https://doi.org/10.1021/acs.cgd.9b01353 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Stanković, Ivana
AU  - Zarić, Snežana D.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3977
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3586
AB  - Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
VL  - 22
IS  - 7
SP  - 4138
EP  - 4143
DO  - 10.1039/C9CP07042G
ER  - 

@article{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Stanković, Ivana and Zarić, Snežana D.",
year = "2020",
abstract = "Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface",
volume = "22",
number = "7",
pages = "4138-4143",
doi = "10.1039/C9CP07042G"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Stanković, I.,& Zarić, S. D.. (2020). How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 22(7), 4138-4143.
https://doi.org/10.1039/C9CP07042G

Milovanović MR, Živković JM, Ninković D, Stanković I, Zarić SD. How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics. 2020;22(7):4138-4143.
doi:10.1039/C9CP07042G .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Stanković, Ivana, Zarić, Snežana D., "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface" in Physical Chemistry Chemical Physics, 22, no. 7 (2020):4138-4143,
https://doi.org/10.1039/C9CP07042G . .

TY  - JOUR
AU  - Stanković, Ivana
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3519
AB  - The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations
VL  - 157
SP  - 1
EP  - 9
DO  - 10.1016/j.ijbiomac.2020.03.251
ER  - 

@article{
author = "Stanković, Ivana and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2020",
abstract = "The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations",
volume = "157",
pages = "1-9",
doi = "10.1016/j.ijbiomac.2020.03.251"
}

Stanković, I., Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules
Elsevier., 157, 1-9.
https://doi.org/10.1016/j.ijbiomac.2020.03.251

Stanković I, Blagojević Filipović JP, Zarić SD. Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules. 2020;157:1-9.
doi:10.1016/j.ijbiomac.2020.03.251 .

Stanković, Ivana, Blagojević Filipović, Jelena P., Zarić, Snežana D., "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations" in International Journal of Biological Macromolecules, 157 (2020):1-9,
https://doi.org/10.1016/j.ijbiomac.2020.03.251 . .

TY  - JOUR
AU  - Stanković, Ivana
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3520
AB  - The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations
VL  - 157
SP  - 1
EP  - 9
DO  - 10.1016/j.ijbiomac.2020.03.251
ER  - 

@article{
author = "Stanković, Ivana and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2020",
abstract = "The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations",
volume = "157",
pages = "1-9",
doi = "10.1016/j.ijbiomac.2020.03.251"
}

Stanković, I., Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules
Elsevier., 157, 1-9.
https://doi.org/10.1016/j.ijbiomac.2020.03.251

Stanković I, Blagojević Filipović JP, Zarić SD. Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules. 2020;157:1-9.
doi:10.1016/j.ijbiomac.2020.03.251 .

Stanković, Ivana, Blagojević Filipović, Jelena P., Zarić, Snežana D., "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations" in International Journal of Biological Macromolecules, 157 (2020):1-9,
https://doi.org/10.1016/j.ijbiomac.2020.03.251 . .

TY  - JOUR
AU  - Stanković, Ivana
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3606
AB  - Amyloids are proteins of a cross-β structure found as deposits in several diseases and also in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in amyloid deposits. Although they are not indispensable,  aromatic amino acids, phenylalanine, tyrosine and tryptophan, enhance significantly the kinetics of formation and thermodynamic stability, while tape or ribbon-like morphology is represented in systems with experimentally detected π-π interactions between aromatic rings. Analysis of geometries and energies of the amyloid  PDB structures indicate the prevalence of aromatic-nonaromatic interactions and confirm that aromatic-aromatic interactions are not crucial for the amyloid formation.
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Role of aromatic amino acids in amyloid self-assembly
VL  - 156
SP  - 949
EP  - 959
DO  - 10.1016/j.ijbiomac.2020.03.064
ER  - 

@article{
author = "Stanković, Ivana and Niu, Shuqiang and Hall, Michael B. and Zarić, Snežana D.",
year = "2020",
abstract = "Amyloids are proteins of a cross-β structure found as deposits in several diseases and also in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in amyloid deposits. Although they are not indispensable,  aromatic amino acids, phenylalanine, tyrosine and tryptophan, enhance significantly the kinetics of formation and thermodynamic stability, while tape or ribbon-like morphology is represented in systems with experimentally detected π-π interactions between aromatic rings. Analysis of geometries and energies of the amyloid  PDB structures indicate the prevalence of aromatic-nonaromatic interactions and confirm that aromatic-aromatic interactions are not crucial for the amyloid formation.",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Role of aromatic amino acids in amyloid self-assembly",
volume = "156",
pages = "949-959",
doi = "10.1016/j.ijbiomac.2020.03.064"
}

Stanković, I., Niu, S., Hall, M. B.,& Zarić, S. D.. (2020). Role of aromatic amino acids in amyloid self-assembly. in International Journal of Biological Macromolecules
Elsevier., 156, 949-959.
https://doi.org/10.1016/j.ijbiomac.2020.03.064

Stanković I, Niu S, Hall MB, Zarić SD. Role of aromatic amino acids in amyloid self-assembly. in International Journal of Biological Macromolecules. 2020;156:949-959.
doi:10.1016/j.ijbiomac.2020.03.064 .

Stanković, Ivana, Niu, Shuqiang, Hall, Michael B., Zarić, Snežana D., "Role of aromatic amino acids in amyloid self-assembly" in International Journal of Biological Macromolecules, 156 (2020):949-959,
https://doi.org/10.1016/j.ijbiomac.2020.03.064 . .

TY  - JOUR
AU  - Stanković, Ivana
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3609
AB  - Amyloids are proteins of a cross-β structure found as deposits in several diseases and also in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in amyloid deposits. Although they are not indispensable,  aromatic amino acids, phenylalanine, tyrosine and tryptophan, enhance significantly the kinetics of formation and thermodynamic stability, while tape or ribbon-like morphology is represented in systems with experimentally detected π-π interactions between aromatic rings. Analysis of geometries and energies of the amyloid  PDB structures indicate the prevalence of aromatic-nonaromatic interactions and confirm that aromatic-aromatic interactions are not crucial for the amyloid formation.
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Role of aromatic amino acids in amyloid self-assembly
VL  - 156
SP  - 949
EP  - 959
DO  - 10.1016/j.ijbiomac.2020.03.064
ER  - 

@article{
author = "Stanković, Ivana and Niu, Shuqiang and Hall, Michael B. and Zarić, Snežana D.",
year = "2020",
abstract = "Amyloids are proteins of a cross-β structure found as deposits in several diseases and also in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in amyloid deposits. Although they are not indispensable,  aromatic amino acids, phenylalanine, tyrosine and tryptophan, enhance significantly the kinetics of formation and thermodynamic stability, while tape or ribbon-like morphology is represented in systems with experimentally detected π-π interactions between aromatic rings. Analysis of geometries and energies of the amyloid  PDB structures indicate the prevalence of aromatic-nonaromatic interactions and confirm that aromatic-aromatic interactions are not crucial for the amyloid formation.",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Role of aromatic amino acids in amyloid self-assembly",
volume = "156",
pages = "949-959",
doi = "10.1016/j.ijbiomac.2020.03.064"
}

Stanković, I., Niu, S., Hall, M. B.,& Zarić, S. D.. (2020). Role of aromatic amino acids in amyloid self-assembly. in International Journal of Biological Macromolecules
Elsevier., 156, 949-959.
https://doi.org/10.1016/j.ijbiomac.2020.03.064

Stanković I, Niu S, Hall MB, Zarić SD. Role of aromatic amino acids in amyloid self-assembly. in International Journal of Biological Macromolecules. 2020;156:949-959.
doi:10.1016/j.ijbiomac.2020.03.064 .

Stanković, Ivana, Niu, Shuqiang, Hall, Michael B., Zarić, Snežana D., "Role of aromatic amino acids in amyloid self-assembly" in International Journal of Biological Macromolecules, 156 (2020):949-959,
https://doi.org/10.1016/j.ijbiomac.2020.03.064 . .

TY  - JOUR
AU  - Etinski, Mihajlo
AU  - Stanković, Ivana
AU  - Puthenkalathilc, Rakesh C.
AU  - Ensing, Bernd
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3396
AB  - The diiron benzenedithiolato carbonyl complex is a biomimetic catalyst for proton reduction whose catalytic pathways depend on the solvent properties and the proton donor acidity. Previous studies showed that the initial steps in electrocatalytic generation of dihydrogen in acetonitrile involve a two-electron reduction followed by protonation, but the structures and physical properties of other intermediates are not known. We have performed a systematic quantum chemical analysis of the reduced and protonated complexes with benzenedithiolato and benzenediselenato ligands that can be formed by addition of up to three electrons and/or protons. The exchange of the sulfur atoms by selenium increases the basicity of the iron atoms but is not favorable for the protonation of the chalcogen atoms. Our results show that the most stable singly protonated complexes possess the proton in a bridging position between both irons, irrespective of the total complex charge. The second proton can be attached to a chalcogen atom or to an iron atom in a terminal position, depending on the complex charge. The most stable isomers of the triply protonated complexes have protons in the bridging and terminal positions as well as one proton bound to a chalcogen atom. Standard reduction potentials and acidities of all examined complexes were computed. We also discussed possible intermediates and reaction pathways in the electrocatalytic proton reduction to molecular hydrogen formation.
PB  - Royal Society of Chemistry
T2  - New Journal of Chemistry
T1  - A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands
VL  - 44
IS  - 3
SP  - 932
EP  - 941
DO  - 10.1039/c9nj04887a
ER  - 

@article{
author = "Etinski, Mihajlo and Stanković, Ivana and Puthenkalathilc, Rakesh C. and Ensing, Bernd",
year = "2020",
abstract = "The diiron benzenedithiolato carbonyl complex is a biomimetic catalyst for proton reduction whose catalytic pathways depend on the solvent properties and the proton donor acidity. Previous studies showed that the initial steps in electrocatalytic generation of dihydrogen in acetonitrile involve a two-electron reduction followed by protonation, but the structures and physical properties of other intermediates are not known. We have performed a systematic quantum chemical analysis of the reduced and protonated complexes with benzenedithiolato and benzenediselenato ligands that can be formed by addition of up to three electrons and/or protons. The exchange of the sulfur atoms by selenium increases the basicity of the iron atoms but is not favorable for the protonation of the chalcogen atoms. Our results show that the most stable singly protonated complexes possess the proton in a bridging position between both irons, irrespective of the total complex charge. The second proton can be attached to a chalcogen atom or to an iron atom in a terminal position, depending on the complex charge. The most stable isomers of the triply protonated complexes have protons in the bridging and terminal positions as well as one proton bound to a chalcogen atom. Standard reduction potentials and acidities of all examined complexes were computed. We also discussed possible intermediates and reaction pathways in the electrocatalytic proton reduction to molecular hydrogen formation.",
publisher = "Royal Society of Chemistry",
journal = "New Journal of Chemistry",
title = "A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands",
volume = "44",
number = "3",
pages = "932-941",
doi = "10.1039/c9nj04887a"
}

Etinski, M., Stanković, I., Puthenkalathilc, R. C.,& Ensing, B.. (2020). A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands. in New Journal of Chemistry
Royal Society of Chemistry., 44(3), 932-941.
https://doi.org/10.1039/c9nj04887a

Etinski M, Stanković I, Puthenkalathilc RC, Ensing B. A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands. in New Journal of Chemistry. 2020;44(3):932-941.
doi:10.1039/c9nj04887a .

Etinski, Mihajlo, Stanković, Ivana, Puthenkalathilc, Rakesh C., Ensing, Bernd, "A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands" in New Journal of Chemistry, 44, no. 3 (2020):932-941,
https://doi.org/10.1039/c9nj04887a . .

TY  - JOUR
AU  - Skaf, Munir Salomao
AU  - Polikarpov, Igor
AU  - Stanković, Ivana
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3631
AB  - The linker of the endoglucanase from Xanthomonas campestris pv. campestris ((PT)12) has a specific sequence, a repeating proline-threonine motif. In order to understand its role, it has been compared to a regular sequence linker, in this work-the cellobiohydrolase 2 from Trichoderma reesei (CBH2). Elastic properties of the two linkers have been estimated by calculating free energy profile along the linker length from an enhanced sampling molecular dynamics simulation. The (PT)12 exhibits more pronounced elastic behaviour than CBH2. The PT repeating motif results in a two-mode energy profile which could be very useful in the enzyme motions along the substrate during hydrolytic catalysis.
PB  - Springer Nature Switzerland AG 2020
T2  - Journal of Molecular Modeling
T1  - A linker of the proline-threonine repeatingmotif sequence is bimodal
VL  - 26
IS  - 178
IS  - 7
DO  - 10.1007/s00894-020-04434-0
ER  - 

@article{
author = "Skaf, Munir Salomao and Polikarpov, Igor and Stanković, Ivana",
year = "2020",
abstract = "The linker of the endoglucanase from Xanthomonas campestris pv. campestris ((PT)12) has a specific sequence, a repeating proline-threonine motif. In order to understand its role, it has been compared to a regular sequence linker, in this work-the cellobiohydrolase 2 from Trichoderma reesei (CBH2). Elastic properties of the two linkers have been estimated by calculating free energy profile along the linker length from an enhanced sampling molecular dynamics simulation. The (PT)12 exhibits more pronounced elastic behaviour than CBH2. The PT repeating motif results in a two-mode energy profile which could be very useful in the enzyme motions along the substrate during hydrolytic catalysis.",
publisher = "Springer Nature Switzerland AG 2020",
journal = "Journal of Molecular Modeling",
title = "A linker of the proline-threonine repeatingmotif sequence is bimodal",
volume = "26",
number = "178, 7",
doi = "10.1007/s00894-020-04434-0"
}

Skaf, M. S., Polikarpov, I.,& Stanković, I.. (2020). A linker of the proline-threonine repeatingmotif sequence is bimodal. in Journal of Molecular Modeling
Springer Nature Switzerland AG 2020., 26(178).
https://doi.org/10.1007/s00894-020-04434-0

Skaf MS, Polikarpov I, Stanković I. A linker of the proline-threonine repeatingmotif sequence is bimodal. in Journal of Molecular Modeling. 2020;26(178).
doi:10.1007/s00894-020-04434-0 .

Skaf, Munir Salomao, Polikarpov, Igor, Stanković, Ivana, "A linker of the proline-threonine repeatingmotif sequence is bimodal" in Journal of Molecular Modeling, 26, no. 178 (2020),
https://doi.org/10.1007/s00894-020-04434-0 . .

TY  - JOUR
AU  - Milovanović, Branislav
AU  - Stanković, Ivana
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3733
AB  - Guanine self-assemblies are promising supramolecular
platforms for optoelectronic applications. The study (Hua et al., J. Phys. Chem. C 2012, 116, 14,682−14,689) reported that alkaline cations cannot modulate the electronic absorption spectrum of G-quadruplexes, although a cation effect is observable
during electronic relaxation due to different mobility of Na+ and K+ cations. In this work, we theoretically examined whether divalent Mg2+ and Ca2+ cations and hydration might shift excited charge-transfer states of a cation-templated stacked G-quartet to the absorption red tail. Our results showed that earth alkaline cations
blue-shifted nπ* states and stabilized charge-transfer ππ* states relative to those of complexes with alkaline cations, although the number of charge-separation states was not significantly modified. Earth alkaline cations were not able to considerably increase the
amount of charge-transfer states below the Lb excitonic states. Hydration shifted charge-transfer states of the Na+-coordinated Goctet to the absorption red tail, although this part of the spectrum was still dominated by monomer-like excitations. We found Goctet electron detachment states at low excitation energies in aqueous solution. These states were distributed over a broad range of excitation energies and could be responsible for oxidative damage observed upon UV irradiation of biological G-quadruplexes.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry A
T1  - Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration
VL  - 124
IS  - 40
SP  - 8101
EP  - 8111
DO  - 10.1021/acs.jpca.0c05022
ER  - 

@article{
author = "Milovanović, Branislav and Stanković, Ivana and Petković, Milena and Etinski, Mihajlo",
year = "2020",
abstract = "Guanine self-assemblies are promising supramolecular
platforms for optoelectronic applications. The study (Hua et al., J. Phys. Chem. C 2012, 116, 14,682−14,689) reported that alkaline cations cannot modulate the electronic absorption spectrum of G-quadruplexes, although a cation effect is observable
during electronic relaxation due to different mobility of Na+ and K+ cations. In this work, we theoretically examined whether divalent Mg2+ and Ca2+ cations and hydration might shift excited charge-transfer states of a cation-templated stacked G-quartet to the absorption red tail. Our results showed that earth alkaline cations
blue-shifted nπ* states and stabilized charge-transfer ππ* states relative to those of complexes with alkaline cations, although the number of charge-separation states was not significantly modified. Earth alkaline cations were not able to considerably increase the
amount of charge-transfer states below the Lb excitonic states. Hydration shifted charge-transfer states of the Na+-coordinated Goctet to the absorption red tail, although this part of the spectrum was still dominated by monomer-like excitations. We found Goctet electron detachment states at low excitation energies in aqueous solution. These states were distributed over a broad range of excitation energies and could be responsible for oxidative damage observed upon UV irradiation of biological G-quadruplexes.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry A",
title = "Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration",
volume = "124",
number = "40",
pages = "8101-8111",
doi = "10.1021/acs.jpca.0c05022"
}

Milovanović, B., Stanković, I., Petković, M.,& Etinski, M.. (2020). Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration. in The Journal of Physical Chemistry A
American Chemical Society (ACS)., 124(40), 8101-8111.
https://doi.org/10.1021/acs.jpca.0c05022

Milovanović B, Stanković I, Petković M, Etinski M. Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration. in The Journal of Physical Chemistry A. 2020;124(40):8101-8111.
doi:10.1021/acs.jpca.0c05022 .

Milovanović, Branislav, Stanković, Ivana, Petković, Milena, Etinski, Mihajlo, "Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration" in The Journal of Physical Chemistry A, 124, no. 40 (2020):8101-8111,
https://doi.org/10.1021/acs.jpca.0c05022 . .

TY  - JOUR
AU  - Milovanović, Branislav
AU  - Stanković, Ivana
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3734
AB  - Guanine self-assemblies are promising supramolecularplatforms for optoelectronic applications. The study (Hua et al., J. Phys. Chem. C 2012, 116, 14,682−14,689) reported that alkaline cations cannot modulate the electronic absorption spectrum of G-quadruplexes, although a cation effect is observableduring electronic relaxation due to different mobility of Na+ and K+ cations. In this work, we theoretically examined whether divalent Mg2+ and Ca2+ cations and hydration might shift excited charge-transfer states of a cation-templated stacked G-quartet to the absorption red tail. Our results showed that earth alkaline cationsblue-shifted nπ* states and stabilized charge-transfer ππ* states relative to those of complexes with alkaline cations, although the number of charge-separation states was not significantly modified. Earth alkaline cations were not able to considerably increase theamount of charge-transfer states below the Lb excitonic states. Hydration shifted charge-transfer states of the Na+-coordinated Goctet to the absorption red tail, although this part of the spectrum was still dominated by monomer-like excitations. We found Goctet electron detachment states at low excitation energies in aqueous solution. These states were distributed over a broad range of excitation energies and could be responsible for oxidative damage observed upon UV irradiation of biological G-quadruplexes.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry A
T1  - Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration
VL  - 124
IS  - 40
SP  - 8101
EP  - 8111
DO  - 10.1021/acs.jpca.0c05022
ER  - 

@article{
author = "Milovanović, Branislav and Stanković, Ivana and Petković, Milena and Etinski, Mihajlo",
year = "2020",
abstract = "Guanine self-assemblies are promising supramolecularplatforms for optoelectronic applications. The study (Hua et al., J. Phys. Chem. C 2012, 116, 14,682−14,689) reported that alkaline cations cannot modulate the electronic absorption spectrum of G-quadruplexes, although a cation effect is observableduring electronic relaxation due to different mobility of Na+ and K+ cations. In this work, we theoretically examined whether divalent Mg2+ and Ca2+ cations and hydration might shift excited charge-transfer states of a cation-templated stacked G-quartet to the absorption red tail. Our results showed that earth alkaline cationsblue-shifted nπ* states and stabilized charge-transfer ππ* states relative to those of complexes with alkaline cations, although the number of charge-separation states was not significantly modified. Earth alkaline cations were not able to considerably increase theamount of charge-transfer states below the Lb excitonic states. Hydration shifted charge-transfer states of the Na+-coordinated Goctet to the absorption red tail, although this part of the spectrum was still dominated by monomer-like excitations. We found Goctet electron detachment states at low excitation energies in aqueous solution. These states were distributed over a broad range of excitation energies and could be responsible for oxidative damage observed upon UV irradiation of biological G-quadruplexes.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry A",
title = "Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration",
volume = "124",
number = "40",
pages = "8101-8111",
doi = "10.1021/acs.jpca.0c05022"
}

Milovanović, B., Stanković, I., Petković, M.,& Etinski, M.. (2020). Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration. in The Journal of Physical Chemistry A
American Chemical Society (ACS)., 124(40), 8101-8111.
https://doi.org/10.1021/acs.jpca.0c05022

Milovanović B, Stanković I, Petković M, Etinski M. Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration. in The Journal of Physical Chemistry A. 2020;124(40):8101-8111.
doi:10.1021/acs.jpca.0c05022 .

Milovanović, Branislav, Stanković, Ivana, Petković, Milena, Etinski, Mihajlo, "Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration" in The Journal of Physical Chemistry A, 124, no. 40 (2020):8101-8111,
https://doi.org/10.1021/acs.jpca.0c05022 . .

TY  - CONF
AU  - Ninković, Dragan B.
AU  - Veljković, Dušan
AU  - Malenov, Dusan P.
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana
AU  - Veljković, Ivana S.
AU  - Medaković, Vesna B.
AU  - Blagojević Filipović, Jelena
AU  - Vojislavljević-Vasilev, Dubravka Z.
AU  - Zarić, Snežana
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6620
AB  - Our research is based on analyzing data in crystal structures from the Cambridge Structural Database (CSD) and on quantum chemical calculations. The analysis of the data from the CSD enable to recognize interactions in crystal structures and to describe the geometries of these interactions, while by quantum chemical calculations we can evaluate interaction energies and find the most stable interaction geometries. Using this methodology we were able to recognize and describe several new types of noncovalent interactions. Our study of planar metal-chelate rings interactions showed possibility of chelate ring stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions of metal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules. Studies of interactions of coordinated water and ammonia indicate stronger hydrogen bonds and stronger OH/pi and NH/pi interactions of coordinated in comparison to noncoordianted water and ammonia. The calculations on OH/M interac-tions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongest hydrogen bonds in any molecular system. The studies on aromatic molecules indicate stacking interactions at large horizontal dispacements between two aromatic molecules with significantly strong interacitons, the energy is 70% of the strongest stacking geometry. Our data also indicate that stacking interactions of an aliphatic rings with an aromatic ring are stonger than interactions between two aromatic molecules, while aliphatic/aromatic interactions are very frequent in protein structures.
PB  - Serbian Crystallographic Society
C3  - 26th Conference of the Serbian Crystallographic Society, Abstracts, Silver Lake, Serbia / XXVI Konferencija Srpskog kristalografskog društva, Izvodi radova, Srebrno jezero, Srbija
T1  - Noncovalent Interactions оf Metal Complexes аnd Aromatic Molecules
SP  - 9
EP  - 9
UR  - https://hdl.handle.net/21.15107/rcub_cer_6620
ER  - 

@conference{
author = "Ninković, Dragan B. and Veljković, Dušan and Malenov, Dusan P. and Milovanović, Milan R. and Stanković, Ivana and Veljković, Ivana S. and Medaković, Vesna B. and Blagojević Filipović, Jelena and Vojislavljević-Vasilev, Dubravka Z. and Zarić, Snežana",
year = "2019",
abstract = "Our research is based on analyzing data in crystal structures from the Cambridge Structural Database (CSD) and on quantum chemical calculations. The analysis of the data from the CSD enable to recognize interactions in crystal structures and to describe the geometries of these interactions, while by quantum chemical calculations we can evaluate interaction energies and find the most stable interaction geometries. Using this methodology we were able to recognize and describe several new types of noncovalent interactions. Our study of planar metal-chelate rings interactions showed possibility of chelate ring stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions of metal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules. Studies of interactions of coordinated water and ammonia indicate stronger hydrogen bonds and stronger OH/pi and NH/pi interactions of coordinated in comparison to noncoordianted water and ammonia. The calculations on OH/M interac-tions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongest hydrogen bonds in any molecular system. The studies on aromatic molecules indicate stacking interactions at large horizontal dispacements between two aromatic molecules with significantly strong interacitons, the energy is 70% of the strongest stacking geometry. Our data also indicate that stacking interactions of an aliphatic rings with an aromatic ring are stonger than interactions between two aromatic molecules, while aliphatic/aromatic interactions are very frequent in protein structures.",
publisher = "Serbian Crystallographic Society",
journal = "26th Conference of the Serbian Crystallographic Society, Abstracts, Silver Lake, Serbia / XXVI Konferencija Srpskog kristalografskog društva, Izvodi radova, Srebrno jezero, Srbija",
title = "Noncovalent Interactions оf Metal Complexes аnd Aromatic Molecules",
pages = "9-9",
url = "https://hdl.handle.net/21.15107/rcub_cer_6620"
}

Ninković, D. B., Veljković, D., Malenov, D. P., Milovanović, M. R., Stanković, I., Veljković, I. S., Medaković, V. B., Blagojević Filipović, J., Vojislavljević-Vasilev, D. Z.,& Zarić, S.. (2019). Noncovalent Interactions оf Metal Complexes аnd Aromatic Molecules. in 26th Conference of the Serbian Crystallographic Society, Abstracts, Silver Lake, Serbia / XXVI Konferencija Srpskog kristalografskog društva, Izvodi radova, Srebrno jezero, Srbija
Serbian Crystallographic Society., 9-9.
https://hdl.handle.net/21.15107/rcub_cer_6620

Ninković DB, Veljković D, Malenov DP, Milovanović MR, Stanković I, Veljković IS, Medaković VB, Blagojević Filipović J, Vojislavljević-Vasilev DZ, Zarić S. Noncovalent Interactions оf Metal Complexes аnd Aromatic Molecules. in 26th Conference of the Serbian Crystallographic Society, Abstracts, Silver Lake, Serbia / XXVI Konferencija Srpskog kristalografskog društva, Izvodi radova, Srebrno jezero, Srbija. 2019;:9-9.
https://hdl.handle.net/21.15107/rcub_cer_6620 .

Ninković, Dragan B., Veljković, Dušan, Malenov, Dusan P., Milovanović, Milan R., Stanković, Ivana, Veljković, Ivana S., Medaković, Vesna B., Blagojević Filipović, Jelena, Vojislavljević-Vasilev, Dubravka Z., Zarić, Snežana, "Noncovalent Interactions оf Metal Complexes аnd Aromatic Molecules" in 26th Conference of the Serbian Crystallographic Society, Abstracts, Silver Lake, Serbia / XXVI Konferencija Srpskog kristalografskog društva, Izvodi radova, Srebrno jezero, Srbija (2019):9-9,
https://hdl.handle.net/21.15107/rcub_cer_6620 .

TY  - JOUR
AU  - Andrić, Jelena M.
AU  - Stanković, Ivana
AU  - Zarić, Snežana D.
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3675
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3521
AB  - The interactions of nucleic acid bases with non-coordinated and coordinated water molecules were studied by analyzing data in the Protein Data Bank (PDB) and by quantum chemical calculations. The analysis of the data in the crystal structures from the PDB indicates that hydrogen bonds involving oxygen or nitrogen atoms of nucleic acid bases and water molecules are shorter when water is bonded to a metal ion. These results are in agreement with the quantum chemical calculations on geometries and interaction energies of hydrogen bonds; the calculations on model systems show that hydrogen bonds of nucleic acid bases with water bonded to a metal ion are stronger than hydrogen bonds with non-coordinated water. These calculated values are similar to the strength of hydrogen bonds between nucleic acid bases. The results presented in this paper may be relevant to understand the role of water molecules and metal ions in the process of replication and stabilization of nucleic acids and also to understand the possible toxicity of metal ion interactions with nucleic acids.
PB  - International Union of Crystallography
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds
VL  - 75
SP  - 301
EP  - 309
DO  - 10.1107/S2052520619001999
ER  - 

@article{
author = "Andrić, Jelena M. and Stanković, Ivana and Zarić, Snežana D.",
year = "2019",
abstract = "The interactions of nucleic acid bases with non-coordinated and coordinated water molecules were studied by analyzing data in the Protein Data Bank (PDB) and by quantum chemical calculations. The analysis of the data in the crystal structures from the PDB indicates that hydrogen bonds involving oxygen or nitrogen atoms of nucleic acid bases and water molecules are shorter when water is bonded to a metal ion. These results are in agreement with the quantum chemical calculations on geometries and interaction energies of hydrogen bonds; the calculations on model systems show that hydrogen bonds of nucleic acid bases with water bonded to a metal ion are stronger than hydrogen bonds with non-coordinated water. These calculated values are similar to the strength of hydrogen bonds between nucleic acid bases. The results presented in this paper may be relevant to understand the role of water molecules and metal ions in the process of replication and stabilization of nucleic acids and also to understand the possible toxicity of metal ion interactions with nucleic acids.",
publisher = "International Union of Crystallography",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds",
volume = "75",
pages = "301-309",
doi = "10.1107/S2052520619001999"
}

Andrić, J. M., Stanković, I.,& Zarić, S. D.. (2019). Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
International Union of Crystallography., 75, 301-309.
https://doi.org/10.1107/S2052520619001999

Andrić JM, Stanković I, Zarić SD. Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;75:301-309.
doi:10.1107/S2052520619001999 .

Andrić, Jelena M., Stanković, Ivana, Zarić, Snežana D., "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75 (2019):301-309,
https://doi.org/10.1107/S2052520619001999 . .

TY  - DATA
AU  - Andrić, Jelena M.
AU  - Stanković, Ivana
AU  - Zarić, Snežana
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4863
AB  - Figure S1. Distance distribution for hydrogen bonds with coordinated and noncoordinated water, separately for different nucleic bases and positions; Table S1. The calculated interaction energies and distances between five nucleic bases and noncoordinated water molecules, at the B3LYP-D3/def2-TZVP (kcal/mol) and corrected for BSSE), MP2/def2-QZVP (kcal/mol) and noncorrected for BSSE) and CCSD(kcal/mol) and T)/CBS level; Table S2. The calculated interaction energies and distances at the B3LYP-D3/def2-TZVP
level between five nucleic bases and water molecules coordinated to Zn2+ ion; Table S3. A number of hydrogen bonds between nucleic bases and coordinated water, and percentage of [M(H2O)n]x+ complexes, with different kinds of metals. Figure S2. Electrostatic potential maps for the nucleic bases. Figure S3. Distribution of the distance between water oxygen and nucleic base oxygen/nitrogen found in
PDB structures for noncoordinated and coordinated water;
PB  - International Union of Crystallography
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Supplementary information for: "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds"
DO  - 10.1107/S2052520619001999/px5010sup1.pdf
ER  - 

@misc{
author = "Andrić, Jelena M. and Stanković, Ivana and Zarić, Snežana",
year = "2019",
abstract = "Figure S1. Distance distribution for hydrogen bonds with coordinated and noncoordinated water, separately for different nucleic bases and positions; Table S1. The calculated interaction energies and distances between five nucleic bases and noncoordinated water molecules, at the B3LYP-D3/def2-TZVP (kcal/mol) and corrected for BSSE), MP2/def2-QZVP (kcal/mol) and noncorrected for BSSE) and CCSD(kcal/mol) and T)/CBS level; Table S2. The calculated interaction energies and distances at the B3LYP-D3/def2-TZVP
level between five nucleic bases and water molecules coordinated to Zn2+ ion; Table S3. A number of hydrogen bonds between nucleic bases and coordinated water, and percentage of [M(H2O)n]x+ complexes, with different kinds of metals. Figure S2. Electrostatic potential maps for the nucleic bases. Figure S3. Distribution of the distance between water oxygen and nucleic base oxygen/nitrogen found in
PDB structures for noncoordinated and coordinated water;",
publisher = "International Union of Crystallography",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Supplementary information for: "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds"",
doi = "10.1107/S2052520619001999/px5010sup1.pdf"
}

Andrić, J. M., Stanković, I.,& Zarić, S.. (2019). Supplementary information for: "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds". in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
International Union of Crystallography..
https://doi.org/10.1107/S2052520619001999/px5010sup1.pdf

Andrić JM, Stanković I, Zarić S. Supplementary information for: "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds". in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;.
doi:10.1107/S2052520619001999/px5010sup1.pdf .

Andrić, Jelena M., Stanković, Ivana, Zarić, Snežana, "Supplementary information for: "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds"" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials (2019),
https://doi.org/10.1107/S2052520619001999/px5010sup1.pdf . .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Stanković, Ivana
AU  - Zarić, Snežana
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6149
AB  - In this study we performed analysis of non-coordinated water containing structures archived in Cambridge Structural Database (CSD), as well as ab-initio calculations on a range of bond lengths and bond angles of water molecule and water dimers.
PB  - Sociedade Portuguesa de Química
C3  - Book of abstracts - 1st Interantional Conference on Noncovalent Interactions (ICNI 2019),2-6 September, Lisbon, Portugal
T1  - Structure of water molecule and water hydrogen bonding: joint Cambridge Structural Database and ab-initio calculations study
SP  - P101
UR  - https://hdl.handle.net/21.15107/rcub_cer_6149
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Stanković, Ivana and Zarić, Snežana",
year = "2019",
abstract = "In this study we performed analysis of non-coordinated water containing structures archived in Cambridge Structural Database (CSD), as well as ab-initio calculations on a range of bond lengths and bond angles of water molecule and water dimers.",
publisher = "Sociedade Portuguesa de Química",
journal = "Book of abstracts - 1st Interantional Conference on Noncovalent Interactions (ICNI 2019),2-6 September, Lisbon, Portugal",
title = "Structure of water molecule and water hydrogen bonding: joint Cambridge Structural Database and ab-initio calculations study",
pages = "P101",
url = "https://hdl.handle.net/21.15107/rcub_cer_6149"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Stanković, I.,& Zarić, S.. (2019). Structure of water molecule and water hydrogen bonding: joint Cambridge Structural Database and ab-initio calculations study. in Book of abstracts - 1st Interantional Conference on Noncovalent Interactions (ICNI 2019),2-6 September, Lisbon, Portugal
Sociedade Portuguesa de Química., P101.
https://hdl.handle.net/21.15107/rcub_cer_6149

Milovanović MR, Živković JM, Ninković DB, Stanković I, Zarić S. Structure of water molecule and water hydrogen bonding: joint Cambridge Structural Database and ab-initio calculations study. in Book of abstracts - 1st Interantional Conference on Noncovalent Interactions (ICNI 2019),2-6 September, Lisbon, Portugal. 2019;:P101.
https://hdl.handle.net/21.15107/rcub_cer_6149 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Stanković, Ivana, Zarić, Snežana, "Structure of water molecule and water hydrogen bonding: joint Cambridge Structural Database and ab-initio calculations study" in Book of abstracts - 1st Interantional Conference on Noncovalent Interactions (ICNI 2019),2-6 September, Lisbon, Portugal (2019):P101,
https://hdl.handle.net/21.15107/rcub_cer_6149 .

TY  - CONF
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6261
AB  - Here, we searched the Cambridge Structural Database to find interactions of stacking benzene, p-phenol and toluene dimers. Beside this, we calculated interaction energies of phenol and toluene dimers and compared with benzene dimers previously calculated.
PB  - Serbian Chemical Society
C3  - Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade
T1  - Study of phenol and toluene stacking interactions, including interactions at large horizontal displacements, in crystal structures and calculated potential energy surfaces
SP  - 154
EP  - 154
UR  - https://hdl.handle.net/21.15107/rcub_cer_6261
ER  - 

@conference{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2019",
abstract = "Here, we searched the Cambridge Structural Database to find interactions of stacking benzene, p-phenol and toluene dimers. Beside this, we calculated interaction energies of phenol and toluene dimers and compared with benzene dimers previously calculated.",
publisher = "Serbian Chemical Society",
journal = "Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade",
title = "Study of phenol and toluene stacking interactions, including interactions at large horizontal displacements, in crystal structures and calculated potential energy surfaces",
pages = "154-154",
url = "https://hdl.handle.net/21.15107/rcub_cer_6261"
}

Živković, J. M., Stanković, I. M., Ninković, D. B.,& Zarić, S. D.. (2019). Study of phenol and toluene stacking interactions, including interactions at large horizontal displacements, in crystal structures and calculated potential energy surfaces. in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade
Serbian Chemical Society., 154-154.
https://hdl.handle.net/21.15107/rcub_cer_6261

Živković JM, Stanković IM, Ninković DB, Zarić SD. Study of phenol and toluene stacking interactions, including interactions at large horizontal displacements, in crystal structures and calculated potential energy surfaces. in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade. 2019;:154-154.
https://hdl.handle.net/21.15107/rcub_cer_6261 .

Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan B., Zarić, Snežana D., "Study of phenol and toluene stacking interactions, including interactions at large horizontal displacements, in crystal structures and calculated potential energy surfaces" in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade (2019):154-154,
https://hdl.handle.net/21.15107/rcub_cer_6261 .