Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulations
Kai Liu, Hironori Kokubo
Topics & Concepts
Docking (animal)Molecular dynamicsTest setProtein–ligand dockingResidualComputer scienceRoot mean squareComputational chemistryBiological systemAlgorithmChemistryArtificial intelligenceEngineeringVirtual screeningMedicineNursingElectrical engineeringBiologyComputational Drug Discovery MethodsProtein Structure and DynamicsProtein Interaction Studies and Fluorescence Analysis