Deciphering the binding mechanism of inhibitors of the SARS-CoV-2 main protease through multiple replica accelerated molecular dynamics simulations and free energy landscapes-Reference-Cited by-同舟云学术

Deciphering the binding mechanism of inhibitors of the SARS-CoV-2 main protease through multiple replica accelerated molecular dynamics simulations and free energy landscapes

Published:2022 Issue:36 Volume:24 Page:22129-22143
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Meng¹,Liu Xinguo¹^ORCID,Zhang Shaolong¹,Liang Shanshan¹,Zhang Qinggang¹^ORCID,Chen Jianzhong²³^ORCID

Affiliation:

1. School of Physics and Electronics, Shandong Normal University, Jinan, China, 250358

2. School of Science, Shandong Jiaotong University, Jinan, China, 250357

3. Shandong Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou 253023, China

Abstract

Insights into the binding mechanism of inhibitors of SARS-CoV-2 main protease (Mpro) and the conformational changes of Mpro are reported.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP03446H

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