Efficient Monte Carlo Methods for Cyclic Peptides

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 bias Monte Carlo. Parallel tempering is shown to be an important ingredient in the construction of an efficient approach.Comment: LaTeX source, 10 EPS figures, to appear in Molecular Physic