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Paul Mach and Patrice Koehl An analytical method for computing atomic contact areas in biomolecules Journal of Computational Chemistry 34

Version of Record online: 10 SEP 2012 | DOI: 10.1002/jcc.23111

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The theory behind Ballcontact, a new program that measures analytically interatomic surface contacts between atoms in a biomolecule, is described. The performance of an environment free energy computed from these contact areas is assessed against a standard solvation free energy. The former outperforms the latter, thereby emphasizing the importance of taking into account the nonpolar contact areas as they complement the information represented by the accessible surface areas.

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