Efficient Monte Carlo Methods for Cyclic Peptides

Details Efficient Monte Carlo Methods for Cyclic Peptides Efficient Monte Carlo Methods for Cyclic Peptides

1998-10-15

arxiv.org/abs/physics/9810029v3

Physics

Biological Physics

LaTeX source, 10 EPS figures, to appear in Molecular Physics

Scientific paper

10.1080/002689799163659

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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