An Inverse Equilibrium Maximum Entropy Algorithm Applied to Proteins

John P. Donohue

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An Inverse Equilibrium Maximum Entropy Algorithm Applied to Proteins

John P. Donohue

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Abstract

A computational method is developed to work on an inverse equilibrium problem with an interest towards applications with protein folding. In general, we are given a set of equilibrium confgiurations and want to derive the most probable potential function that results in these configurations. The method is applied to polymer simulations and a simple model of proteins using protein structures obtained from the Protein Data Bank http://www.rcsb.org/pdb The resulting energy function is tested on a few decoy sets with limited success.

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John P. Donohue. 2003-06-03. An Inverse Equilibrium Maximum Entropy Algorithm Applied to Proteins. https://arxiv.org/abs/physics/0306030

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