Alexander V. Nemukhin

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2021 J jnl
Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase.
J. Chem. Inf. Model.
Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin
2021 J jnl
Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation.
J. Chem. Inf. Model.
Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin
2020 J jnl
Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease.
Supercomput. Front. Innov.
Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin
2020 J jnl
Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules.
Supercomput. Front. Innov.
Alexander V. Nemukhin, Bella L. Grigorenko, Igor V. Polyakov, Sofya V. Lushchekina
2020 J jnl
Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores.
J. Chem. Inf. Model.
Maria G. Khrenova, Fedor D. Mulashkin, Egor S. Bulavko, Tatiana M. Zakharova, Alexander V. Nemukhin
2019 J jnl
Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase.
J. Chem. Inf. Model.
Ekaterina D. Kots, Maria G. Khrenova, Alexander V. Nemukhin
2018 J jnl
Benchmarking Quantum Chemistry Methods in Calculations of Electronic Excitations.
Supercomput. Front. Innov.
Bella L. Grigorenko, Vladimir A. Mironov, Igor V. Polyakov, Alexander V. Nemukhin
2017 J jnl
Role of Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate Hydrolysis by Human Aspartoacylase.
J. Chem. Inf. Model.
Ekaterina D. Kots, Sofya V. Lushchekina, Sergey D. Varfolomeev, Alexander V. Nemukhin
2016 J jnl
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.
J. Comput. Chem.
Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
2015 J jnl
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling.
J. Comput. Chem.
Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
2015 J jnl
Multi-Scale Supercomputing of Large Molecular Aggregates: A Case Study of the Light-Harvesting Photosynthetic Center.
Supercomput. Front. Innov.
Alexander V. Nemukhin, Igor V. Polyakov, Alexander A. Moskovsky
2005 J jnl
Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH
J. Comput. Chem.
Ia. I. Dobrogorskaia-Méreau, Alexander V. Nemukhin
2003 J jnl
Flexible effective fragment QM/MM method: Validation through the challenging tests.
J. Comput. Chem.
Alexander V. Nemukhin, Bella L. Grigorenko, Igor A. Topol, Stanley K. Burt
1999 J jnl
Modeling the Solvation Sites in Rare-Gas Matrices with the Simulated Annealing Monte Carlo Technique.
J. Chem. Inf. Comput. Sci.
Alexander A. Moskovsky, Alexander V. Nemukhin