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  • Title: Method for sampling compact configurations for semistiff polymers.
    Author: Siretskiy A, Elvingson C, Vorontsov-Velyaminov P, Khan MO.
    Journal: Phys Rev E Stat Nonlin Soft Matter Phys; 2011 Jul; 84(1 Pt 2):016702. PubMed ID: 21867338.
    Abstract:
    The sampling of compact configurations is crucial when investigating structural properties of semistiff polymers, like proteins and DNA, using Monte Carlo methods. A sampling scheme for a continuous model based on configuration biasing is introduced, tested, and compared with conventional methods. The proposed configuration biased Monte Carlo method, used together with the Wang-Landau sampling scheme, enables us to obtain any thermodynamic property within the statistical ensemble in use. Using the proposed method, it is possible to collect statistical data of interest for a wide range of compactions (from stretched up to several toroid loops) in a single computer experiment. A second-order-like stretched-toroid phase transition is observed for a semistiff polymer, and the critical temperature is estimated.
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