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Alexander Nemukhin
Alexander Nemukhin
Verified email at lcc.chem.msu.ru
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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
1942004
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
1882017
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
1392008
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
1342012
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
1222009
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
1122007
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
1122005
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
1072002
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
1012010
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
1012007
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
952003
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
922011
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
882002
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
872007
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
842008
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
821992
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
732006
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
712008
Many‐body potentials and dynamics based on diatomics‐in‐molecules: Vibrational frequency shifts in ArnHF (n=1–12,62) clusters
BL Grigorenko, AV Nemukhin, VA Apkarian
The Journal of chemical physics 104 (14), 5510-5516, 1996
711996
Gas phase absorption studies of photoactive yellow protein chromophore derivatives
T Rocha-Rinza, O Christiansen, J Rajput, A Gopalan, DB Rahbek, ...
The Journal of Physical Chemistry A 113 (34), 9442-9449, 2009
662009
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