molecular dynamics Article 58 Molecular Dynamics Simulation 55 human 45 chemistry 44 Humans 37 metabolism 36 controlled study 35 nonhuman 33 molecular docking 23 unclassified drug 23 SARS-CoV-2 19 genetics 19 binding site 18 protein binding 16 protein conformation 16 COVID-19 15 Computational Biology 15 Protein Binding 15 computer model 15 drug effect 15 protein structure 15 Molecular Docking Simulation 14 Molecular dynamics 14 Protein Conformation 14 binding affinity 14 biology 14 Animals 13 animal 13 procedures 13