Monte Carlo Procedure for Protein Design
نویسندگان
چکیده
A 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 different 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 @K. F. Lau and K. A. Dill, Macromolecules 32, 3986 ~1989!# with chain lengths N516, 18, and 32. @S1063-651X~98!50711-8#
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