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DY: Dynamik und Statistische Physik

DY 46: Poster

DY 46.81: Poster

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

Thermodynamics and Folding Kinetics of Coarse-Grained Protein Models — •Anna Kallias, Wolfhard Janke, and Michael Bachmann — Institut für Theoretische Physik, Universität Leipzig

We investigate three-dimensional off-lattice, coarse-grained models for proteins. Different interactions between monomers lead to three different formulations, the AB [1], the GAB and a Gō-like model. Contact maps give information on the structure of ground states, which have been found using the ELP algorithm introduced in Ref. [2]. Secondary structure patterns known from real proteins can be recognised. Parallel tempering Metropolis simulations are used for thermodynamic investigations. For example conformational transitions and free energy landscapes of the different models are compared. The free-energy landscapes are measured as functions of the overlap with the native state using different overlap definitions. The coarse-grained variant of the Gō model is found to behave similarly to its standard all-atom formulation. Folding and unfolding kinetics are investigated including the visualisation of single folding processes as well as measurements of the average folding behaviour, as for example Chevron plots.

[1] F. A. Stillinger and T. Head-Gordon, Phys. Rev. E 52,3, 1995.

[2] U. H. E. Hansmann and L. T. Wille, Phys. Rev. Lett. 88,6, 2002.