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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 JawadPuja AdhikariRudolf PodgornikWai-Yim Ching
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • protein folding
  • high performance computing
  • scientific data
  • fluid flow
  • computational methods