Issue 25, 2018

Challenges and advances in the computational modeling of biological phosphate hydrolysis

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

Article information

Article type
Feature Article
Submitted
11 Dec 2017
Accepted
01 Feb 2018
First published
01 Feb 2018
This article is Open Access
Creative Commons BY-NC license

Chem. Commun., 2018,54, 3077-3089

Challenges and advances in the computational modeling of biological phosphate hydrolysis

D. Petrović, K. Szeler and S. C. L. Kamerlin, Chem. Commun., 2018, 54, 3077 DOI: 10.1039/C7CC09504J

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