Generalized ensemble computer simulations for structure formation of semiflexible polymers

Abstract

Over the last two decades generalized ensemble Monte Carlo computer simulation studies employing multicanonical, Wang–Landau, or replica-exchange methods have proven to be a strong numerical tool for investigations of the statistical physics of polymer chains.

After a discussion of the theoretical background of these approaches, their power will be demonstrated in two applications to coarse-grained models of semiflexible polymers, which show a rich variety of structural motifs such as hairpins, knots and twisted bundles.