Department of Molecular and Quantum Biophysics
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HeadLeonid G. Gorb
Dr. Sci. (Chem.), Professor |
LG Gorb is the author of more than 240 scientific publications, including monographs. He is a winner of S. M. Gershenzon award of the National Academy of Sciences of Ukraine. His scientific papers are cited in prestigious international journals (more than 4,500 citations according to the Web of Science database). The worst index is 39 (according to Scopus).
Membership:
Member of Ukrainian Biophysical Society
Member of the editorial board of Biopolymers and Cell, International Journal of Applied Nanotechnology Research (IJANR)
Member of the Scientific Council of the IMBG NASU
Education and Degrees:
1971–1976 Dnipropetrovsk State University (Chemistry)
1983 Ph. D. (Organic Chemistry, Physical Chemistry)
1994 Senior Researcher (Physical Chemistry)
2009 Dr. Sci. (Physical Chemistry)
2023 Professor
Professional Employment:
11976–1978 engineer, Ukrainian Institute of Plastics
1980–1983 graduate student, Institute of Organic Chemistry of the USSR Academy of Sciences
1984–1986 Junior Research Fellow, Institute of Colloid Chemistry, National Academy of Sciences of Ukraine
1986–1998 Senior Research Fellow, Institute of Colloid Chemistry, National Academy of Sciences of Ukraine
1998–2005 Visiting Professor, Jackson University, USA
2005–2008 Senior Research Fellow, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine
2008-2009 Leading Researcher, IMBG NAS of Ukraine
2009-2014 Head, Laboratory of Computational Structural Biology, IMBG NAS of Ukraine
2014-2021 Leading researcher, IMBG NAS of Ukraine
since 2021 Head, Department of Molecular and Quantum Biophysics, IMBG NAS of Ukraine
Scientific Directions of the Department:
- Search of universal physicochemical foundations for the specificity of interaction between components of nucleoprotein complexes; establishment of the role of prototropic tautomerism and conformational variability of nucleic acid components and and the role of proton transfer in elementary acts of protein-nucleic and nucleic-nucleon recognition.
- Research by computational biology methods of physicochemical properties of DNA, its components and protein-nucleic complexes; search for physicochemical mechanisms responsible for the accuracy of DNA synthesis.
- Identification of polypharmacological profile and activity profile of new biologically active substances (BAS), identification of new protein targets for known BAS and drugs, determination of universal structural domains - target-ligand binding sites for different families of enzymes using in vitro methods and in silico.
- In silico study of primary, secondary and higher order structures of signaling elements in the genomic RNA of HIV-1 and SARS-CoV-2 viruses.
Scientific Achievements of the Department:



Selected publications:
- Gorb, L., Voiteshenko, I., Hurmach, V., ... Roszak, S., Rasulev, B. From RNA sequence to its three-dimensional structure: geometrical structure, stability and dynamics of selected fragments of SARS-CoV-2 RNA. NAR Genomics and Bioinformatics, 2024, 6(2)
- Ivashchenko, V.I., Pavlova, N.Y., Porada, O.K., ... Gorb, L., Leszczynski, J. Structural, mechanical and electronic properties and phase transitions in superhard BC1-xNx: A first-principles study. Physica B: Condensed Matter, 2024, 684, 415917
- Mudlaff, M., Sosnowska, A., Gorb, L., ... Jagiello, K., Puzyn, T. Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling Environment International, 2024, 185, 108568
- Arkhypova, M.A., Palchykovska, L.G., Platonov, M.O., ... Starosyla, D.B., Rybalko, S.L. INHIBITION OF INFLUENZA VIRUS REPRODUCTION BY ACTIVE COMPONENTS OF «PROTEFLAZIDUM» FLAVONOID COMPOSITION: PUTATIVE MOLECULAR TARGETS OF INTERACTION. Mikrobiolohichnyi Zhurnal, 2024, 86(1), pp. 26–38
- Zaremba, Andrii A.; Zaremba, Polina Y. Platonov, MO. De novo designed EBAI as a potential inhibitor of the viral protein BHRF1. Research in silico. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. Volume 41, 2023, Issue 8 Page 3680-3685
- A. Nyporko; O. Tsymbalyuk; I. Voiteshenko; S. Starosyla; M. Protopopov; V. Bdzhola. Computer-aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones. MOLECULAR INFORMATICS. Vol/ 42, 2023 Aug;42(8-9):e2300006.
- D.M Hovorun; I.S. Voiteshenko; L. Gorb. Manifestations of intramolecular H-bonds of CH… O and OH… C type in quercetin molecule: Analysis of IR spectra by mean of density functional theory. Spectrochim Acta A Mol Biomol Spectrosc . 2023 Feb 15;287(Pt 2):122065.
- O.V. Podolich; G.V. Zubova; I.V. Orlovska; O.E. Kukharenko; T.V. Shyryna; L.G. Palchykovska;...; N.O. Kozyrovska. Komagataeibacter oboediens changes outer membrane vesicle-associated activities after exposure on the International Space Station. Biopolym. Cell. (УКРАЇНА) 2023; 39(2)
- Ivashchenko, V.I., Čaplovič, Shevchenko, V.I., Gorb, L., Leszczynski, J. Stability and mechanical, thermodynamic and optical properties of WC polytypes and the TiC-WC solid solutions: A first-principles study. Journal of Physics and Chemistry of Solids, 2023, 183, 111652
- Zarudnaya, M.I., Potyahaylo, A.L., Kolomiets, I.M., Gorb, L.G. Structural diversity of the region encompassing DIS, SD and Psi hairpins in HIV and SIV genomes. Virus Research, 2023, 336, 199197
- Dmytro Hovorun, M., Ivan Voiteshenko, S., Gorb, L. Manifestations of intramolecular H-bonds of CH… O and OH… C type in quercetin molecule: Analysis of IR spectra by mean of density functional theory. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2023, 287, 122065
- Gorb, L., Shishkin, O.V., Zubatiuk, T. The structure of DNA fragments: Quantum-chemical modelling. BBA Advances, 2023, 3, 100082
- Sviatenko, L.K., Gorb, L., Leszczynski, J. NTO degradation by direct photolysis: DFT study. Structural Chemistry, 2023, 34(1), pp. 23–31
- Dmytro Hovorun, Ivan Voiteshenko, Leonid Gorb. Manifestations of Intramolecular H-bonds of CH… O and OH… C type in Quercetin Molecule: Analysis of IR Spectra by Mean of Density Functional Theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2022. 122065 https://doi.org/10.1016/j.saa.2022.122065
- Sviatenko, L.K., Gorb, L., Leszczynska, D., ...Shukla, M.K., Leszczynski, J. Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation. Structural Chemistry, 2021, 32(2), pp. 521–527
- Gorb, L., Pekh, A., Nyporko, A., ...Hovorun, D.M., Leszczynski, J. Effect of Microenvironment on the Geometrical Structure of d(A)5d(T)5and d(G)5d(C)5DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional Theory Study. Journal of Physical Chemistry B, 2020, 124(42), pp. 9343–9353
- Gorb, L., Ilchenko, M., Leszczynski, J. A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum. Journal of Molecular Modeling, 2020, 26(7), 183
- Sviatenko, L.K., Gorb, L., Leszczynski, J., ...Okovytyy, S.I., Shukla, M.K. A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state. Journal of Molecular Modeling, 2019, 25(12), 372
- Sviatenko, L.K., Gorb, L., Leszczynska, D., ...Shukla, M.K., Leszczynski, J. Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation. Journal of Physical Chemistry A, 2019, 123(35), pp. 7597–7608
- Brovarets O., Voiteshenko I. S., Pérez-Sánchez H., Hovorun D. M., A QM/QTAIM research under the magnifying glass of the DPT tautomerisation of the wobble mispairs involving 2-aminopurine. New Journal of Chemistry 2017, 41 (15), 7232-7243. DOI: 10.1039/c7nj00717e.
- Zarudnaya M. I., Potyahaylo A. L., Hovorun D. M. Dependence of DNA persistence length on ionic conditions. Biopolymers and Cell. –2017,33, N 2. – P. 81-91. doi:10.7124/bc.000946.
- Gorb, L., Zubatiuk, T.A., Zubatyuk, R., Hovorun, D., Leszczynski, J. d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics. Journal of Molecular Modeling 2017, 23 (10), 289-298.
- H.H. Repich, V.V. Orysyk, L.G. Palchykovska, S.I. Orysyk, Yu.L. Zborovskii, O.V. Vasylchenko, O.V. Storozhuk, A.A. Biluk, V.V. Nikulina, L.V. Garmanchuk, V.I. Pekhnyo, M.V. Vovk. Synthesis, spectral characterization of novel Pd(II), Pt(II) -coordination compounds based on N-allylthioureas. Cytotoxic properties and DNA binding ability. J. of Inorganic Biochemistry. – 2017. – v168. – P. 98–106.
- Sviatenko, L.K., Gorb, L., Leszczynska, D., Okovytyy, S.I., Shukla, M.K., Leszczynski, J. In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation. Environmental science. Processes & impacts, 2017, 19(3), pp. 388-392.
- Gooch, A., Sizochenko, N., Sviatenko, L., Gorb, L., Leszczynski, J. A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds. SAR and QSAR in Environmental Research 2017б 28(2), pp. 133-137.
- Brovarets’ O.O., Voiteshenko, I.S., & Hovorun D.M. Physico-chemical profiles of the wobble↔Watson-Crick G*•2AP(w)↔G•2AP(WC) and A•2AP(w)↔A*•2AP(WC) tautomerisations: A QM/QTAIM comprehensive survey. Physical Chemistry Chemical Physics. – 2018, 20, 623-636. DOI: 10.1039/C7CP05139E
- Golius, L Gorb, O Isayev, J Leszczynski. Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations. Journal of Biomolecular Structure and Dynamics. 2018, 19:1-9. doi:10.1080/07391102.2018.1424037.
- Zarudnaya M. I. , Kolomiets I. M., Potyahaylo A. L., Hovorun D. M. Structural transitions in poly(A), poly(C), poly(U) and poly(G) and their possible biological roles. J. Biomol. Struct. Dyn. – 2018, 27:1-114. doi: 10.1080/07391102.2018.1503972.
- Tolmachova, Kateryna & S. Moroz, Yurii & Konovets, Angelika & Platonov, Maxim & Vasylchenko, Olexandr & Borysko, Petro & Zozulya, Sergey & Gryniukova, Anastasia & V. Bogolubsky, Andrey & Pipko, Sergey & Mykhailiuk, Pavel & Brovarets, Volodymyr & Grygorenko, Oleksandr. (Chlorosulfonyl)benzenesulfonyl fluorides – versatile building blocks for combinatorial chemistry. Design, synthesis and evaluation of a covalent inhibitor library. ACS Combinatorial Science. 2018, 10.1021/acscombsci.8b00130.
- Brovarets' O.O., Hovorun D.M. Key microstructural mechanisms of the 2-aminopurine mutagenicity: Results of extensive quantum-chemical research. J. Biomol. Struct. Dynam., 2018, doi: 10.1080/07391102.2018.1495577.
- Brovarets’, O.O., Tsiupa, K.S., Hovorun, D.M. Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А•Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms. Sci. Repts., 2018, V. 8, P.10371.
- Brovarets’ O.O., Tsiupa K.S., Dinets A., Hovorun D.M. Unexpected routes of the mutagenic tautomerization of the T nucleobase in the classical A•T DNA base pairs: A QM/QTAIM comprehensive view. Front. Chem.,2018, 6:532; doi: 10.3389/fchem.2018.00532.
- Brovarets’ O.O., Tsiupa K.S., Dinets A., Hovorun D.M. Unexpected routes of the mutagenic tautomerization of the T nucleobase in the classical A•T DNA base pairs: A QM/QTAIM comprehensive view. Front. Chem.,2018, 6:532; doi: 10.3389/fchem.2018.00532.
- Brovarets’, O.O., Oliynyk, T.O. & Hovorun, D.M. Novel tautomerisation mechanisms of the biologically important conformers of the reverse Löwdin, Hoogsteen and reverse Hoogsteen G*∙C* DNA base pairs via proton transfer: A quantum-mechanical survey. Front. Chem., 7, 2019, doi: 10.3389/fchem.2019.00597.
- Zarudnaya MI, Kolomiets IM, Potyahaylo AL, Hovorun DM. Structural transitions in poly(A), poly(C), poly(U), and poly(G) and their possible biological roles. J Biomol Struct Dyn. 2019; 37(11): 2837-2866. doi:10.1080/07391102.2018.1503972.
- Brovarets', O.O., Hovorun, D.M. A hidden side of the conformational mobility of the quercetin molecule caused by the rotations of the O3H, O5H and O7H hydroxyl groups: In Silico scrupulous study. Symmetry,2020, 12(2), 230.
- Leonid Gorb, Anatoliy Pekh, Alexey Nyporko, Mykola Ilchenko, Anastasia Golius, Tetiana Zubatiuk, Roman Zubatyuk, Igor Dubey, Dmytro M. Hovorun and Jerzy Leszczynski. Effect of micro-environment on the geometrical structure of d(A)5 d(T)5, d(G)5 d(C)5 DNA mini-helixes and Dickerson dodecamer: A density functional theory study” J. Phys. Chem. B 2020, 124, 42, 9343–9353.