Alexander V. Nemukhin

Publication Activity (10 Years)

Years Active: 1999-2021
Publications (10 Years): 11

Top Topics

Protein Structure

Zernike Moments

Molecular Structures

Top Venues

J. Chem. Inf. Model.

Supercomput. Front. Innov.

J. Comput. Chem.

Publications

Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin
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. 61 (3) (2021)
Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin
Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation. J. Chem. Inf. Model. 61 (10) (2021)
Alexander V. Nemukhin, Bella L. Grigorenko, Igor V. Polyakov, Sofya V. Lushchekina
Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules. Supercomput. Front. Innov. 7 (3) (2020)
Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin
Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease. Supercomput. Front. Innov. 7 (3) (2020)
Maria G. Khrenova, Fedor D. Mulashkin, Egor S. Bulavko, Tatiana M. Zakharova, Alexander V. Nemukhin
Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores. J. Chem. Inf. Model. 60 (12) (2020)
Ekaterina D. Kots, Maria G. Khrenova, Alexander V. Nemukhin
Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase. J. Chem. Inf. Model. 59 (5) (2019)
Bella L. Grigorenko, Vladimir A. Mironov, Igor V. Polyakov, Alexander V. Nemukhin
Benchmarking Quantum Chemistry Methods in Calculations of Electronic Excitations. Supercomput. Front. Innov. 5 (4) (2018)
Ekaterina D. Kots, Sofya V. Lushchekina, Sergey D. Varfolomeev, Alexander V. Nemukhin
Role of Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate Hydrolysis by Human Aspartoacylase. J. Chem. Inf. Model. 57 (8) (2017)
Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. J. Comput. Chem. 37 (19) (2016)
Alexander V. Nemukhin, Igor V. Polyakov, Alexander A. Moskovsky
Multi-Scale Supercomputing of Large Molecular Aggregates: A Case Study of the Light-Harvesting Photosynthetic Center. Supercomput. Front. Innov. 2 (4) (2015)
Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. J. Comput. Chem. 36 (21) (2015)
Ia. I. Dobrogorskaia-Méreau, Alexander V. Nemukhin
] by methyl thiolate anion. J. Comput. Chem. 26 (9) (2005)
Alexander V. Nemukhin, Bella L. Grigorenko, Igor A. Topol, Stanley K. Burt
Flexible effective fragment QM/MM method: Validation through the challenging tests. J. Comput. Chem. 24 (12) (2003)
Alexander A. Moskovsky, Alexander V. Nemukhin
Modeling the Solvation Sites in Rare-Gas Matrices with the Simulated Annealing Monte Carlo Technique. J. Chem. Inf. Comput. Sci. 39 (2) (1999)