CHARMM-GUI PDB Reader and Manipulator: Covalent Ligand Modeling and Simulation
Lingyang Kong, Sang‐Jun Park, Wonpil Im
Topics & Concepts
Protein Data Bank (RCSB PDB)Covalent bondMolecular dynamicsComputer scienceGraphical user interfaceProtein Data BankMolecular modelLigand (biochemistry)Drug discoveryChemistryProtein structureComputational chemistryProgramming languageStereochemistryBiochemistryOrganic chemistryReceptorProtein Structure and DynamicsComputational Drug Discovery MethodsReceptor Mechanisms and Signaling