Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.
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DOI: 10.1021/acs.jctc.1c00567
Abstract: A major shortcoming of semiempirical (SE) molecular orbital methods is their severe underestimation of molecular polarizability compared with experimental and ab initio (AI) benchmark data. In a combined quantum mechanical and molecular mechanical (QM/MM) treatment… read more here.
Keywords: energy; molecular polarizability; chaperone polarizabilities; free energy ... See more keywords