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Journal of Chemical Theory and Computation
Article . 2025 . Peer-reviewed
License: CC BY
Data sources: Crossref
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https://dx.doi.org/10.48550/ar...
Article . 2024
License: CC BY
Data sources: Datacite
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Kinetically Consistent Coarse Graining Using Kernel-Based Extended Dynamic Mode Decomposition

Authors: Vahid Nateghi; Feliks Nüske;

Kinetically Consistent Coarse Graining Using Kernel-Based Extended Dynamic Mode Decomposition

Abstract

In this paper, we show how kernel-based models for the Koopman generator -- the gEDMD method -- can be used to identify coarse-grained dynamics on reduced variables, which retain the slowest transition timescales of the original dynamics. The centerpiece of this study is a learning method to identify an effective diffusion in coarse-grained space, which is similar in spirit to the force matching method. By leveraging the gEDMD model for the Koopman generator, the kinetic accuracy of the CG model can be evaluated. By combining this method with a suitable learning method for the effective free energy, such as force matching, a complete model for the effective dynamics can be inferred. Using a two-dimensional model system and molecular dynamics simulation data of alanine dipeptide and the Chignolin mini-protein, we demonstrate that the proposed method successfully and robustly recovers the essential kinetic and also thermodynamic properties of the full model. The parameters of the method can be determined using standard model validation techniques.

Keywords

FOS: Mathematics, FOS: Physical sciences, Dynamical Systems (math.DS), Mathematics - Dynamical Systems, Computational Physics (physics.comp-ph), Physics - Computational Physics

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green