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Challenges and advances in the computational modeling of biological phosphate hydrolysis

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Abstract

Phosphate ester hydrolysis is fundamental to many life processes, and has been the topic of substantial experimental and computational research effort. However, even the simplest of phosphate esters can be hydrolyzed through multiple possible pathways that can be difficult to distinguish between, either experimentally, or computationally. Therefore, the mechanisms of both the enzymatic and non-enzymatic reactions have been historically controversial. In the present contribution, we highlight a number of technical issues involved in reliably modeling these computationally challenging reactions, as well as proposing potential solutions. We also showcase examples of our own work in this area, discussing both the non-enzymatic reaction in aqueous solution, as well as insights obtained from the computational modeling of organophosphate hydrolysis and catalytic promiscuity amongst enzymes that catalyze phosphoryl transfer.

Graphical abstract: Challenges and advances in the computational modeling of biological phosphate hydrolysis

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Publication details

The article was received on 11 Dec 2017, accepted on 01 Feb 2018 and first published on 01 Feb 2018


Article type: Feature Article
DOI: 10.1039/C7CC09504J
Citation: Chem. Commun., 2018, Advance Article
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    Challenges and advances in the computational modeling of biological phosphate hydrolysis

    D. Petrović, K. Szeler and S. C. L. Kamerlin, Chem. Commun., 2018, Advance Article , DOI: 10.1039/C7CC09504J

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