Extended-ensemble docking to probe dynamic variation of ligand binding sites during large-scale structural changes of proteins
Karan Kapoor, Sundar Thangapandian, Emad Tajkhorshid
Abstract
studies using single static structures of Pgp, our results show better agreement with experimental studies, pointing to the importance of incorporating the global conformational flexibility of proteins in future drug-discovery endeavors.
Topics & Concepts
Docking (animal)Molecular dynamicsChemistryBiophysicsChemical physicsCrystallographyComputational chemistryBiologyMedicineNursingProtein Structure and DynamicsDrug Transport and Resistance MechanismsDNA and Nucleic Acid Chemistry