Alexander Nemukhin
lcc.chem.msu.ru
0000-0002-4992-6029
Moscow State University
163 papers found
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Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis
Evaluation of the Q y absorption band maximum in a light-harvesting complex of the bacterial photosynthetic center Thermochromatium tepidum
Molecular mechanism of the dark-state recovery in BLUF photoreceptors
Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?
Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP
Analysis of proton wires in the enzyme active site suggests a mechanism of c-di-GMP hydrolysis by the EAL domain phosphodiesterases
Molecular polymorphism of human enzymes as the basis of individual sensitivity to drugs. Supercomputer-assisted modeling as a tool for analysis of structural changes and enzymatic activity of proteins
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2
Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations
Computational characterization of the all-atom structure and the calcium binding sites of the LH1–RC core complex from Thermochromatium tepidum
Computer simulation in molecular medicine and drug design
Modeling the Complete Catalytic Cycle of Aspartoacylase
Reaction Mechanism of Guanosine Triphosphate Hydrolysis by the Vision-Related Protein Complex Arl3–RP2
Understanding the non-catalytic behavior of human butyrylcholinesterase silent variants: Comparison of wild-type enzyme, catalytically active Ala328Cys mutant, and silent Ala328Asp variant
Modeling hydrolysis of the cyclic dimeric guanosine monophosphate by phosphodiesterases
Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations
Modeling reactivation of the phosphorylated human butyrylcholinesterase by QM(DFTB)/MM calculations
Why does mutation of Gln61 in Ras by the nitro analog NGln maintain activity of Ras-GAP in hydrolysis of guanosine triphosphate?
Hydrolysis of Guanosine Triphosphate (GTP) by the Ras•GAP Protein Complex: Reaction Mechanism and Kinetic Scheme
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling
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