Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation
Jie Pang, Shan Gao, Zengxian Sun, Guang-Sheng Yang
Topics & Concepts
Molecular mechanicsChemistryVirtual screeningMolecular dynamicsPapainSmall moleculevan der Waals forceMoleculeHydrogen bondDocking (animal)Computational chemistryEnzymeBiochemistryOrganic chemistryMedicineNursingBiochemical and Molecular ResearchSARS-CoV-2 and COVID-19 ResearchTuberculosis Research and Epidemiology