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arXiv · 1611.02990

Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition

Fabian Knoch·Thomas Speck
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Abstract

We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a non-equilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding/unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding/unfolding proceeds through the same narrow region of configuration space but along different cycles.

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Fabian Knoch, Thomas Speck. 2016-11-09. Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition. https://doi.org/10.1103/physreve.95.012503

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