Morphometric Approach to the Solvation Free Energy of Complex Molecules

Roland Roth, Yuichi Harano, and Masahiro Kinoshita
Phys. Rev. Lett. 97, 078101 – Published 14 August 2006

Abstract

We show that the solvation free energy of a complex molecule such as a protein can be calculated using only four geometrical measures of the molecular structure and corresponding thermodynamical coefficients. We compare results from this morphometric approach to those obtained by an elaborate statistical-mechanical theory in liquid state physics for a large variety of different structures of protein G and find excellent agreement. Since the computational time is drastically reduced, the new approach provides a practical and efficient way for calculating the solvation free energy which can be employed when this quantity has to be calculated for a large number of structures, as in a simulation study of protein folding.

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  • Received 21 April 2006

DOI:https://doi.org/10.1103/PhysRevLett.97.078101

©2006 American Physical Society

Authors & Affiliations

Roland Roth1,2, Yuichi Harano3, and Masahiro Kinoshita3

  • 1Max-Planck-Institut für Metallforschung, Heisenbergstrasse 3, D-70569 Stuttgart, Germany
  • 2ITAP, Universität Stuttgart, Pfaffenwaldring 57, D-70569 Stuttgart, Germany
  • 3International Innovation Center, Kyoto University, Uji, Kyoto 611-0011, Japan

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Issue

Vol. 97, Iss. 7 — 18 August 2006

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