Dresden 2006 – wissenschaftliches Programm

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DY: Dynamik und Statistische Physik

DY 46: Poster

DY 46.77: Poster

Donnerstag, 30. März 2006, 16:00–18:00, P1

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

Applying multicanonical simulations we investigated off-lattice heteropolymers by using versions of the AB model [1,2], being off-lattice models for heteropolymers. The heteropolymers consist of hydrophobic (A) and hydrophilic (B) monomers. Their energy is obtained from specific Lennard-Jones potentials between nonbonded pairs of these monomers in addition to the chain’s bending and torsional energy. In particular, AA contacts are favored to allow the formation of a hydrophobic core. Beside the investigation of the heteropolymer’s thermodynamical quantities like heat capacity and radius of gyration we study the folding channels in the free-energy landscape by comparing the equilibrium conformations with the folded state in terms of a structural overlap parameter [3]. The investigations of the state-space shapes show a great variety according to different monomer sequences.
[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, Phys. Rev. E 71, 31906 (2005).