Dmitry S. Bezrukov

Physics and Astronomy · Physical Sciences

15h-index1.1kcitations63works7.02yr avg
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Research Topics

Advanced Chemical Physics Studies(23), Computational Drug Discovery Methods(18), Inorganic Fluorides and Related Compounds(11), Atmospheric Ozone and Climate(8), Machine Learning in Materials Science(7)

Publications63 total

Drug Discovery with Quantum Machine Learning
2026
Applying the Monte Carlo Method to Problems of Modeling Stationary States of Quantum Systems by Means of Machine Learning
Russian Journal of Physical Chemistry A·2025
The effect of bond functions on intermolecular interactions for van der Waals dimers of neon, methane, and perfluoromethane
The Journal of Chemical Physics·2025
<scp>AlphaFold</scp> Kinase Optimizer: Enhancing Virtual Screening Performance Through Automated Refinement of <scp>AlphaFold</scp> ‐Based Kinase Structures
Proteins Structure Function and Bioinformatics·2025
Author response for "AlphaFold Kinase Optimizer: Enhancing Virtual Screening Performance Through Automated Refinement of AlphaFold-Based Kinase Structures"
2025
A novel, covalent broad-spectrum inhibitor targeting human coronavirus Mpro
Nature Communications·2025· 14 citedOpen Access
Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors
Nature Biotechnology·2025· 42 citedOpen Access
Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study
Frontiers in Chemistry·2024· 2 citedOpen Access
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
arXiv (Cornell University)·2024· 9 citedOpen Access
The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH4)2 and Ne2
International Journal of Molecular Sciences·2024· 3 citedOpen Access
AlphaFold for a medicinal chemist: tool or toy?
Russian Chemical Reviews·2024· 3 cited
Complexity of life sciences in quantum and <scp>AI</scp> era
Wiley Interdisciplinary Reviews Computational Molecular Science·2024· 11 citedOpen Access
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals
Physical Chemistry Chemical Physics·2023· 1 cited
Theoretical Description of Relativistic Terms of a Hydrogen Atom in a Magnetic Field: A Variational Approach in the Basis of Hydrogen-Like Spinors
Russian Journal of Physical Chemistry A·2023
Theoretical Description of Relativistic Terms of a Hydrogen Atom in a Magnetic Field: A Variational Approach in the Basis of Hydrogen-Like Spinors
Журнал физической химии·2023Open Access
The Hitchhiker’s Guide to Deep Learning Driven Generative Chemistry
ACS Medicinal Chemistry Letters·2023· 38 citedOpen Access
Quantum computing for near-term applications in generative chemistry and drug discovery
Drug Discovery Today·2023· 85 citedOpen Access
Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
Journal of Chemical Information and Modeling·2023· 175 citedOpen Access
Influenza A virus polymerase acidic protein E23G/K substitutions weaken key baloxavir drug-binding contacts with minimal impact on replication and transmission
PLoS Pathogens·2022· 19 citedOpen Access
Calculation of Vibrational Levels of Three-Atomic Molecules in the Ground Rotational State on Example of NO2.
2022
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Frequent Co-authors

Yan A. Ivanenkov(20), Victor A. Terentiev(17), Alex Zhavoronkov(15), Bogdan Zagribelnyy(14), Alexei A. Buchachenko(14), Vladimir Aladinskiy(13), Alex Aliper(12), Daniil Polykovskiy(10), R. S. Yamidanov(8), Ilya А. Osterman(8), Dmitry A. Skvortsov(8), Alina A. Sofronova(8), Olga А. Dontsova(8), Feng Ren(7), Петр В. Сергиев(7), Anastasia V. Aladinskaya(7), Mark S. Veselov(7), Andrey A. Ayginin(6), Aleksei E. Machulkin(6), Nadezhda N. Kleshchina(6)