Recent progress in conformational analysis

Tuesday, January 13, 2009 - 5:10pm - 5:40pm
EE/CS 3-180
Marcus Weber (Konrad-Zuse-Zentrum für Informationstechnik (ZIB))
Conformation dynamics aims at an identification of dynamically metastable subsets of the position space of molecular systems.
A time-discretized molecular simulation of such a system leads to a Markov operator. A space discretization of this operator leads to a
stochastic transition matrix. In the talk, a cluster algorithm is presented which identifies metastable subsets of the position space by
a spectral analysis of the transition matrix. This analysis was originally valid for reversible Markov chains, but can be extended to the
non-reversible case.
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