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Key Interacting Residues between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation.
Bahaa Jawad
Puja Adhikari
Rudolf Podgornik
Wai-Yim Ching
Published in:
J. Chem. Inf. Model. (2021)
Keyphrases
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molecular dynamics
molecular dynamics simulations
protein folding
high performance computing
scientific data
fluid flow
computational methods