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  - Simović, Anđela
AU  - Stevanović, Sanja
AU  - Milovanović, Branislav
AU  - Etinski, Mihajlo
AU  - Bajat, Jelena B.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6312
AB  - In this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H2SO4 solution. The corrosion inhibition process for mild steel was employed alongside various techniques, such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), temperature effect (TE), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and theoretical approaches (DFT, MC, RDF and MD). Further, the corrosion efficacies obtained at the optimum concentration (10−3 M of the TGP) were 85.5% (EIS) and 88.6% (PDP), respectively. The PDP results indicated that the TGP tetrafunctional epoxy resin acted the same as an anodic inhibitor type in 0.5 M H2SO4 solution. SEM and EDS analyses found that the protective layer formed on the MS electrode surface in the presence of TGP could prevent the attack of the sulfur ions. The DFT calculation provided more information regarding the reactivity, geometric properties and the active centers of the corrosion inhibitory efficiency of the tested epoxy resin. RDF, MC and MD simulations showed that the investigated inhibitory resin have a maximum inhibition efficiency in 0.5 M H2SO4 solution.
PB  - Springer
T2  - Journal of Solid State Electrochemistry
T1  - Green corrosion inhibitors of steel based on peptides and their constituents: a combination of experimental and computational approach
DO  - 10.1007/s10008-023-05433-w
ER  - 

@article{
author = "Simović, Anđela and Stevanović, Sanja and Milovanović, Branislav and Etinski, Mihajlo and Bajat, Jelena B.",
year = "2023",
abstract = "In this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H2SO4 solution. The corrosion inhibition process for mild steel was employed alongside various techniques, such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), temperature effect (TE), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and theoretical approaches (DFT, MC, RDF and MD). Further, the corrosion efficacies obtained at the optimum concentration (10−3 M of the TGP) were 85.5% (EIS) and 88.6% (PDP), respectively. The PDP results indicated that the TGP tetrafunctional epoxy resin acted the same as an anodic inhibitor type in 0.5 M H2SO4 solution. SEM and EDS analyses found that the protective layer formed on the MS electrode surface in the presence of TGP could prevent the attack of the sulfur ions. The DFT calculation provided more information regarding the reactivity, geometric properties and the active centers of the corrosion inhibitory efficiency of the tested epoxy resin. RDF, MC and MD simulations showed that the investigated inhibitory resin have a maximum inhibition efficiency in 0.5 M H2SO4 solution.",
publisher = "Springer",
journal = "Journal of Solid State Electrochemistry",
title = "Green corrosion inhibitors of steel based on peptides and their constituents: a combination of experimental and computational approach",
doi = "10.1007/s10008-023-05433-w"
}

Simović, A., Stevanović, S., Milovanović, B., Etinski, M.,& Bajat, J. B.. (2023). Green corrosion inhibitors of steel based on peptides and their constituents: a combination of experimental and computational approach. in Journal of Solid State Electrochemistry
Springer..
https://doi.org/10.1007/s10008-023-05433-w

Simović A, Stevanović S, Milovanović B, Etinski M, Bajat JB. Green corrosion inhibitors of steel based on peptides and their constituents: a combination of experimental and computational approach. in Journal of Solid State Electrochemistry. 2023;.
doi:10.1007/s10008-023-05433-w .

Simović, Anđela, Stevanović, Sanja, Milovanović, Branislav, Etinski, Mihajlo, Bajat, Jelena B., "Green corrosion inhibitors of steel based on peptides and their constituents: a combination of experimental and computational approach" in Journal of Solid State Electrochemistry (2023),
https://doi.org/10.1007/s10008-023-05433-w . .

TY  - JOUR
AU  - Gezović, Aleksandra
AU  - Mišurović, Jana
AU  - Milovanović, Branislav
AU  - Etinski, Mihajlo
AU  - Krstić, Jugoslav
AU  - Grudić, Veselinka
AU  - Dominko, Robert
AU  - Mentus, Slavko
AU  - Vujković, Milica
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5361
AB  - New era heteroatom-doped carbons, relying on different biomass residues, play a rising role in contemporary carbon energy storage technology. Herein, an abundant waste of viticulture industry – vine shoots (VS) was carbonized and examined as electrode material for supercapacitors with non-conventional aqueous electrolyte. Biochar obtained by pre-carbonization treatment of vine shoots (at 300 °C) is impregnated with ZnCl2 at 600 °C (ACvs600) and 700 °C (ACvs700), to synthesize carbon with developed specific surface area, close to 1500 m2 g−1. The high specific capacitance of ACvs is achieved in Al-based electrolyte, which allows working voltage of 1.8 V ACvs700/Al2(SO4)3/ACvs700 cell delivers the energy density of 24 Wh kg−1 at 1 A g−1, which is higher than one measured in typical Na2SO4 (∼16 Wh kg−1) and H2SO4 electrolyte (∼11 Wh kg−1). By using Trasatti&Dunn surface charge distribution models, the reallocation of inner vs. outer charge in Al-based electrolyte is found to be different from that in H2SO4 electrolyte. The nature of the interaction between pristine/defective graphene and hydrated Al3+ ion is examined by Density Functional Theory (DFT) and discussed. Gathered experimental and theoretical data open novel perspectives for using carbon in more sustainable energy storage devices.
PB  - Elsevier
T2  - Journal of Power Sources
T1  - High Al-ion storage of vine shoots-derived activated carbon: New concept for affordable and sustainable supercapacitors
VL  - 538
SP  - 231561
DO  - 10.1016/j.jpowsour.2022.231561
ER  - 

@article{
author = "Gezović, Aleksandra and Mišurović, Jana and Milovanović, Branislav and Etinski, Mihajlo and Krstić, Jugoslav and Grudić, Veselinka and Dominko, Robert and Mentus, Slavko and Vujković, Milica",
year = "2022",
abstract = "New era heteroatom-doped carbons, relying on different biomass residues, play a rising role in contemporary carbon energy storage technology. Herein, an abundant waste of viticulture industry – vine shoots (VS) was carbonized and examined as electrode material for supercapacitors with non-conventional aqueous electrolyte. Biochar obtained by pre-carbonization treatment of vine shoots (at 300 °C) is impregnated with ZnCl2 at 600 °C (ACvs600) and 700 °C (ACvs700), to synthesize carbon with developed specific surface area, close to 1500 m2 g−1. The high specific capacitance of ACvs is achieved in Al-based electrolyte, which allows working voltage of 1.8 V ACvs700/Al2(SO4)3/ACvs700 cell delivers the energy density of 24 Wh kg−1 at 1 A g−1, which is higher than one measured in typical Na2SO4 (∼16 Wh kg−1) and H2SO4 electrolyte (∼11 Wh kg−1). By using Trasatti&Dunn surface charge distribution models, the reallocation of inner vs. outer charge in Al-based electrolyte is found to be different from that in H2SO4 electrolyte. The nature of the interaction between pristine/defective graphene and hydrated Al3+ ion is examined by Density Functional Theory (DFT) and discussed. Gathered experimental and theoretical data open novel perspectives for using carbon in more sustainable energy storage devices.",
publisher = "Elsevier",
journal = "Journal of Power Sources",
title = "High Al-ion storage of vine shoots-derived activated carbon: New concept for affordable and sustainable supercapacitors",
volume = "538",
pages = "231561",
doi = "10.1016/j.jpowsour.2022.231561"
}

Gezović, A., Mišurović, J., Milovanović, B., Etinski, M., Krstić, J., Grudić, V., Dominko, R., Mentus, S.,& Vujković, M.. (2022). High Al-ion storage of vine shoots-derived activated carbon: New concept for affordable and sustainable supercapacitors. in Journal of Power Sources
Elsevier., 538, 231561.
https://doi.org/10.1016/j.jpowsour.2022.231561

Gezović A, Mišurović J, Milovanović B, Etinski M, Krstić J, Grudić V, Dominko R, Mentus S, Vujković M. High Al-ion storage of vine shoots-derived activated carbon: New concept for affordable and sustainable supercapacitors. in Journal of Power Sources. 2022;538:231561.
doi:10.1016/j.jpowsour.2022.231561 .

Gezović, Aleksandra, Mišurović, Jana, Milovanović, Branislav, Etinski, Mihajlo, Krstić, Jugoslav, Grudić, Veselinka, Dominko, Robert, Mentus, Slavko, Vujković, Milica, "High Al-ion storage of vine shoots-derived activated carbon: New concept for affordable and sustainable supercapacitors" in Journal of Power Sources, 538 (2022):231561,
https://doi.org/10.1016/j.jpowsour.2022.231561 . .

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  - Milovanović, Branislav
AU  - Ilić, Jelica
AU  - Stanković, Ivana
AU  - Popara, Milana
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2949
AB  - Understanding the basic chemistry between highly reactive free radicals and dopamine is an important step in characterizing the antioxidative activity of catecholamine neurotransmitters. In this work, we simulated the reactions between dopamine and hydroxyl, peroxyl and methoxy radicals in aqueous solution by employing first principle molecular dynamics based on density functional theory and the BLYP functional. The simulations provide mechanistic insight into the reaction mechanisms but underestimate reaction timescales. The failure of the BLYP functional to address the formal hydrogen atom transfer barriers between dopamine and free radicals is attributed to the self-interaction error.
PB  - Elsevier
T2  - Chemical Physics
T1  - A simulation of free radicals induced oxidation of dopamine in aqueous solution
VL  - 524
SP  - 26
EP  - 30
DO  - 10.1016/j.chemphys.2019.05.001
ER  - 

@article{
author = "Milovanović, Branislav and Ilić, Jelica and Stanković, Ivana and Popara, Milana and Petković, Milena and Etinski, Mihajlo",
year = "2019",
abstract = "Understanding the basic chemistry between highly reactive free radicals and dopamine is an important step in characterizing the antioxidative activity of catecholamine neurotransmitters. In this work, we simulated the reactions between dopamine and hydroxyl, peroxyl and methoxy radicals in aqueous solution by employing first principle molecular dynamics based on density functional theory and the BLYP functional. The simulations provide mechanistic insight into the reaction mechanisms but underestimate reaction timescales. The failure of the BLYP functional to address the formal hydrogen atom transfer barriers between dopamine and free radicals is attributed to the self-interaction error.",
publisher = "Elsevier",
journal = "Chemical Physics",
title = "A simulation of free radicals induced oxidation of dopamine in aqueous solution",
volume = "524",
pages = "26-30",
doi = "10.1016/j.chemphys.2019.05.001"
}

Milovanović, B., Ilić, J., Stanković, I., Popara, M., Petković, M.,& Etinski, M.. (2019). A simulation of free radicals induced oxidation of dopamine in aqueous solution. in Chemical Physics
Elsevier., 524, 26-30.
https://doi.org/10.1016/j.chemphys.2019.05.001

Milovanović B, Ilić J, Stanković I, Popara M, Petković M, Etinski M. A simulation of free radicals induced oxidation of dopamine in aqueous solution. in Chemical Physics. 2019;524:26-30.
doi:10.1016/j.chemphys.2019.05.001 .

Milovanović, Branislav, Ilić, Jelica, Stanković, Ivana, Popara, Milana, Petković, Milena, Etinski, Mihajlo, "A simulation of free radicals induced oxidation of dopamine in aqueous solution" in Chemical Physics, 524 (2019):26-30,
https://doi.org/10.1016/j.chemphys.2019.05.001 . .

TY  - JOUR
AU  - Milovanović, Branislav
AU  - Ilić, Jelica
AU  - Stanković, Ivana
AU  - Popara, Milana
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2950
AB  - Understanding the basic chemistry between highly reactive free radicals and dopamine is an important step in characterizing the antioxidative activity of catecholamine neurotransmitters. In this work, we simulated the reactions between dopamine and hydroxyl, peroxyl and methoxy radicals in aqueous solution by employing first principle molecular dynamics based on density functional theory and the BLYP functional. The simulations provide mechanistic insight into the reaction mechanisms but underestimate reaction timescales. The failure of the BLYP functional to address the formal hydrogen atom transfer barriers between dopamine and free radicals is attributed to the self-interaction error.
PB  - Elsevier
T2  - Chemical Physics
T1  - A simulation of free radicals induced oxidation of dopamine in aqueous solution
VL  - 524
SP  - 26
EP  - 30
DO  - 10.1016/j.chemphys.2019.05.001
ER  - 

@article{
author = "Milovanović, Branislav and Ilić, Jelica and Stanković, Ivana and Popara, Milana and Petković, Milena and Etinski, Mihajlo",
year = "2019",
abstract = "Understanding the basic chemistry between highly reactive free radicals and dopamine is an important step in characterizing the antioxidative activity of catecholamine neurotransmitters. In this work, we simulated the reactions between dopamine and hydroxyl, peroxyl and methoxy radicals in aqueous solution by employing first principle molecular dynamics based on density functional theory and the BLYP functional. The simulations provide mechanistic insight into the reaction mechanisms but underestimate reaction timescales. The failure of the BLYP functional to address the formal hydrogen atom transfer barriers between dopamine and free radicals is attributed to the self-interaction error.",
publisher = "Elsevier",
journal = "Chemical Physics",
title = "A simulation of free radicals induced oxidation of dopamine in aqueous solution",
volume = "524",
pages = "26-30",
doi = "10.1016/j.chemphys.2019.05.001"
}

Milovanović, B., Ilić, J., Stanković, I., Popara, M., Petković, M.,& Etinski, M.. (2019). A simulation of free radicals induced oxidation of dopamine in aqueous solution. in Chemical Physics
Elsevier., 524, 26-30.
https://doi.org/10.1016/j.chemphys.2019.05.001

Milovanović B, Ilić J, Stanković I, Popara M, Petković M, Etinski M. A simulation of free radicals induced oxidation of dopamine in aqueous solution. in Chemical Physics. 2019;524:26-30.
doi:10.1016/j.chemphys.2019.05.001 .

Milovanović, Branislav, Ilić, Jelica, Stanković, Ivana, Popara, Milana, Petković, Milena, Etinski, Mihajlo, "A simulation of free radicals induced oxidation of dopamine in aqueous solution" in Chemical Physics, 524 (2019):26-30,
https://doi.org/10.1016/j.chemphys.2019.05.001 . .

TY  - JOUR
AU  - Milovanović, Branislav
AU  - Stanković, Ivana
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3318
AB  - The dynamic aspect of solvation plays a crucial role in determining properties of strong intramolecular hydrogen bonds since solvent fluctuations modify instantaneous hydrogen‐bonded proton transfer barriers. Previous studies pointed out that solvent‐solute interactions in the first solvation shell govern the position of the proton but the ability of the electric field due to other solvent molecules to localize the proton remains an important issue. In this work, we examine the structure of the O−H⋅⋅⋅O intramolecular hydrogen bond of dibenzoylmethane in methanol solution by employing density functional theory‐based molecular dynamics and quantum chemical calculations. Our computations showed that homogeneous electric fields with intensities corresponding to those found in polar solvents are able to considerably alter the proton transfer barrier height in the gas phase. In methanol solution, the proton position is correlated with the difference in electrostatic potentials on the oxygen atoms of dibenzoylmethane even when dibenzoylmethane‐methanol hydrogen bonding is lacking. On a timescale of our simulation, the hydrogen bonding and solvent electrostatics tend to localize the proton on different oxygen atoms. These findings provide an insight into the importance of the solvent electric field on the structure of a strong intramolecular hydrogen bond
PB  - Wienheim : Wiley-VCH Verlag GMBH
T2  - ChemPhysChem
T1  - Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT-MD Study of Dibenzoylmethane in Methanol Solution
VL  - 20
IS  - 21
SP  - 2852
EP  - 2859
DO  - 10.1002/cphc.201900704
ER  - 

@article{
author = "Milovanović, Branislav and Stanković, Ivana and Petković, Milena and Etinski, Mihajlo",
year = "2019",
abstract = "The dynamic aspect of solvation plays a crucial role in determining properties of strong intramolecular hydrogen bonds since solvent fluctuations modify instantaneous hydrogen‐bonded proton transfer barriers. Previous studies pointed out that solvent‐solute interactions in the first solvation shell govern the position of the proton but the ability of the electric field due to other solvent molecules to localize the proton remains an important issue. In this work, we examine the structure of the O−H⋅⋅⋅O intramolecular hydrogen bond of dibenzoylmethane in methanol solution by employing density functional theory‐based molecular dynamics and quantum chemical calculations. Our computations showed that homogeneous electric fields with intensities corresponding to those found in polar solvents are able to considerably alter the proton transfer barrier height in the gas phase. In methanol solution, the proton position is correlated with the difference in electrostatic potentials on the oxygen atoms of dibenzoylmethane even when dibenzoylmethane‐methanol hydrogen bonding is lacking. On a timescale of our simulation, the hydrogen bonding and solvent electrostatics tend to localize the proton on different oxygen atoms. These findings provide an insight into the importance of the solvent electric field on the structure of a strong intramolecular hydrogen bond",
publisher = "Wienheim : Wiley-VCH Verlag GMBH",
journal = "ChemPhysChem",
title = "Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT-MD Study of Dibenzoylmethane in Methanol Solution",
volume = "20",
number = "21",
pages = "2852-2859",
doi = "10.1002/cphc.201900704"
}

Milovanović, B., Stanković, I., Petković, M.,& Etinski, M.. (2019). Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT-MD Study of Dibenzoylmethane in Methanol Solution. in ChemPhysChem
Wienheim : Wiley-VCH Verlag GMBH., 20(21), 2852-2859.
https://doi.org/10.1002/cphc.201900704

Milovanović B, Stanković I, Petković M, Etinski M. Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT-MD Study of Dibenzoylmethane in Methanol Solution. in ChemPhysChem. 2019;20(21):2852-2859.
doi:10.1002/cphc.201900704 .

Milovanović, Branislav, Stanković, Ivana, Petković, Milena, Etinski, Mihajlo, "Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT-MD Study of Dibenzoylmethane in Methanol Solution" in ChemPhysChem, 20, no. 21 (2019):2852-2859,
https://doi.org/10.1002/cphc.201900704 . .

TY  - CONF
AU  - Milovanović, Branislav
AU  - Stanković, Ivana M.
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6262
AB  - In this work, we study G-octet-metal ion complexes which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. To capture charge transfer content of the excited states, we used descriptors who rely on the analysis of the one-electron transition density matrix acquired from the TDDFT calculation (CAM-B3LYP/6-31G(d)).
PB  - Serbian Chemical Society
C3  - Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade
T1  - Influence of the metal ions on the charge transfer states in the G-octet-metal ion complexes
UR  - https://hdl.handle.net/21.15107/rcub_cer_6262
ER  - 

@conference{
author = "Milovanović, Branislav and Stanković, Ivana M. and Petković, Milena and Etinski, Mihajlo",
year = "2019",
abstract = "In this work, we study G-octet-metal ion complexes which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. To capture charge transfer content of the excited states, we used descriptors who rely on the analysis of the one-electron transition density matrix acquired from the TDDFT calculation (CAM-B3LYP/6-31G(d)).",
publisher = "Serbian Chemical Society",
journal = "Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade",
title = "Influence of the metal ions on the charge transfer states in the G-octet-metal ion complexes",
url = "https://hdl.handle.net/21.15107/rcub_cer_6262"
}

Milovanović, B., Stanković, I. M., Petković, M.,& Etinski, M.. (2019). Influence of the metal ions on the charge transfer states in the G-octet-metal ion complexes. in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade
Serbian Chemical Society..
https://hdl.handle.net/21.15107/rcub_cer_6262

Milovanović B, Stanković IM, Petković M, Etinski M. Influence of the metal ions on the charge transfer states in the G-octet-metal ion complexes. in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade. 2019;.
https://hdl.handle.net/21.15107/rcub_cer_6262 .

Milovanović, Branislav, Stanković, Ivana M., Petković, Milena, Etinski, Mihajlo, "Influence of the metal ions on the charge transfer states in the G-octet-metal ion complexes" in Book of Abstracts - 7th Conference of the Young Chemists of Serbia, 2.11.2019, Belgrade (2019),
https://hdl.handle.net/21.15107/rcub_cer_6262 .

TY  - CONF
AU  - Milovanović, Branislav
AU  - Stanković, Ivana M.
AU  - Petković, Milena
AU  - Etinski, Mihajlo
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6263
AB  - Here we study G-octet-metal ion complexes (M-G8) which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for the configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. We use descriptors based on one-electron transition density matrix to seize charge transfer content of the selected excited states. We use TDDFT formalism (CAM-B3LYP/6-31G(d)) to calculate one-electron transition density matrices and absorption spectrum.
PB  - Institute of Technical Sciences of SASA
C3  - Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia
T1  - Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications
SP  - 25
EP  - 25
UR  - https://hdl.handle.net/21.15107/rcub_cer_6263
ER  - 

@conference{
author = "Milovanović, Branislav and Stanković, Ivana M. and Petković, Milena and Etinski, Mihajlo",
year = "2019",
abstract = "Here we study G-octet-metal ion complexes (M-G8) which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for the configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. We use descriptors based on one-electron transition density matrix to seize charge transfer content of the selected excited states. We use TDDFT formalism (CAM-B3LYP/6-31G(d)) to calculate one-electron transition density matrices and absorption spectrum.",
publisher = "Institute of Technical Sciences of SASA",
journal = "Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia",
title = "Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications",
pages = "25-25",
url = "https://hdl.handle.net/21.15107/rcub_cer_6263"
}

Milovanović, B., Stanković, I. M., Petković, M.,& Etinski, M.. (2019). Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications. in Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia
Institute of Technical Sciences of SASA., 25-25.
https://hdl.handle.net/21.15107/rcub_cer_6263

Milovanović B, Stanković IM, Petković M, Etinski M. Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications. in Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia. 2019;:25-25.
https://hdl.handle.net/21.15107/rcub_cer_6263 .

Milovanović, Branislav, Stanković, Ivana M., Petković, Milena, Etinski, Mihajlo, "Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications" in Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia (2019):25-25,
https://hdl.handle.net/21.15107/rcub_cer_6263 .