dorsal/arxiv
View SchemaAn Inverse Equilibrium Maximum Entropy Algorithm Applied to Proteins
| Authors | John P. Donohue |
|---|---|
| Categories | |
| ArXiv ID | physics/0306030 |
| URL | https://arxiv.org/abs/physics/0306030 |
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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"abstract": "A computational method is developed to work on an inverse equilibrium problem\nwith an interest towards applications with protein folding. In general, we are\ngiven a set of equilibrium confgiurations and want to derive the most probable\npotential function that results in these configurations. The method is applied\nto polymer simulations and a simple model of proteins using protein structures\nobtained from the Protein Data Bank http://www.rcsb.org/pdb The resulting\nenergy function is tested on a few decoy sets with limited success.",
"arxiv_id": "physics/0306030",
"authors": [
"John P. Donohue"
],
"categories": [
"physics.bio-ph",
"physics.comp-ph",
"q-bio.QM"
],
"title": "An Inverse Equilibrium Maximum Entropy Algorithm Applied to Proteins",
"url": "https://arxiv.org/abs/physics/0306030"
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