Efficient Monte Carlo methods for cyclic peptides

Authors
Wu, MG Deem, MW
Citation
Mg. Wu et Mw. Deem, Efficient Monte Carlo methods for cyclic peptides, MOLEC PHYS, 97(4), 1999, pp. 559-580
Citations number
38
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
97
Issue
4
Year of publication
1999
Pages
559 - 580
Database
ISI
SICI code
0026-8976(19990820)97:4<559:EMCMFC>2.0.ZU;2-Q
Abstract
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bia s Monte Carlo. Parallel tempering is shown to be an important ingredient in the construction of an efficient approach.