Browsing QFA_Articles by Keyword "isotope effect"
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Transition-State Vibrational Analysis and Isotope Effects for COMT-Catalyzed Methyl Transfer
American Chemical Society (2020-08-19)Isotopic partition-function ratios (IPFRs) computed for transition structures (TSs) of the methyl-transfer reaction catalyzed by catechol O-methyltransferase and modeled by hybrid QM/MM methods are analyzed. The ability ...