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• W2069621872 startingPage "6995" @default.
• W2069621872 abstract "Nucleoside triphosphate hydrolysis is an essential component of all living systems. Despite extensive research, the exact modus and mechanism of this ubiquitous reaction still remain elusive. In this work, we examined the detailed hydrolysis mechanisms of a model nucleoside triphosphate in acidic and neutral solution by means of ab initio simulations. The timescale of the reaction was accessed through use of an accelerated sampling method, metadynamics. Both hydrolyses were found to proceed via different mechanisms; the acidic system reacted by means of concerted general acid catalysis (found to be a so-called DNANAHDxh mechanism), whereas the neutral system reacted by way of a different mechanism (namely, DN*ANDxhAH). A neighboring water molecule took on the role of a general base in both systems, which has not been seen before but is a highly plausible reaction path, meaning that substrate-assisted catalysis was not observed in the bulk water environment." @default.
• W2069621872 created "2016-06-24" @default.
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• W2069621872 date "2012-04-11" @default.
• W2069621872 modified "2023-10-18" @default.
• W2069621872 title "Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution" @default.
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• W2069621872 doi "https://doi.org/10.1021/ja2101533" @default.
• W2069621872 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22468651" @default.
• W2069621872 hasPublicationYear "2012" @default.
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