Multidimensional Langevin Modeling of Nonoverdamped Dynamics

Norbert Schaudinnus, Björn Bastian, Rainer Hegger, and Gerhard Stock
Phys. Rev. Lett. 115, 050602 – Published 30 July 2015

Abstract

Based on a given time series, data-driven Langevin modeling aims to construct a low-dimensional dynamical model of the underlying system. When dealing with physical data as provided by, e.g., all-atom molecular dynamics simulations, effects due to small damping may be important to correctly describe the statistics (e.g., the energy landscape) and the dynamics (e.g., transition times). To include these effects in a dynamical model, an algorithm that propagates a second-order Langevin scheme is derived, which facilitates the treatment of multidimensional data. Adopting extensive molecular dynamics simulations of a peptide helix, a five-dimensional model is constructed that successfully forecasts the complex structural dynamics of the system. Neglect of small damping effects, on the other hand, is shown to lead to significant errors and inconsistencies.

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  • Received 30 March 2015

DOI:https://doi.org/10.1103/PhysRevLett.115.050602

© 2015 American Physical Society

Authors & Affiliations

Norbert Schaudinnus1, Björn Bastian1, Rainer Hegger2, and Gerhard Stock1,*

  • 1Biomolecular Dynamics, Institute of Physics, Albert Ludwigs University, 79104 Freiburg, Germany
  • 2Institute of Physical and Theoretical Chemistry, Goethe University, 60438 Frankfurt, Germany

  • *stock@physik.uni-freiburg.de

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Vol. 115, Iss. 5 — 31 July 2015

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