On the Energetics of ATP Hydrolysis in Solution

Shina C. L. Kamerlin and Arieh Warshel*
Department of Chemistry (SGM 418), University of Southern California, 3620 McClintock Avenue, Los Angeles, California 90089
J. Phys. Chem. B, 2009, 113 (47), pp 15692–15698
DOI: 10.1021/jp907223t
Publication Date (Web): November 4, 2009
Copyright © 2009 American Chemical Society
* To whom correspondence should be addressed. Tel: +1 (213) 740-4114. Fax: +1 (213) 740-2701. E-mail: warshel@usc.edu.

Abstract

Abstract Image

ATP hydrolysis is the driving force of many life processes, yet the exact nature of and contributions to the energetics of this reaction are far from being clear. In particular, it is unclear how much of the driving force of this reaction is due to the separation of the already dissociated ADP + Pi moieties rather than to the chemical event. This fundamental issue is explored here by ab initio calculations that use different solvation models, and it is found that, while the calculations are sensitive to the theoretical approach used, it is quite likely that the dissociation of the charged fragments makes a significant contribution to the energetics of ATP hydrolysis.

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History

  • Published In Issue November 26, 2009
  • Article ASAPNovember 04, 2009
  • Received: July 28, 2009
    Revised: September 29, 2009

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