COMPARISON OF APPROXIMATE SOLVATION FREE ENERGY MODELS

Columbia Univ New York Morningside, New York NY

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Abstract

Thepurposeofthisprojectistocomparefastapproximate solvation free energy models with more accurate calculations obtained by solving the Poisson-Boltzmann equation. We have done this for peptides up to length 9 for three solvation models: the generalized Born mode, a surface area-based model, and the distance dependent dielectric model. Future work will extend the comparisons to larger structures and will involve development of improved models with respect to speed and accuracy.