Efficient Monte Carlo methods for cyclic peptides

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 bias Monte Carlo. Parallel tempering is shown to be an important ingredient in...

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Bibliographic Details
Published in:Molecular physics 1999-08, Vol.97 (4), p.559-580
Main Authors: WU, MINGHONG G., DEEM, MICHAEL W.
Format: Article
Language:English
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Summary: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 bias Monte Carlo. Parallel tempering is shown to be an important ingredient in the construction of an efficient approach.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268979909482855