Jump to main content
Jump to site search


Challenges and advances in the computational modeling of biological phosphate hydrolysis

Author affiliations

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

Back to tab navigation

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
  • Open access: Creative Commons BY-NC license
  •   Request permissions

    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

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements