6533b834fe1ef96bd129d80a
RESEARCH PRODUCT
Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition
Fabian KnochThomas Specksubject
State modelQuantitative Biology::Biomolecules010304 chemical physicsMarkov chainStatistical Mechanics (cond-mat.stat-mech)Non-equilibrium thermodynamicsFOS: Physical sciencesState (functional analysis)Folding (DSP implementation)Condensed Matter - Soft Condensed Matter01 natural sciencesCondensed Matter::Soft Condensed MatterMolecular dynamics0103 physical sciencesSoft Condensed Matter (cond-mat.soft)Configuration spaceStatistical physics010306 general physicsShear flowCondensed Matter - Statistical MechanicsMathematicsdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-11-09 |