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Testing a new Monte Carlo Algorithm for Protein Folding | | Ugo Bastolla
; Helge Frauenkron
; Erwin Gerstner
; Peter Grassberger
; Walter Nadler
; | | Date: |
2 Oct 1997 | | Journal: | Proteins: Structure, Function, and Genetics Vol. 32 (1998) 52--66 | | Subject: | Statistical Mechanics | cond-mat.stat-mech q-bio | | Affiliation: | 1,2), Peter Grassberger(1,2), Walter Nadler ( HLRZ c/o Forschungszentrum Jülich, Germany; Physics Department, University of Wuppertal,Germany | | Abstract: | We demonstrate that the recently proposed pruned-enriched Rosenbluth method PERM (P. Grassberger, Phys. Rev. E, in press (1997)) leads to extremely efficient algorithms for the folding of simple model proteins. We test it on several models for lattice heteropolymers, and compare to published Monte Carlo studies of the properties of particular sequences. In all cases our method is faster than the previous ones, and in several cases we find new minimal energy states. In addition to producing more reliable candidates for ground states, our method gives detailed information about the thermal spectrum and, thus, allows to analyze static aspects of the folding behavior of arbitrary sequences. | | Source: | arXiv, cond-mat/9710030 | | Services: | Forum | Review | PDF | Favorites | |
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