Dresden 2017 – scientific programme

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BP: Fachverband Biologische Physik

BP 24: Posters - Protein Structure and Dynamics

BP 24.18: Poster

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

The influence of non-Markovian effects on reaction coordinate quality — •Florian Brünig, Jan Daldrop, and Roland Netz — Freie Universität Berlin, Germany

Defining appropriate low-dimensional reaction coordinates remains a crucial task in molecular-dynamics data analysis. Quantification of reaction-coordinate quality by analyzing transition-path probabilities is a commonly applied method, but it is based on Markovian theory. However, non-Markvian effects, arising from inertia, friction memory or orthogonal degrees of freedom, cannot be neglected in relevant biophysical systems.

We investigate the applicability of this method to non-Markovian processes by two model systems that allow to continuously introduce non-Markovian effects: Langevin dynamics in a two dimensional potential and generalized Langevin dynamics with a friction memory kernel in a doublewell potential. Results are discussed with respect to data obtained from molecular-dynamics simulations.