@incollection{statphys23_0177,
title = {Solvation free energies of bio-molecules from a geometry-based approach},
address = {Genova, Italy},
author = {H. Hansen Goos and R. Roth and K. Mecke and S. Dietrich},
booktitle = {Abstract Book of the XXIII IUPAP International Conference on Statistical Physics},
editor = {Luciano Pietronero and Vittorio Loreto and Stefano Zapperi},
month = {9-13 July},
url = {http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=177},
year = {2007},
abstract = {Inspired by Hadwiger's theorem from integral geometry we develop a method for the calculation of solvation free energies of bio-molecules in various types of solvent. Special attention is paid to effects due to solvent {\em entropy} which we investigate by using recent accurate density functional theory (DFT) results for the hard-sphere fluid [1]. When chain-like molecules are considered, we find regimes where, depending on the state of the solvent, either a tightly packed helical or a $\beta$-sheet structure is favored. The approach is extended to more realistic solvents which exhibit intermolecular attraction and experience specific interactions with the solute molecule, allowing for studying the effect of hydrophobicity and hydrophilicity.
The high computational efficiency of our method allows us to scan a large range of solvent as well as solute configurations. We confirm the accuracy of the method by comparison with full DFT calculations for fluids under confinement.
1) H. Hansen-Goos and R. Roth, J. Phys.: Condens. Matter {\bf 18}, 8413 (2006).},
keywords = {bio-molecules energy fluid free geometry hard-sphere integral solvation statphys23 topic-10 }
}
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