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Prediction of Drug Potencies of BACE1 Inhibitors: A Molecular Dynamics Simulation and MM_GB(PB)SA Scoring.

Mazen Y. Hamed
Published in: Comput. (2020)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • human immunodeficiency virus
  • protein folding
  • fluid flow
  • motion estimation
  • parallel computing
  • data generation