TY  - CONF
AU  - Veljković, Ivana S.
AU  - Malenov, Dusan P.
AU  - Zarić, Snežana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7116
AB  - CCSD(T)/CBS energies for stacking interactions between two tetrathiafulvalene molecules were used as benchmark data to evaluate the performance of dispersion-corrected density functionals in calculating the interaction energies. The results showed that the best functional for TTF-TTF stacking is B2PLYP-D3 with 6-311++G** basis set, which successfully reproduces gold standard CCSD(T)/CBS interaction energies. M06L-D3 functional with 6-311++G** basis set consistently underestimates interaction energies, giving potential energy curves of accurate shapes.
PB  - Society of Physical Chemists of Serbia
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia
T1  - Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions
SP  - 84
EP  - 84
UR  - https://hdl.handle.net/21.15107/rcub_cer_7116
ER  - 

@conference{
author = "Veljković, Ivana S. and Malenov, Dusan P. and Zarić, Snežana",
year = "2021",
abstract = "CCSD(T)/CBS energies for stacking interactions between two tetrathiafulvalene molecules were used as benchmark data to evaluate the performance of dispersion-corrected density functionals in calculating the interaction energies. The results showed that the best functional for TTF-TTF stacking is B2PLYP-D3 with 6-311++G** basis set, which successfully reproduces gold standard CCSD(T)/CBS interaction energies. M06L-D3 functional with 6-311++G** basis set consistently underestimates interaction energies, giving potential energy curves of accurate shapes.",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia",
title = "Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions",
pages = "84-84",
url = "https://hdl.handle.net/21.15107/rcub_cer_7116"
}

Veljković, I. S., Malenov, D. P.,& Zarić, S.. (2021). Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia
Society of Physical Chemists of Serbia., 84-84.
https://hdl.handle.net/21.15107/rcub_cer_7116

Veljković IS, Malenov DP, Zarić S. Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia. 2021;:84-84.
https://hdl.handle.net/21.15107/rcub_cer_7116 .

Veljković, Ivana S., Malenov, Dusan P., Zarić, Snežana, "Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia (2021):84-84,
https://hdl.handle.net/21.15107/rcub_cer_7116 .

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  - 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  - JOUR
AU  - Antonijević, Ivana
AU  - Malenov, Dušan P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2962
AB  - Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol −1 . All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.
PB  - Wiley
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations
VL  - 75
IS  - 1
SP  - 1
EP  - 7
DO  - 10.1107/S2052520618015494
ER  - 

@article{
author = "Antonijević, Ivana and Malenov, Dušan P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2019",
abstract = "Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol −1 . All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.",
publisher = "Wiley",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations",
volume = "75",
number = "1",
pages = "1-7",
doi = "10.1107/S2052520618015494"
}

Antonijević, I., Malenov, D. P., Hall, M. B.,& Zarić, S. D.. (2019). Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Wiley., 75(1), 1-7.
https://doi.org/10.1107/S2052520618015494

Antonijević I, Malenov DP, Hall MB, Zarić SD. Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;75(1):1-7.
doi:10.1107/S2052520618015494 .

Antonijević, Ivana, Malenov, Dušan P., Hall, Michael B., Zarić, Snežana D., "Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75, no. 1 (2019):1-7,
https://doi.org/10.1107/S2052520618015494 . .

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 .

TY  - CONF
AU  - Stanković, Ivana M.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6260
AB  - Amyloids are insoluble proteins of a cross-β structure found as deposits in many diseases. They are largely examined structurally, but there is a lack of a unique structural database for amyloid proteins resolved with atomic resolution. Here, we present a constructed set of amyloid structures found in the Protein Data Bank based on keyword criterion as well as structural features of amyloids described in literature. An amyloid consists of parallel self-assembled β-sheets or coils. The searching filter was performed by python programming. The total number of structures is 109 and it keeps increasing. This database can help further structural general and statistical analysis 
of amyloids.
PB  - Serbian Chemical Society
C3  - Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade
T1  - Amyloid PDB structure set
SP  - 152
EP  - 152
UR  - https://hdl.handle.net/21.15107/rcub_cer_6260
ER  - 

@conference{
author = "Stanković, Ivana M. and Hall, Michael B. and Zarić, Snežana D.",
year = "2019",
abstract = "Amyloids are insoluble proteins of a cross-β structure found as deposits in many diseases. They are largely examined structurally, but there is a lack of a unique structural database for amyloid proteins resolved with atomic resolution. Here, we present a constructed set of amyloid structures found in the Protein Data Bank based on keyword criterion as well as structural features of amyloids described in literature. An amyloid consists of parallel self-assembled β-sheets or coils. The searching filter was performed by python programming. The total number of structures is 109 and it keeps increasing. This database can help further structural general and statistical analysis 
of amyloids.",
publisher = "Serbian Chemical Society",
journal = "Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade",
title = "Amyloid PDB structure set",
pages = "152-152",
url = "https://hdl.handle.net/21.15107/rcub_cer_6260"
}

Stanković, I. M., Hall, M. B.,& Zarić, S. D.. (2019). Amyloid PDB structure set. in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade
Serbian Chemical Society., 152-152.
https://hdl.handle.net/21.15107/rcub_cer_6260

Stanković IM, Hall MB, Zarić SD. Amyloid PDB structure set. in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade. 2019;:152-152.
https://hdl.handle.net/21.15107/rcub_cer_6260 .

Stanković, Ivana M., Hall, Michael B., Zarić, Snežana D., "Amyloid PDB structure set" in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade (2019):152-152,
https://hdl.handle.net/21.15107/rcub_cer_6260 .

TY  - JOUR
AU  - Andrić, Jelena M.
AU  - Antonijević, Ivana
AU  - Janjić, Goran
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2333
AB  - Edge-to-face interactions between two pyridine molecules and the influence of simultaneous hydrogen bonding of one or both of the pyridines to water on those interactions were studied by analyzing data from ab initio calculations. The results show that the edge-to-face interactions of pyridine dimers that are hydrogen bonded to water are generally stronger than those of non-H-bonded pyridine dimers, especially when the donor pyridine forms a hydrogen bond. The binding energy of the most stable edge-to-face interacting H-bonded pyridine dimer is -5.05 kcal/mol, while that for the most stable edge-to-face interacting non-H-bonded pyridine dimer is -3.64 kcal/mol. The interaction energy data obtained in this study cannot be explained solely by the differences in electrostatic potential between pyridine and the pyridine-water dimer. However, the calculated cooperative effect can be predicted using electrostatic potential maps.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules
VL  - 24
IS  - 3
SP  - 60
DO  - 10.1007/s00894-017-3570-y
ER  - 

@article{
author = "Andrić, Jelena M. and Antonijević, Ivana and Janjić, Goran and Zarić, Snežana D.",
year = "2018",
abstract = "Edge-to-face interactions between two pyridine molecules and the influence of simultaneous hydrogen bonding of one or both of the pyridines to water on those interactions were studied by analyzing data from ab initio calculations. The results show that the edge-to-face interactions of pyridine dimers that are hydrogen bonded to water are generally stronger than those of non-H-bonded pyridine dimers, especially when the donor pyridine forms a hydrogen bond. The binding energy of the most stable edge-to-face interacting H-bonded pyridine dimer is -5.05 kcal/mol, while that for the most stable edge-to-face interacting non-H-bonded pyridine dimer is -3.64 kcal/mol. The interaction energy data obtained in this study cannot be explained solely by the differences in electrostatic potential between pyridine and the pyridine-water dimer. However, the calculated cooperative effect can be predicted using electrostatic potential maps.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules",
volume = "24",
number = "3",
pages = "60",
doi = "10.1007/s00894-017-3570-y"
}

Andrić, J. M., Antonijević, I., Janjić, G.,& Zarić, S. D.. (2018). Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules. in Journal of Molecular Modeling
Springer, New York., 24(3), 60.
https://doi.org/10.1007/s00894-017-3570-y

Andrić JM, Antonijević I, Janjić G, Zarić SD. Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules. in Journal of Molecular Modeling. 2018;24(3):60.
doi:10.1007/s00894-017-3570-y .

Andrić, Jelena M., Antonijević, Ivana, Janjić, Goran, Zarić, Snežana D., "Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules" in Journal of Molecular Modeling, 24, no. 3 (2018):60,
https://doi.org/10.1007/s00894-017-3570-y . .

TY  - CONF
AU  - Andrić, Jelena M.
AU  - Stanković, Ivana
AU  - Zarić, Snežana
PY  - 2018
UR  - https://ojs.pmf.uns.ac.rs/index.php/dbe_serbica/issue/view/25/showToc
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4861
AB  - Hydrogen bond interactions between nucleic bases and water have been analyzed by surveying Protein Data Bank (PDB) and quantum chemical calculations, for the noncoordinated and coordinated water molecule. Python homemade script was used for the PDB search and Gaussian09 program was used for the calculations of interaction energy at MP2/def2-QZVP level on model systems. The results from PDB survey and from the calculations are in agreement:
hydrogen bonds are shorter and stronger when water is bonded to a metal ion.
PB  - Novi sad : Faculty of Sciences. Department of Biology and Ecology
C3  - Biologia Serbica
T1  - Binding of metal ions and water molecules to nucleic bases
VL  - 40
IS  - 1
SP  - 98
EP  - 98
UR  - https://hdl.handle.net/21.15107/rcub_cer_4861
ER  - 

@conference{
author = "Andrić, Jelena M. and Stanković, Ivana and Zarić, Snežana",
year = "2018",
abstract = "Hydrogen bond interactions between nucleic bases and water have been analyzed by surveying Protein Data Bank (PDB) and quantum chemical calculations, for the noncoordinated and coordinated water molecule. Python homemade script was used for the PDB search and Gaussian09 program was used for the calculations of interaction energy at MP2/def2-QZVP level on model systems. The results from PDB survey and from the calculations are in agreement:
hydrogen bonds are shorter and stronger when water is bonded to a metal ion.",
publisher = "Novi sad : Faculty of Sciences. Department of Biology and Ecology",
journal = "Biologia Serbica",
title = "Binding of metal ions and water molecules to nucleic bases",
volume = "40",
number = "1",
pages = "98-98",
url = "https://hdl.handle.net/21.15107/rcub_cer_4861"
}

Andrić, J. M., Stanković, I.,& Zarić, S.. (2018). Binding of metal ions and water molecules to nucleic bases. in Biologia Serbica
Novi sad : Faculty of Sciences. Department of Biology and Ecology., 40(1), 98-98.
https://hdl.handle.net/21.15107/rcub_cer_4861

Andrić JM, Stanković I, Zarić S. Binding of metal ions and water molecules to nucleic bases. in Biologia Serbica. 2018;40(1):98-98.
https://hdl.handle.net/21.15107/rcub_cer_4861 .

Andrić, Jelena M., Stanković, Ivana, Zarić, Snežana, "Binding of metal ions and water molecules to nucleic bases" in Biologia Serbica, 40, no. 1 (2018):98-98,
https://hdl.handle.net/21.15107/rcub_cer_4861 .

TY  - CONF
AU  - Andrić, Jelena M.
AU  - Stanković, Ivana
AU  - Zarić, Snežana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4862
AB  - Poster presented at Belgrade BioInformatics Conference 2018 - BelBi 2018, Belgrade, Serbia, June 18-22, 2018
T1  - Binding of metal ions and water molecules to nucleic bases
UR  - https://hdl.handle.net/21.15107/rcub_cer_4862
ER  - 

@conference{
author = "Andrić, Jelena M. and Stanković, Ivana and Zarić, Snežana",
year = "2018",
abstract = "Poster presented at Belgrade BioInformatics Conference 2018 - BelBi 2018, Belgrade, Serbia, June 18-22, 2018",
title = "Binding of metal ions and water molecules to nucleic bases",
url = "https://hdl.handle.net/21.15107/rcub_cer_4862"
}

Andrić, J. M., Stanković, I.,& Zarić, S.. (2018). Binding of metal ions and water molecules to nucleic bases. .
https://hdl.handle.net/21.15107/rcub_cer_4862

Andrić JM, Stanković I, Zarić S. Binding of metal ions and water molecules to nucleic bases. 2018;.
https://hdl.handle.net/21.15107/rcub_cer_4862 .

Andrić, Jelena M., Stanković, Ivana, Zarić, Snežana, "Binding of metal ions and water molecules to nucleic bases" (2018),
https://hdl.handle.net/21.15107/rcub_cer_4862 .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Antonijević, Ivana
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2423
AB  - Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.
PB  - Royal Soc Chemistry, Cambridge
T2  - Crystengcomm
T1  - Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets
VL  - 20
IS  - 31
SP  - 4506
EP  - 4514
DO  - 10.1039/c8ce00597d
ER  - 

@article{
author = "Malenov, Dušan P. and Antonijević, Ivana and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Crystengcomm",
title = "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets",
volume = "20",
number = "31",
pages = "4506-4514",
doi = "10.1039/c8ce00597d"
}

Malenov, D. P., Antonijević, I., Hall, M. B.,& Zarić, S. D.. (2018). Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in Crystengcomm
Royal Soc Chemistry, Cambridge., 20(31), 4506-4514.
https://doi.org/10.1039/c8ce00597d

Malenov DP, Antonijević I, Hall MB, Zarić SD. Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in Crystengcomm. 2018;20(31):4506-4514.
doi:10.1039/c8ce00597d .

Malenov, Dušan P., Antonijević, Ivana, Hall, Michael B., Zarić, Snežana D., "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets" in Crystengcomm, 20, no. 31 (2018):4506-4514,
https://doi.org/10.1039/c8ce00597d . .

TY  - CONF
AU  - Antonijević, Ivana
AU  - Veljković, Dušan
AU  - Sarić, Gordana
AU  - Katančević, Katarina
AU  - Zarić, Snežana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6605
AB  - In this work geometries and energies of interactions between sulfur and disulfide bond were investigated using statistical analysis of data obtained by searching the Cambrige Structural Database (CSD) and quantum chemical calculations.
PB  - Serbian Crystallographic Society
C3  - XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta
T1  - Crystallographic and quantum-chemical study of interactions between sulfur and disulfide bond
SP  - 67
EP  - 67
UR  - https://hdl.handle.net/21.15107/rcub_cer_6605
ER  - 

@conference{
author = "Antonijević, Ivana and Veljković, Dušan and Sarić, Gordana and Katančević, Katarina and Zarić, Snežana",
year = "2018",
abstract = "In this work geometries and energies of interactions between sulfur and disulfide bond were investigated using statistical analysis of data obtained by searching the Cambrige Structural Database (CSD) and quantum chemical calculations.",
publisher = "Serbian Crystallographic Society",
journal = "XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta",
title = "Crystallographic and quantum-chemical study of interactions between sulfur and disulfide bond",
pages = "67-67",
url = "https://hdl.handle.net/21.15107/rcub_cer_6605"
}

Antonijević, I., Veljković, D., Sarić, G., Katančević, K.,& Zarić, S.. (2018). Crystallographic and quantum-chemical study of interactions between sulfur and disulfide bond. in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta
Serbian Crystallographic Society., 67-67.
https://hdl.handle.net/21.15107/rcub_cer_6605

Antonijević I, Veljković D, Sarić G, Katančević K, Zarić S. Crystallographic and quantum-chemical study of interactions between sulfur and disulfide bond. in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta. 2018;:67-67.
https://hdl.handle.net/21.15107/rcub_cer_6605 .

Antonijević, Ivana, Veljković, Dušan, Sarić, Gordana, Katančević, Katarina, Zarić, Snežana, "Crystallographic and quantum-chemical study of interactions between sulfur and disulfide bond" in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta (2018):67-67,
https://hdl.handle.net/21.15107/rcub_cer_6605 .

TY  - CONF
AU  - Antonijević, Ivana
AU  - Malenov, Dusan P.
AU  - Zarić, Snežana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6606
AB  - In this work, pi-pi stacking interactions beween two neutral TTF fragments were investigated by searching the Cambrige Structural Database (CSD).
PB  - Serbian Crystallographic Society
C3  - XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta
T1  - Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study
SP  - 77
EP  - 77
UR  - https://hdl.handle.net/21.15107/rcub_cer_6606
ER  - 

@conference{
author = "Antonijević, Ivana and Malenov, Dusan P. and Zarić, Snežana",
year = "2018",
abstract = "In this work, pi-pi stacking interactions beween two neutral TTF fragments were investigated by searching the Cambrige Structural Database (CSD).",
publisher = "Serbian Crystallographic Society",
journal = "XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta",
title = "Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study",
pages = "77-77",
url = "https://hdl.handle.net/21.15107/rcub_cer_6606"
}

Antonijević, I., Malenov, D. P.,& Zarić, S.. (2018). Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study. in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta
Serbian Crystallographic Society., 77-77.
https://hdl.handle.net/21.15107/rcub_cer_6606

Antonijević I, Malenov DP, Zarić S. Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study. in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta. 2018;:77-77.
https://hdl.handle.net/21.15107/rcub_cer_6606 .

Antonijević, Ivana, Malenov, Dusan P., Zarić, Snežana, "Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study" in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta (2018):77-77,
https://hdl.handle.net/21.15107/rcub_cer_6606 .

TY  - CHAP
AU  - Malenov, Dušan P.
AU  - Antonijević, Ivana
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2218
PB  - Walter de Gruyter GmbH
T2  - Multi-Component Crystals: Synthesis, Concepts, Function
T1  - Large horizontal displacements of benzene-benzene stacking interactions in co-crystals
SP  - 255
EP  - 271
DO  - 10.1515/9783110464955-011
ER  - 

@inbook{
author = "Malenov, Dušan P. and Antonijević, Ivana and Zarić, Snežana D.",
year = "2017",
publisher = "Walter de Gruyter GmbH",
journal = "Multi-Component Crystals: Synthesis, Concepts, Function",
booktitle = "Large horizontal displacements of benzene-benzene stacking interactions in co-crystals",
pages = "255-271",
doi = "10.1515/9783110464955-011"
}

Malenov, D. P., Antonijević, I.,& Zarić, S. D.. (2017). Large horizontal displacements of benzene-benzene stacking interactions in co-crystals. in Multi-Component Crystals: Synthesis, Concepts, Function
Walter de Gruyter GmbH., 255-271.
https://doi.org/10.1515/9783110464955-011

Malenov DP, Antonijević I, Zarić SD. Large horizontal displacements of benzene-benzene stacking interactions in co-crystals. in Multi-Component Crystals: Synthesis, Concepts, Function. 2017;:255-271.
doi:10.1515/9783110464955-011 .

Malenov, Dušan P., Antonijević, Ivana, Zarić, Snežana D., "Large horizontal displacements of benzene-benzene stacking interactions in co-crystals" in Multi-Component Crystals: Synthesis, Concepts, Function (2017):255-271,
https://doi.org/10.1515/9783110464955-011 . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2234
AB  - Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering.
PB  - Elsevier Science Sa, Lausanne
T2  - Coordination Chemistry Reviews
T1  - Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes
VL  - 345
SP  - 318
EP  - 341
DO  - 10.1016/j.ccr.2016.12.020
ER  - 

@article{
author = "Malenov, Dušan P. and Janjić, Goran and Medaković, Vesna and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
abstract = "Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Coordination Chemistry Reviews",
title = "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes",
volume = "345",
pages = "318-341",
doi = "10.1016/j.ccr.2016.12.020"
}

Malenov, D. P., Janjić, G., Medaković, V., Hall, M. B.,& Zarić, S. D.. (2017). Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews
Elsevier Science Sa, Lausanne., 345, 318-341.
https://doi.org/10.1016/j.ccr.2016.12.020

Malenov DP, Janjić G, Medaković V, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews. 2017;345:318-341.
doi:10.1016/j.ccr.2016.12.020 .

Malenov, Dušan P., Janjić, Goran, Medaković, Vesna, Hall, Michael B., Zarić, Snežana D., "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes" in Coordination Chemistry Reviews, 345 (2017):318-341,
https://doi.org/10.1016/j.ccr.2016.12.020 . .

TY  - CONF
AU  - Antonijević, Ivana
AU  - Milosavljević, Milica D.
AU  - Zarić, Snežana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6604
AB  - In this study noncovalent interactions between square-planar complexes which contains five-membered chelate ring and X-H fragment were investigated.
PB  - Serbian Crystallographic Society
C3  - XXIV Conference of the Serbian Crystallographic Society, Abstracts, Vršac, Serbia / XXIV Konferencija Srpskog kristalografskog društva, Izvodi radova, Vršac, Srbija
T1  - The study of noncovalent interactions between X-H fragment and a five-member chelate ring of square-planar transition metal complexes
SP  - 35
EP  - 35
UR  - https://hdl.handle.net/21.15107/rcub_cer_6604
ER  - 

@conference{
author = "Antonijević, Ivana and Milosavljević, Milica D. and Zarić, Snežana",
year = "2017",
abstract = "In this study noncovalent interactions between square-planar complexes which contains five-membered chelate ring and X-H fragment were investigated.",
publisher = "Serbian Crystallographic Society",
journal = "XXIV Conference of the Serbian Crystallographic Society, Abstracts, Vršac, Serbia / XXIV Konferencija Srpskog kristalografskog društva, Izvodi radova, Vršac, Srbija",
title = "The study of noncovalent interactions between X-H fragment and a five-member chelate ring of square-planar transition metal complexes",
pages = "35-35",
url = "https://hdl.handle.net/21.15107/rcub_cer_6604"
}

Antonijević, I., Milosavljević, M. D.,& Zarić, S.. (2017). The study of noncovalent interactions between X-H fragment and a five-member chelate ring of square-planar transition metal complexes. in XXIV Conference of the Serbian Crystallographic Society, Abstracts, Vršac, Serbia / XXIV Konferencija Srpskog kristalografskog društva, Izvodi radova, Vršac, Srbija
Serbian Crystallographic Society., 35-35.
https://hdl.handle.net/21.15107/rcub_cer_6604

Antonijević I, Milosavljević MD, Zarić S. The study of noncovalent interactions between X-H fragment and a five-member chelate ring of square-planar transition metal complexes. in XXIV Conference of the Serbian Crystallographic Society, Abstracts, Vršac, Serbia / XXIV Konferencija Srpskog kristalografskog društva, Izvodi radova, Vršac, Srbija. 2017;:35-35.
https://hdl.handle.net/21.15107/rcub_cer_6604 .

Antonijević, Ivana, Milosavljević, Milica D., Zarić, Snežana, "The study of noncovalent interactions between X-H fragment and a five-member chelate ring of square-planar transition metal complexes" in XXIV Conference of the Serbian Crystallographic Society, Abstracts, Vršac, Serbia / XXIV Konferencija Srpskog kristalografskog društva, Izvodi radova, Vršac, Srbija (2017):35-35,
https://hdl.handle.net/21.15107/rcub_cer_6604 .

TY  - JOUR
AU  - Stanković, Ivana
AU  - Bozinovski, Dragana M.
AU  - Brothers, Edward N.
AU  - Belić, Milivoj
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2115
AB  - Aromatic-aromatic interactions have long been considered important in the self assembly of amyloids. In spite of their importance, aromatic amino acids are not detected in every amyloid. In the present study, the occurrence and geometry of these interactions were analyzed for the amyloid structures found in the Protein Data Bank. The data confirm that aromatic amino acids are not crucial for amyloid fibril formation. In fact, aromatic-aliphatic interactions are more frequent than the aromatic-aromatic interactions. Aromatic-aliphatic interactions are present in higher numbers of structures and in certain amyloid sequences they are more frequent than aromatic-aromatic interactions. An analysis of aromatic/aromatic interactions shows different interaction geometries in intrasheet and intersheet contacts; the intrasheet aromatic-aromatic interactions are mostly parallel and displaced, while intersheet interactions are not parallel. Thus, among the aromatic-aromatic interactions there are important edge-to-face attractions in addition to parallel stacking ones.
PB  - American Chemical Society (ACS)
T2  - Crystal Growth & Design
T1  - Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data
VL  - 17
IS  - 12
SP  - 6353
EP  - 6362
DO  - 10.1021/acs.cgd.7b01035
ER  - 

@article{
author = "Stanković, Ivana and Bozinovski, Dragana M. and Brothers, Edward N. and Belić, Milivoj and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
abstract = "Aromatic-aromatic interactions have long been considered important in the self assembly of amyloids. In spite of their importance, aromatic amino acids are not detected in every amyloid. In the present study, the occurrence and geometry of these interactions were analyzed for the amyloid structures found in the Protein Data Bank. The data confirm that aromatic amino acids are not crucial for amyloid fibril formation. In fact, aromatic-aliphatic interactions are more frequent than the aromatic-aromatic interactions. Aromatic-aliphatic interactions are present in higher numbers of structures and in certain amyloid sequences they are more frequent than aromatic-aromatic interactions. An analysis of aromatic/aromatic interactions shows different interaction geometries in intrasheet and intersheet contacts; the intrasheet aromatic-aromatic interactions are mostly parallel and displaced, while intersheet interactions are not parallel. Thus, among the aromatic-aromatic interactions there are important edge-to-face attractions in addition to parallel stacking ones.",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth & Design",
title = "Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data",
volume = "17",
number = "12",
pages = "6353-6362",
doi = "10.1021/acs.cgd.7b01035"
}

Stanković, I., Bozinovski, D. M., Brothers, E. N., Belić, M., Hall, M. B.,& Zarić, S. D.. (2017). Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. in Crystal Growth & Design
American Chemical Society (ACS)., 17(12), 6353-6362.
https://doi.org/10.1021/acs.cgd.7b01035

Stanković I, Bozinovski DM, Brothers EN, Belić M, Hall MB, Zarić SD. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. in Crystal Growth & Design. 2017;17(12):6353-6362.
doi:10.1021/acs.cgd.7b01035 .

Stanković, Ivana, Bozinovski, Dragana M., Brothers, Edward N., Belić, Milivoj, Hall, Michael B., Zarić, Snežana D., "Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data" in Crystal Growth & Design, 17, no. 12 (2017):6353-6362,
https://doi.org/10.1021/acs.cgd.7b01035 . .