Alexander V. Nemukhin

According to our database, Alexander V. Nemukhin authored at least 14 papers between 1999 and 2021.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of five.

2021

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation.

Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin

J. Chem. Inf. Model., 2021

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.

Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin

J. Chem. Inf. Model., 2021

2020

Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules.

Alexander V. Nemukhin, Bella L. Grigorenko, Igor V. Polyakov, Sofya V. Lushchekina

Supercomput. Front. Innov., 2020

Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease.

Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin

Supercomput. Front. Innov., 2020

Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores.

Maria G. Khrenova, Fedor D. Mulashkin, Egor S. Bulavko, Tatiana M. Zakharova, Alexander V. Nemukhin

J. Chem. Inf. Model., 2020

2019

Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase.

Ekaterina D. Kots, Maria G. Khrenova, Alexander V. Nemukhin

J. Chem. Inf. Model., 2019

2018

Benchmarking Quantum Chemistry Methods in Calculations of Electronic Excitations.

Bella L. Grigorenko, Vladimir A. Mironov, Igor V. Polyakov, Alexander V. Nemukhin

Supercomput. Front. Innov., 2018

2017

Role of Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate Hydrolysis by Human Aspartoacylase.

Ekaterina D. Kots, Sofya V. Lushchekina, Sergey D. Varfolomeev, Alexander V. Nemukhin

J. Chem. Inf. Model., August, 2017

2016

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.

Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel

J. Comput. Chem., 2016

2015

Multi-Scale Supercomputing of Large Molecular Aggregates: A Case Study of the Light-Harvesting Photosynthetic Center.

Alexander V. Nemukhin, Igor V. Polyakov, Alexander A. Moskovsky

Supercomput. Front. Innov., 2015

Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling.

Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel

J. Comput. Chem., 2015

2005

Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH₃)₂Cl₄] by methyl thiolate anion.

Ia. I. Dobrogorskaia-Méreau, Alexander V. Nemukhin

J. Comput. Chem., 2005

2003

Flexible effective fragment QM/MM method: Validation through the challenging tests.

Alexander V. Nemukhin, Bella L. Grigorenko, Igor A. Topol, Stanley K. Burt

J. Comput. Chem., 2003

1999

Modeling the Solvation Sites in Rare-Gas Matrices with the Simulated Annealing Monte Carlo Technique.

Alexander A. Moskovsky, Alexander V. Nemukhin

J. Chem. Inf. Comput. Sci., 1999