Ontology highlight
ABSTRACT:
SUBMITTER: Zhang X
PROVIDER: S-EPMC5830745 | biostudies-literature | 2018 Feb
REPOSITORIES: biostudies-literature
Zhang Xinglong X Bennie Simon J SJ van der Kamp Marc W MW Glowacki David R DR Manby Frederick R FR Mulholland Adrian J AJ
Royal Society open science 20180214 2
The action of fluoroacetate as a broad-spectrum mammalian pesticide depends on the 'lethal synthesis' of fluorocitrate by citrate synthase, through a subtle enantioselective enolization of fluoroacetyl-coenzyme A. In this work, we demonstrate how a projection-based embedding method can be applied to calculate coupled cluster (CCSD(T)) reaction profiles from quantum mechanics/molecular mechanics optimized pathways for this enzyme reaction. Comparison of pro-<i>R</i> and pro-<i>S</i> proton abstra ...[more]