Statistical mechanical integral equation approach to reveal the solvation effect on hydrolysis free energy of ATP and its analogue

Norio Yoshida, Fumio Hirata

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Investigations of the hydrolysis reactions of adenosine triphosphate (ATP) and pyrophosphate in solution by the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory are briefly reviewed. The theory is applied to the four different charged states of pyrophosphate, for which experimental data of hydrolysis free energies are available. The results of the reaction free energy for all the four charged states are almost constant, -8 kcal/mol, in accord with the experimental results, but in marked contrast to the conventional view, or the high-energy P-O bond hypothesis. The theory is also applied to the hydrolysis reaction of ATP to clarify the molecular origin of the energy produced by the ATP hydrolysis.

Original languageEnglish
Title of host publicationThe Role of Water in ATP Hydrolysis Energy Transduction by Protein Machinery
PublisherSpringer Singapore
Pages69-85
Number of pages17
ISBN (Electronic)9789811084591
ISBN (Print)9789811084584
DOIs
Publication statusPublished - May 7 2018

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

Yoshida, N., & Hirata, F. (2018). Statistical mechanical integral equation approach to reveal the solvation effect on hydrolysis free energy of ATP and its analogue. In The Role of Water in ATP Hydrolysis Energy Transduction by Protein Machinery (pp. 69-85). Springer Singapore. https://doi.org/10.1007/978-981-10-8459-1_5