An Inverse Equilibrium Maximum Entropy Algorithm Applied to Proteins
Biological Physics
2007-05-23 v1 Computational Physics
Quantitative Methods
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.
Cite
@article{arxiv.physics/0306030,
title = {An Inverse Equilibrium Maximum Entropy Algorithm Applied to Proteins},
author = {John P. Donohue},
journal= {arXiv preprint arXiv:physics/0306030},
year = {2007}
}
Comments
10 pages, 2 postscript figures