Globule transitions of a single homopolymer: A Wang-Landau Monte Carlo study

Parsons D;
2006-01-01

Abstract

The temperature-independent Wang-Landau Monte Carlo approach is implemented for an off-lattice model of flexible homopolymers and applied to the coil-globule and solidification transitions based on chain sizes up to N=300. An intermediate transformation from low-density liquid globule to high-density liquid globule is suggested. A scheme for identifying polymer structures representative of particular temperatures in the course of the simulation is presented and applied to illustrate intermediate states in the coil-globule transition. Transition temperatures are calculated and used to obtain a theta point of at least Theta=1.96, distinctly higher than the solid-liquid transition temperature T-M=1.26.
2006
density-of-states; finite chain-length; random-walk; simulation; algorithm; macromolecules; proteins; models
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