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Empirical Valence Bond Simulations of Organophosphate Hydrolysis: Theory and Practice
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Biochemistry. Uppsala University, Science for Life Laboratory, SciLifeLab.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Biochemistry. Uppsala University, Science for Life Laboratory, SciLifeLab. Uppsala Univ, Sci Life Lab, Dept Chem BMC, Uppsala, Sweden.ORCID iD: 0000-0002-3190-1173
2018 (English)In: PHOSPHATASES / [ed] Allen, K N, ELSEVIER ACADEMIC PRESS INC , 2018, p. 3-51Chapter in book (Refereed)
Abstract [en]

Recent years have seen an explosion of interest in understanding the mechanisms of phosphate ester hydrolysis in biological systems, using a range of computational approaches, each with different advantages and limitations. In this contribution, we present the empirical valence bond (EVB) approach as a powerful tool for modeling biochemical reactivity, using the example of organophosphate hydrolysis by diisopropyl fluorophosphatase as our model reaction. We walk the reader through the protocol for setting up and performing EVB simulations, as well as key technical considerations that need to be taken into account. Finally, we provide examples of the applications of the EVB approach to understanding different experimental observables.

Place, publisher, year, edition, pages
ELSEVIER ACADEMIC PRESS INC , 2018. p. 3-51
Series
Methods in Enzymology, ISSN 0076-6879 ; 607
National Category
Organic Chemistry Biochemistry and Molecular Biology
Identifiers
URN: urn:nbn:se:uu:diva-373557DOI: 10.1016/bs.mie.2018.06.007ISI: 000452362600002PubMedID: 30149862ISBN: 978-0-12-813881-6 (electronic)OAI: oai:DiVA.org:uu-373557DiVA, id: diva2:1278960
Available from: 2019-01-15 Created: 2019-01-15 Last updated: 2019-01-15Bibliographically approved

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Purg, MihaKamerlin, Shina C. Lynn

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