title: Nonequilibrium Markov state modeling of the globule-stretch transition.
abstract: We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a nonequilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding and unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding and unfolding proceeds through the same narrow region of configuration space but along different cycles.
authors.affiliation: Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7-9, 55128 Mainz, Germany.
authors.forename: Fabian
authors.initials: F
authors.lastname: Knoch
authors.affiliation: Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7-9, 55128 Mainz, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Speck