2003/06/03 by John P. Donohue, Donohue, John P.
Biochemistry, Genetics and Molecular Biology · Computer Science · Physics and Astronomy · #Biological Physics (physics.bio-ph) #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Biological sciences #FOS: Physical sciences #Microbial Metabolic Engineering and Bioproduction #Protein Structure and Dynamics #Quantitative Methods (q-bio.QM) #physics.bio-ph #physics.comp-ph #q-bio.QM
paper · pdf · doi:10.48550/arxiv.physics/0306030
10 pages, 2 postscript figures
arxiv created 2003/06/03 · openalex publication_date 2003/06/03 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.