Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling.

Kapusta K, Kar S, Collins JT, Franklin LM, Kolodziejczyk W, Leszczynski J, Hill GA. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling. J Biomol Struct Dyn. 2021 10; 39(17):6810-6827.

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subject areas

Humans
Molecular Dynamics Simulation
Peptide Hydrolases
Protease Inhibitors
Reproducibility of Results

authors with profiles

Jerzy Leszczynski

RCMI CC is supported by the National Institute on Minority Health and Health Disparities, National Institutes of Health (NIH), through Grant Number U24MD015970. The contents of this site are solely the responsibility of the authors and do not necessarily represent the official views of the NIH

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