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Challenges and advances in the computational modeling of biological phosphate hydrolysis
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology. (Kamerlin)ORCID iD: 0000-0002-1834-7358
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology. (Kamerlin)ORCID iD: 0000-0003-0079-6304
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology. (Kamerlin)ORCID iD: 0000-0002-3190-1173
2018 (English)In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 54, no 25, p. 3077-3089Article, review/survey (Refereed) Published
Abstract [en]

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 insights obtained from the computational modeling of organophosphate hydrolysis and catalytic promiscuity amongst enzymes that catalyze phosphoryl transfer. 

Place, publisher, year, edition, pages
2018. Vol. 54, no 25, p. 3077-3089
National Category
Theoretical Chemistry
Research subject
Chemistry; Biochemistry
Identifiers
URN: urn:nbn:se:uu:diva-340612DOI: 10.1039/C7CC09504JISI: 000428845500001PubMedID: 29412205OAI: oai:DiVA.org:uu-340612DiVA, id: diva2:1179588
Funder
Knut and Alice Wallenberg Foundation, KAW 2013.0124Available from: 2018-02-01 Created: 2018-02-01 Last updated: 2018-08-10Bibliographically approved

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Petrovic, DusanSzeler, KlaudiaKamerlin, Shina C. Lynn

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