Tools
Thursday, 13th October, 2011, 11:00-12:00
Markov models of molecular conformation dynamics: Computing rare events in biomolecules
The simulation of conformational dynamics, inclucing protein folding, aggregation and conformational switching, is one of the main challenges of the molecular sciences. Unfortunately, these processes are rare events such that single long molecular dynamics simulations often fail to sample them. One way out is to distribute many short simulation trajectories onto independent processors, which are then combined into a single Markov model of the conformation dynamics. It can be shown that Markov models can successfully predict slow kinetics even when they are constructed from short trajectories, thus bridging the gap from short simulations to long timescales. Here, I will show how Markov models and related ideas are useful to understand the kinetics of protein folding and the conformational dynamics of the polymeric protein Dynamin.
Speaker: Dr. Frank Noé -Computational Molecular Biology (CMB) - Freie Universität Berlin, Germany
Room Seminar Room “Xipre” 173.06 (PRBB – 1st Floor)
