Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA - Shi, Yunfan; Dong, Liting; Ju, Zhuang; Li, Qiufu; Cui, Yanru; Liu, Yiran; He, Jiaoyu; Ding, Xianping (Journal of molecular modeling, 2023)
Keywords: Binding; Binding energy; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; COVID-19; Endopeptidases; Free energy; Gibbs free energy; Humans; Inhibitors; Mathematical analysis; Molecular docking; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; Molecular Medicine; Original Paper; pharmacology; Pharmacophore; Protease Inhibitors - pharmacology; proteinases; SARS-CoV-2; Screening; Severe acute respiratory syndrome coronavirus 2; Simulation; Theoretical and Computational Chemistry; Workflow; Virtual screening; 3CLpro; MM-GBSA; MD