Journal Article Research Support, Non-U.S. Gov't Ligands Cyclin-Dependent Kinase 2 EC 2.7.11.22 CDK2 protein, human HSP90 Heat-Shock Proteins Newton inversion Protein Kinase Inhibitors Proteins coarse graining cyclin-dependent kinase-2 inhibitors dynamic docking dynamical average energy representation enhanced conformational sampling force field parametrization fragment molecular orbital method free energy landscape heat-shock protein 90 in-silico drug discovery inter-fragment interaction energy iterative Boltzmann inversion molecular docking molecular dynamics simulation multicanonical Molecular Dynamics pair interaction energy decomposition analysis protein the binding free energy