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Journal of Chemical Theory and Computation|December 2, 2015
Molecular Dynamics of Surface-Moving Thermally Driven NanocarsAlexei V Akimov, Alexander V Nemukhin, Alexander A Moskovsky, et al.
Proteins|May 21, 2005
QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphateBella L Grigorenko, Alexander V Nemukhin, Igor A Topol, et al.
Biochimica Et Biophysica Acta|June 24, 2004
Quantum chemical modeling of the GTP hydrolysis by the RAS-GAP protein complexIgor A Topol, Raul E Cachau, Alexander V Nemukhin, et al.
The Journal of Physical Chemistry. B|January 12, 2007
Impact of pyrophosphate and O-ethyl-substituted pyrophosphate groups on DNA structureMaria V Rogacheva, Anastasia V Bochenkova, Svetlana A Kuznetsova, et al.
Journal of Chemical Information and Modeling|November 18, 2020
Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein ChromophoresMaria G Khrenova, Fedor D Mulashkin, Egor S Bulavko, et al.
The Journal of Physical Chemistry. B|April 14, 2015
A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type ProteinsBella L Grigorenko, Alexander V Nemukhin, Igor V Polyakov, et al.
Molecular Informatics|October 19, 2022
Quantum-based Modeling of Protein-ligand Interaction: The Complex of RutA with Uracil and Molecular OxygenIgor V Polyakov, Alexander V Nemukhin, Tatiana M Domratcheva, et al.
Proteins|November 10, 2006
Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulationsBella L Grigorenko, Alexander V Nemukhin, Maria S Shadrina, et al.
The Journal of Physical Chemistry. B|May 20, 2011
Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophoreKsenia B Bravaya, Maria G Khrenova, Bella L Grigorenko, et al.
Journal of Molecular Modeling|July 30, 2005
Computational study of a transition state analog of phosphoryl transfer in the Ras-RasGAP complex: AlF(x) versus MgF3-Bella L Grigorenko, Alexander V Nemukhin, Raul E Cachau, et al.
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