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Identification of novel inhibitors of SARS-CoV-2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation.
Surjeet Verma
Chirag N. Patel
Muktesh Chandra
Published in:
J. Comput. Chem. (2021)
Keyphrases
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molecular dynamics
hiv protease
molecular dynamics simulations
coarse grained
scientific data
protein folding
high performance computing
fine grained
human immunodeficiency virus
protein protein interactions
fluid flow
sequence analysis
drug resistance
database
image sequences
distributed computing