Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations

Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations

The umbrella sampling (US) simulation is demonstrated to be an efficient approach for determining the unbinding pathway and binding affinity to the SARS-CoV-2 Mpro of small molecule inhibitors. The accuracy of US is in the same range as the linear interaction energy (LIE) and fast pulling of ligand...

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Bibliographic Details
Main Authors: Nguyen Minh Tam, Trung Hai Nguyen, Vu Thi Ngan, Nguyen Thanh Tung, Son Tung Ngo
Format: Article
Language:English
Published: The Royal Society 2022-01-01
Series:Royal Society Open Science
Subjects:
SARS-CoV-2 Mpro
umbrella sampling
SMD
unbinding pathway
free energy
Online Access:https://royalsocietypublishing.org/doi/10.1098/rsos.211480

Internet

https://royalsocietypublishing.org/doi/10.1098/rsos.211480

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