How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis

Marc A. Van Bochove, Goedele Roos, Célia Fonseca Guerra, Trevor A. Hamlin*, F. Matthias Bickelhaupt

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

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Our quantum chemical activation strain analyses demonstrate how Mg2+ lowers the barrier of the enzymatic triphosphate hydrolysis through two distinct mechanisms: (a) weakening of the leaving-group bond, thereby decreasing activation strain; and (b) transition state (TS) stabilization through enhanced electrophilicity of the triphosphate PPP substrate, thereby strengthening the interaction with the nucleophile.

Original languageEnglish
Pages (from-to)3448-3451
Number of pages4
JournalChemical Communications
Issue number28
Early online date7 Mar 2018
Publication statusPublished - 11 Apr 2018


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