Computers in Biology and Medicine
PRIB'10 Proceedings of the 5th IAPR international conference on Pattern recognition in bioinformatics
Proceedings of the Tenth International Workshop on Data Mining in Bioinformatics
Proceedings of the ACM Conference on Bioinformatics, Computational Biology and Biomedicine
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Summary: Interaction free energies are crucial for analyzing binding propensities in proteins. Although the problem of computing binding free energies remains open, approximate estimates have become very useful for filtering potential binding complexes. We report on the implementation of a fast computational estimate of the binding free energy based on a statistically determined desolvation contact potential and Coulomb electrostatics with a distance-dependent dielectric constant, and validated in the Critical Assessment of PRotein Interactions experiment. The application also reports residue contact free energies that rapidly highlight the hotspots of the interaction. Availability: The program was written in Fortran. The executable and full documentation is freely available at http://structure.pitt.edu/software/FastContact Contact: ccamacho@pitt.edu