Repository: Freie Universität Berlin, Math Department

Girsanov reweighting for metadynamics simulations

Donati, Luca and Keller, Bettina G. (2018) Girsanov reweighting for metadynamics simulations. J. Chem. Phys. 149, 149 . pp. 1-16.

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ABSTRACT Metadynamics is a computational method to explore the phase space of a molecular system. Gaussian functions are added along relevant coordinates on the fly during a molecular-dynamics simulation to force the system to escape from minima in the potential energy function. The dynamics in the resulting trajectory are however unphysical and cannot be used directly to estimate dynamical properties of the system. Girsanov reweighting is a recent method used to construct the Markov State Model (MSM) of a system subjected to an external perturbation. With the combination of these two techniques—metadynamics/Girsanov-reweighting—the unphysical dynamics in a metadynamics simulation can be reweighted to obtain the MSM of the unbiased system. We demonstrate the method on a one-dimensional diffusion process, alanine dipeptide, and the hexapeptide Val-Gly-Val-Ala-Pro-Gly (VGVAPG). The results are in excellent agreement with the MSMs obtained from direct unbiased simulations of these systems. We also apply metadynamics/Girsanov-reweighting to a β-hairpin peptide, whose dynamics is too slow to efficiently explore its phase space by direct simulation.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
ID Code:2727
Deposited By: Monika Drueck
Deposited On:15 Feb 2022 16:46
Last Modified:15 Feb 2022 16:46

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