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Data-driven molecular modeling with the generalized Langevin equation

The complexity of molecular dynamics simulations necessitates dimension reduction and coarse-graining techniques to enable tractable computation. The generalized Langevin equation (GLE) describes coarse-grained dynamics in reduced dimensions. In spite of playing a crucial role in non-equilibrium dyn...

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Bibliografiske detaljer
Udgivet i:J Comput Phys
Main Authors: Grogan, Francesca, Lei, Huan, Li, Xiantao, Baker, Nathan A.
Format: Artigo
Sprog:Inglês
Udgivet: 2020
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7494205/
https://ncbi.nlm.nih.gov/pubmed/32952214
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jcp.2020.109633
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