Concepedia

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

Li Meng, Xinguo Liu, Shaolong Zhang, Shanshan Liang, Qinggang Zhang

Physical Chemistry Chemical Physics · 2022 · 35 citations · 90 references

DOI

Concepts

Abstract

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

References

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Peng Zhou, Xing‐Lou Yang, Xian-Guang Wang et al. · Nature · 2020 · 23.3K citations · Full text

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