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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Published in:Molecular physics 1999-08, Vol.97 (4), p.559-580
Main Authors: WU, MINGHONG G., DEEM, MICHAEL W.
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Language:English
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description 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.
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title Efficient Monte Carlo methods for cyclic peptides
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