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Issue 28, 2018
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How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis

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Abstract

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.

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

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Publication details

The article was received on 26 Jan 2018, accepted on 07 Mar 2018 and first published on 07 Mar 2018


Article type: Communication
DOI: 10.1039/C8CC00700D
Citation: Chem. Commun., 2018,54, 3448-3451
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    How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis

    M. A. van Bochove, G. Roos, C. Fonseca Guerra, T. A. Hamlin and F. M. Bickelhaupt, Chem. Commun., 2018, 54, 3448
    DOI: 10.1039/C8CC00700D

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