Berlin 2005 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 29: POSTER: Polymer physics

CPP 29.36: Poster

Dienstag, 8. März 2005, 16:30–18:30, Poster TU D

Folding Channels in Coarse-Grained Heteropolymer Models — •Stefan Schnabel, Michael Bachmann, and Wolfhard Janke — Institut für Theoretische Physik, Universität Leipzig, Augustusplatz 10/11, 04109 Leipzig, Germany

We investigated versions of the AB model [1,2], being off-lattice models for heteropolymers, with multicanonical simulations. The heteropolymers consist of hydrophobic (A) and hydrophilic (B) monomers. Nonbonded pairs of these monomers interact via specific Lennard-Jones potentials. In particular, AA contacts are favored to force the formation of a hydrophobic core. We study the complexity of the free energy landscape by comparing the equilibrium conformations with the folded state in terms of a structural overlap parameter [3]. This parameter is expected to act as a suitable system parameter allowing the identification of conformational transitions and can be used to identify folding channels of these heteropolymers.

[1] F. H. Stillinger, T. Head-Gordon, and C. L. Hirshfeld, Phys. Rev. E 48, 1469 (1993).

[2] A. Irbäck, C. Peterson, F. Potthast, and O. Sommelius, J. Chem. Phys. 107, 273 (1997).

[3] M. Bachmann, H. Arkin, and W. Janke, preprint (2004).