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 coarse grained into a discrete transition network and an appropriate Markov State Model is constructed.
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.
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