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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
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molecular dynamics
molecular dynamics simulations
high performance computing
scientific data
human immunodeficiency virus
protein folding
fluid flow
motion estimation
parallel computing
data generation