Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study
Thomas J. Summers, Qianyi Cheng, Manuel A. Palma, Diem-Trang Pham, Dudley Kelso, Charles Edwin Webster, Nathan J. DeYonker
Topics & Concepts
ChemistryActive siteResidue (chemistry)Theoretical chemistryComputational chemistryEnzymeCrystal structureCrystallographyOrganic chemistryGreen chemistrySupramolecular chemistryComputational Drug Discovery MethodsProtein Structure and DynamicsMachine Learning in Materials Science