Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins

We report the modification and parametrization of the united-residue (UNRES) force field for energy-based protein structure prediction and protein folding simulations. We tested the approach on three training proteins separately:  1E0L (β), 1GAB (α), and 1E0G (α + β). Heretofore, the UNRES force fie...

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Veröffentlicht in:	The journal of physical chemistry. B 2007-01, Vol.111 (1), p.260-285
Hauptverfasser:	Liwo, Adam, Khalili, Mey, Czaplewski, Cezary, Kalinowski, Sebastian, Ołdziej, Stanisław, Wachucik, Katarzyna, Scheraga, Harold A
Format:	Artikel
Sprache:	eng
Schlagworte:	Biophysics - methods Chemistry, Physical - methods Computer Simulation Entropy Models, Molecular Models, Statistical Molecular Conformation Peptides - chemistry Protein Conformation Protein Folding Protein Structure, Secondary Proteins - chemistry Stereoisomerism Temperature Thermodynamics
Online-Zugang:	Volltext
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