Moscow University Chemistry Bulletin

, Volume 71, Issue 5–6, pp 283–286 | Cite as

Methodological aspects of the calculation of the free energy profile of guanosine triphosphate hydrolysis by Ras-GAP protein complex

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Abstract

Methods of statistical data analysis for umbrella sampling simulations of enzyme catalytic reactions were considered using guanosine triphosphate hydrolysis by the Ras-GAP protein complex as an example.

Keywords

small GTPases free energy of a reaction molecular dynamics 

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Copyright information

© Allerton Press, Inc. 2016

Authors and Affiliations

  • V. A. Mironov
    • 1
  • L. A. Lychko
    • 1
  • M. G. Khrenova
    • 1
  1. 1.Department of ChemistryMoscow State UniversityMoscowRussia

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