Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro
Sơn Tùng Ngô, Nguyễn Minh Tâm, Phạm Minh Quân, Trung Hai Nguyen
Abstract
are essential elements affecting the binding process. Our benchmark provides guidelines for further investigations using computational approaches.
Topics & Concepts
Free energy perturbationDocking (animal)ChemistryMolecular mechanicsLigand (biochemistry)Context (archaeology)Interaction energyComputational biologyBenchmark (surveying)Molecular dynamicsComputer scienceComputational chemistryBiochemistryBiologyMedicineReceptorGeographyVeterinary medicineMoleculeCartographyOrganic chemistryPaleontologyComputational Drug Discovery MethodsSynthesis and biological activityProtein Structure and Dynamics