| Photoinduced chemistry in fluorescent proteins: curse or blessing? A Acharya, AM Bogdanov, BL Grigorenko, KB Bravaya, AV Nemukhin, ... Chemical Reviews 117 (2), 758-795, 2017 | 292 | 2017 |
| Molecular modeling by using the PC GAMESS program: From diatomic molecules to enzymes AV Nemukhin, BL Grigorenko, AA Granovsky Moscow University Chemistry Bulletin 45 (2), 75, 2004 | 197 | 2004 |
| Molecular models predict light-induced glutamine tautomerization in BLUF photoreceptors T Domratcheva, BL Grigorenko, I Schlichting, AV Nemukhin Biophysical journal 94 (10), 3872-3879, 2008 | 162 | 2008 |
| Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores KB Bravaya, BL Grigorenko, AV Nemukhin, AI Krylov Accounts of chemical research 45 (2), 265-275, 2012 | 150 | 2012 |
| Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic … E Epifanovsky, I Polyakov, B Grigorenko, A Nemukhin, AI Krylov Journal of chemical theory and computation 5 (7), 1895-1906, 2009 | 125 | 2009 |
| Potential energy landscape of the electronic states of the GFP chromophore in different protonation forms: Electronic transition energies and conical intersections IV Polyakov, BL Grigorenko, EM Epifanovsky, AI Krylov, AV Nemukhin Journal of Chemical Theory and Computation 6 (8), 2377-2387, 2010 | 123 | 2010 |
| An opsin shift in rhodopsin: Retinal S0− S1 excitation in protein, in solution, and in the gas phase K Bravaya, A Bochenkova, A Granovsky, A Nemukhin Journal of the American Chemical Society 129 (43), 13035-13042, 2007 | 123 | 2007 |
| QM/MM modeling the Ras–GAP catalyzed hydrolysis of guanosine triphosphate BL Grigorenko, AV Nemukhin, IA Topol, RE Cachau, SK Burt Proteins: Structure, Function, and Bioinformatics 60 (3), 495-503, 2005 | 122 | 2005 |
| Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras‐GAP proteins as rationalized by ab initio QM/MM simulations BL Grigorenko, AV Nemukhin, MS Shadrina, IA Topol, SK Burt Proteins: Structure, Function, and Bioinformatics 66 (2), 456-466, 2007 | 112 | 2007 |
| Intermolecular complexes of HXeOH with water: Stabilization and destabilization effects AV Nemukhin, BL Grigorenko, L Khriachtchev, H Tanskanen, ... Journal of the American Chemical Society 124 (36), 10706-10711, 2002 | 112 | 2002 |
| Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore KB Bravaya, MG Khrenova, BL Grigorenko, AV Nemukhin, AI Krylov The Journal of Physical Chemistry B 115 (25), 8296-8303, 2011 | 103 | 2011 |
| Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling BL Grigorenko, AV Rogov, IA Topol, SK Burt, HM Martinez, AV Nemukhin Proceedings of the National Academy of Sciences 104 (17), 7057-7061, 2007 | 101 | 2007 |
| Flexible effective fragment QM/MM method: validation through the challenging tests AV Nemukhin, BL Grigorenko, IA Topol, SK Burt Journal of computational chemistry 24 (12), 1410-1420, 2003 | 100 | 2003 |
| Molecular dynamics of surface-moving thermally driven nanocars AV Akimov, AV Nemukhin, AA Moskovsky, AB Kolomeisky, JM Tour Journal of Chemical Theory and Computation 4 (4), 652-656, 2008 | 97 | 2008 |
| Modeling of biomolecular systems with the quantum mechanical and molecular mechanical method based on the effective fragment potential technique: proposal of flexible fragments BL Grigorenko, AV Nemukhin, IA Topol, SK Burt The Journal of Physical Chemistry A 106 (44), 10663-10672, 2002 | 92 | 2002 |
| Structures of the aluminum oxides studied by ab initio methods with natural bond orbital analysis AV Nemukhin, F Weinhold The Journal of chemical physics 97 (5), 3420-3430, 1992 | 85 | 1992 |
| Mechanism of triphosphate hydrolysis in aqueous solution: QM/MM simulations in water clusters BL Grigorenko, AV Rogov, AV Nemukhin The Journal of Physical Chemistry B 110 (9), 4407-4412, 2006 | 83 | 2006 |
| First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→ I→ B proton transfer route BL Grigorenko, AV Nemukhin, IV Polyakov, DI Morozov, AI Krylov Journal of the American Chemical Society 135 (31), 11541-11549, 2013 | 77 | 2013 |
| Hydrolysis of guanosine triphosphate (GTP) by the Ras· GAP protein complex: reaction mechanism and kinetic scheme MG Khrenova, BL Grigorenko, AB Kolomeisky, AV Nemukhin The Journal of Physical Chemistry B 119 (40), 12838-12845, 2015 | 74 | 2015 |
| Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling AV Nemukhin, SV Lushchekina, AV Bochenkova, AA Golubeva, ... Journal of molecular modeling 14 (5), 409-416, 2008 | 71 | 2008 |
