Search

Categories

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(2)

Published Date

Over 3 years

(1)

Last 3 years

(1)

Keywords

Authors

Alexander V. Nemukhin

2 results in Authors: Alexander V. Nemukhin

Theoretical and Computational Chemistry

How Reproducible are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

Goran Giudetti, Igor Polyakov, Bella L. Grigorenko, Shirin Faraji, Alexander V. Nemukhin, Anna I. Krylov

Version 1 posted 18 March 2022

572

Downloads

Theoretical and Computational Chemistry

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin

Version 2 posted 02 March 2023

822

Downloads