Rare event statistics in molecular dynamics

Tuesday, January 13, 2009 - 4:30pm - 5:00pm
EE/CS 3-180
Christof Schütte (Freie Universität Berlin)
The efficient determination of reliable rare event statistics is one of the grand challenges in molecular dynamics. For example, direct accurate computation of folding rates requires very long simulations, in many cases infeasibly long ones. The question of how the exploration of such transition statistics can be sped up has attracted much attention recently. The talk will
present some new approaches to this problem. In these approaches the energy landscape of
a molecular system is appropriately coarse grained into a discrete transition network. Simultaneously, the associated transition rates are computed from parallel molecular dynamics simulations until accuracy requirements are met.
Total simulation lengths will be shown to be much shorter than those required by direct simulation approaches.
MSC Code: