Article molecular dynamics chemistry 28 Molecular Dynamics Simulation 26 human 25 metabolism 25 Humans 22 controlled study 20 nonhuman 19 unclassified drug 16 binding site 14 Computational Biology 13 biology 13 binding affinity 12 molecular docking 12 protein binding 12 Protein Binding 11 computer model 11 genetics 11 SARS-CoV-2 10 Severe acute respiratory syndrome coronavirus 2 10 drug effect 10 protein conformation 10 protein structure 10 Protein Conformation 9 procedures 9 Binding Sites 8 COVID-19 8 Molecular Docking Simulation 8 computer simulation 8