Berlin 2008 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 26: Posters II

BP 26.5: Poster

Donnerstag, 28. Februar 2008, 17:00–19:30, Poster A

Kinetic clustering analysis of protein (un)folding trajectories from molecular dynamics simulation — •Lothar Reich and Thomas R. Weikl — Max-Planck-Institute of Colloids and Surfaces, Wissenschaftspark Golm, 14424

Small fast-folding proteins reach their folded state within microseconds. In the past years, the folding dynamics of these proteins has become accessible by molecular dynamics (MD) simulations. Central questions are: Which partially folded or metastable states dominate the folding/unfolding process, and can we describe the folding/unfolding process on a network of such states? We have performed extensive MD simulations of the Pin WW Domain, a fast-folding three-stranded beta-sheet protein, and have analyzed the folding/unfolding trajectories with a novel kinetic clustering method, the Perron-Cluster-Cluster analysis (PCCA). Our analysis reveals a complex network of metastable states.