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Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with

David S Palmer1, Andrey I Frolov, Ekaterina L Ratkova

  • 1Max Planck Institute for Mathematics in the Sciences, Inselstrasse 22, DE-04103 Leipzig, Germany.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 17, 2011
PubMed
Summary

We developed a simple method to improve hydration free energy calculations using molecular liquid theory. Correcting calculations with partial molar volume significantly enhances accuracy for diverse organic molecules.

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