Umbrella Sampling-Based Method to Compute Ligand-Binding Affinity
Sơn Tùng Ngô, Minh Quan Pham
Topics & Concepts
Umbrella samplingPotential of mean forceHistogramSampling (signal processing)Ligand (biochemistry)HarmonicChemistryBinding siteMolecular dynamicsComputational chemistryComputer sciencePhysicsBiochemistryArtificial intelligenceOpticsQuantum mechanicsReceptorImage (mathematics)DetectorProtein Structure and DynamicsEnzyme Structure and FunctionRNA and protein synthesis mechanisms