Multicanonical study of coarse-grained off-lattice models for folding heteropolymers

Michael Bachmann, Handan Arkın, and Wolfhard Janke

Phys. Rev. E 71, 031906 – Published 17 March 2005

Abstract

We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with two simple effective, coarse-grained off-lattice models to study the influence of specific interactions in the models on conformational transitions of selected sequences with 20 monomers. Another aspect of the investigation was the comparison with the purely hydrophobic homopolymer and the study of general conformational properties induced by the “disorder” in the sequence of a heteropolymer. Furthermore, we applied an optimization algorithm to sequences with up to 55 monomers and compared the global-energy minimum found with lowest-energy states identified within the multicanonical simulation. This was used to find out how reliable the multicanonical method samples the free-energy landscape, in particular for low temperatures.

Received 6 October 2004

DOI:https://doi.org/10.1103/PhysRevE.71.031906

Authors & Affiliations

Michael Bachmann^1,*, Handan Arkın^1,2,†, and Wolfhard Janke^1,‡

¹Institut für Theoretische Physik, Universität Leipzig, Augustusplatz 10/11, D-04109 Leipzig, Germany
²Department of Physics Engineering, Hacettepe University, 06532 Ankara, Turkey

^*Email address: Michael.Bachmann@itp.uni-leipzig.de
^†Email address: Handan.Arkin@itp.uni-leipzig.de
^‡Email address: Wolfhard.Janke@itp.uni-leipzig.de

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Vol. 71, Iss. 3 — March 2005

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