화학공학소재연구정보센터
Chemical Physics Letters, Vol.504, No.1-3, 7-12, 2011
An efficient method for analyzing conformational properties of a polymer in solvent
We propose an efficient method for investigating conformational properties of a polymer in solvent. The method is a combination of a Monte Carlo (MC) simulation applied to the polymer alone and a statistical-thermodynamic approach for incorporating solvent effects. To illustrate it, we analyze conformations of a simple polymer chain stabilized in a hard-sphere solvent. The generation of polymer conformations is performed using the self-avoiding random walk on a cubic lattice. We argue that by introducing the generalized-ensemble techniques to the MC simulation part, the method can be applied to studies on protein conformations in aqueous solution under any thermodynamic condition. (C) 2011 Elsevier B. V. All rights reserved.