Markov State Models for Nonequilibrium Molecular Dynamics

In the last decade, the conformation dynamics approach to molecular dynamics, developed at ZIB more than a decade ago, has achieved a lot of attention in international research with almost a 1000 articles being published on the topic, nowadays mostly called "Markov State Models" (MSM). In MSM building the metastable sets (=main conformations) of a molecular system are identified and used as the macrostates for a Markov Chain that correctly models the long-term kinetics of the molecular system. MSMs have been studied for systems in equilibrium with considerable success but the generalization to nonequilibrium systems is still an open problem. This project aims at developing MSM building for nonequilibrium molecular dynamics.