Recent progress in conformational analysis
Presenter
January 13, 2009
Keywords:
- Molecular
MSC:
- 74A25
Abstract
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.