Dresden 2017 – scientific programme

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BP: Fachverband Biologische Physik

BP 19: Posters - Computational Biophysics

BP 19.10: Poster

Tuesday, March 21, 2017, 14:00–16:00, P1A

Cycle-based non-equilibrium Markov state modeling for periodic driving — •Fabian Knoch and Thomas Speck — Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099 Mainz, Germany

A major current challenge in statistical mechanics poses the systematic construction of coarse-grained Markov State Models [1] that are dynamically consistent, and, moreover, might be used for systems driven out of thermal equilibrium. We previously introduced a novel prescription that extends the Markov state modeling approach to systems with dynamicas breaking detailed-balance [2,3]. Here, we show that our approach also holds for systems driven by a time-dependent periodic protocol. In partiucular, we apply the methodology to alanine dipeptide exposed to an oscillating electric field. Markov state modeling allows us to examine how the frequency of the external field influences the long term dynamics without conducting new simulations.

[1] Prinz, J.-H., Wu, H., Sarich, M., Keller, B., Senne, M., Held, M., Chodera, J. D., Schütte, C. and Noé, F. Markov models of molecular kinetics: Generation and validation. JCP 134(17), 2011

[2] Knoch, F. and Speck, T. Cycle representatives for the coarse-graining of systems driven into a non-equilibrium steady state. New Journal of Physics 17(11), 2015

[3] Knoch, F. and Speck, T. Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition. arXiv:1611.02990, 2016