Molecular dynamics simulations for the protein–ligand complex structures obtained by computational docking studies using implicit or explicit solvents
Koichi Kato, Tomoki Nakayoshi, Eiji Kurimoto, Akifumi Oda
Topics & Concepts
Molecular dynamicsDocking (animal)Computational chemistryProtein–ligand dockingChemistryLigand (biochemistry)Computer scienceVirtual screeningBiochemistryReceptorMedicineNursingProtein Structure and DynamicsComputational Drug Discovery MethodsRNA and protein synthesis mechanisms