Efficient Monte Carlo Methods for Cyclic Peptides
classification
⚛️ physics.bio-ph
cond-mat.stat-mechphysics.comp-ph
keywords
carlomonteatomsbiasedcyclicefficientequilibratedpeptides
read the original 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.
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