We propose a new method of spatial decomposition analysis (SDA) to study the thermodynamics of molecules in solution, based on three-dimensional molecular theory of solvation (a.k.a. 3D-RISM). In this analysis, we break down the solvation thermodynamics quantities into partial contributions of the functional groups or residues of the solute. We have applied the SDA method to the complexation of �-cyclodextrin and 1-adamantanecarboxylic acid in water, and showed that the adamantyl group of 1-adamantanecarboxylic acid is responsible for the complexation rather than its carboxyl group[1]. In this presentation, we present the SDA and apply it to small proteins to reveal the solvation effect on each residues. [1]  Yamazaki, T.; Kovalenko, A. J. Chem. Theory Comput. 2009, 5, 1723�1730.

Spatial decomposition analysis of thermodynamic properties of small proteins by 3D molecular theory of solvation

239th National Meeting (2010)

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