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Hydration structure, thermodynamics, and functions of protein studied by the 3D-RISM theory

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1080/08927020600779376
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Affiliation
  1. National Research Council of Canada. National Institute for Nanotechnology
FormatText, Article
ISSN1029-0435
0892-7022
Abstract
The three-dimensional reference interaction site model (3D-RISM) theory is a molecular theory of solvation, which has been developed recently. Unlike the conventional statistical-mechanical theories of liquids, the applications of which are limited to rather simple systems, the new theory has been demonstrating great success in predicting the hydration structure and thermodynamic quantities of protein. Here, we review the recent applications of the 3D-RISM theory to some subjects concerning protein hydration: detecting water molecules in protein cavities, the pressure effects on protein conformation in terms of the partial molar volume, and the pressure reversal of anesthesia. These results demonstrate the outstanding capability of the theory for investigating various issues in biochemistry and biophysics.
Publication date
In
  • Molecular Simulation 32, no. 10-11 (15 August 2006): 817–824.
LanguageEnglish
Peer reviewedYes
NRC number203
NPARC number12338118
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Record identifier7c759d08-5406-4300-95de-99676b00308d
Record created2009-09-10
Record modified2020-04-22
Date modified: