Theoretical biochemistry, biophysics, molecular modelling, molecular dynamics, quantum mechanics, free energy calculations, solvation, protein-ligand complexes, docking, virtual screening, proteins, membrane channels, ion transfer, drug design

• V. B. Krapivin, A. S. Mendkovich, V. D. Sen’, V. B. Luzhkov. Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals, Mendeleev Commun., 2019, 29, 77–79. doi: 10.1016/j.mencom.2019.01.026

• V. B. Krapivin, V.D. Sen’, V. B. Luzhkov. Quantum chemical calculations of the one-electron oxidation potential of nitroxide spin labels in biologically active compounds, Chem. Phys., 2019, 522, 214–219. https://doi.org/10.1016/j.chemphys.2019.02.021

• Krapivin V.B., Luzhkov V.B. Molecular modelling of fullerene C60 and its amino acid derivatives in aqueous medium, IOP Conference Series: Materials Science and Engeneering, 2019, 525, 012033.1-6. doi: 10.1088/1757-899X/525/1/012033

• T.I. Rokitskaya, V.B. Luzhkov, G.A. Korshunova, V.N. Tashlitsky, Y.N. Antonenko. Effect of Methyl and Halogen Substituents on the Transmembrane Movement of the Lipophilic Ions, Phys. Chem. Chem. Phys., 2019, 21(42), 23355–23363.  https://doi:10.1039/c9cp03460a

• Viktor B. Luzhkov. Treatment of the conformational contributions in quantum mechanical calculations of the redox potentials of nitroxyl radicals, Russ. J. of Phys. Chem. A, 2020, 94 (5) 908–913. DOI: 10.1134/S0036024420050155

• О.V. Pokidova, V.B. Luzhkov, N.S. Emel'yanova, V.B. Krapivin, A.I. Kotelnikov, N.A. Sanina, S.M. Aldoshin. Effect of albumin on the transformation of dinitrosyl iron complexes with thiourea ligands Dalton Trans., 2020, 49(36), p.12674–12685, https://doi.org/10.1039/D0DT02452J

• T.I. Rokitskaya, E.A. Kotova, V.B. Luzhkov, R.S. Kirsanov, E.V. Aleksandrova, G.A. Korshunova, Y.N. Antonenko. Lipophylic ion aromaticity is not important for permeability across lipid mem-branes. BBA Biomembranes, 2021, 1863, 183483,  https://doi.org/10.1016/j.bbamem.2020.183483

• V.D. Sen’, V.A. Golubev, G.V. Shilov, A.V. Chernyak, V.A. Kurmaz, V.B. Luzhkov. Oxygen Atom Transfer in the Oxidation of Dimethyl Sulfoxide by Oxoammonium Cations. J. Org. Chem., 2021, 86, 3176−3185, https://dx.doi.org/10.1021/acs.joc.0c02526

• V.B. Krapivin, V. B. Luzhkov. Molecular modeling of the conformational dynamics of nitroxide derivatives of chitosan in aqueous solution. Russian Chemical Bulletin, International Edition, 2021, 70, N.8, August, pp. 1523−1532, ISSN 1066-5285/17/7008-1523

• Kozyrev Y. N., Mendkovich A.S., Kokorekin V.A., Luzhkov V.B., Rusakov A.I. Integrated Study of the Thiocyanate Anion Electrooxidation by Electroanalytical and Computational Methods, J. of the Electrochemical Society, 2021, 168, N.12, 125501. DOI: 10.1149/1945-7111/ac39d4

• T.I. Rokitskaya, E.V. Aleksandrova, G.A. Korshunova, L.S. Khailova, V.N. Tashlitsky, V.B. Luzhkov, Y.N. Antonenko. Membrane Permeability of Modified Butyltriphenylphosphonium Cations. J. Phys. Chem. B, 2022, 126(2), 412−422,  https://doi.org/10.1021/acs.jpcb.1c08135

• V.B. Krapivin, V.B. Luzhkov, N.A. Sanina, S.M. Aldoshin. Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands. Mendeleev Commun., 2022, 32, pp. 457–459, DOI:10.1016/j.mencom.2022.07.010.

• N.A. Sanina, A.A. Starostina, A.N. Utenyshev, P.V. Dorovatovskii, N.S. Emel’yanova, V.B. Krapivin, V.B. Luzhkov, V.A. Mumyatova, A.A. Balakina, A.A. Terentiev, S.M. Aldoshin. Novel Type of Tetranitrosyl Iron Salt: Synthesis, Structure and Antibacterial Activity of Complex [FeL’2(NO)2][FeL’L”(NO)2] with L’-thiobenzamide and L”-thiosulfate. Molecules 27, 2022, 6886. https://doi.org/10.3390/molecules27206886.

• V. B. Luzhkov, V. B. Krapivin, N. A. Sanina, S. M. Aldoshin. Theoretical Study of the Hydrolysis of Iron–Sulfur–Nitrosyl Complex [Fe(NO)2(SCH2)2]+. Russ. J. of Phys. Chem. A, 2023, 97(5), 813–821. DOI: 10.1134/S003602442305014X