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ORCIDAlexander V. Nemukhin
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2020 – today
- 2021
[j14]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): 1215-1225 (2021)- [j13]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): 5125-5132 (2021) - 2020
- [j12]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): 6288-6297 (2020) - [j11]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) - [j10]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)
2010 – 2019
- 2019
- [j9]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): 2299-2308 (2019) - 2018
- [j8]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): 62-66 (2018) - 2017
- [j7]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): 1999-2008 (2017) - 2016
- [j6]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): 1801-1809 (2016) - 2015
- [j5]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): 1621-1630 (2015) - [j4]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): 48-54 (2015)
2000 – 2009
- 2005
- [j3]Ia. I. Dobrogorskaia-Méreau, Alexander V. Nemukhin:
Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH3)2Cl4] by methyl thiolate anion. J. Comput. Chem. 26(9): 865-870 (2005) - 2003
- [j2]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): 1410-1420 (2003)
1990 – 1999
- 1999
- [j1]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): 370-375 (1999)
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