Monte Carlo Procedure for Protein Design

Details Monte Carlo Procedure for Protein Design Monte Carlo Procedure for Protein Design

1997-11-11

arxiv.org/abs/cond-mat/9711092v3

Phys. Rev. E58 (1998) R5249-5252

Physics

Condensed Matter

Soft Condensed Matter

7 pages LaTeX, 4 Postscript figures; minor changes

Scientific paper

10.1103/PhysRevE.58.R5249

A new method for sequence optimization in protein models is presented. The approach, which has inherited its basic philosophy from recent work by Deutsch and Kurosky [Phys. Rev. Lett. 76, 323 (1996)] by maximizing conditional probabilities rather than minimizing energy functions, is based upon a novel and very efficient multisequence Monte Carlo scheme. By construction, the method ensures that the designed sequences represent good folders thermodynamically. A bootstrap procedure for the sequence space search is devised making very large chains feasible. The algorithm is successfully explored on the two-dimensional HP model with chain lengths N=16, 18 and 32.

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