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Coarse-Grained Modeling Using Neural Networks Trained on Structural Data

[Image: see text] We propose a method of bottom-up coarse-graining, in which interactions within a coarse-grained model are determined by an artificial neural network trained on structural data obtained from multiple atomistic simulations. The method uses ideas of the inverse Monte Carlo approach, r...

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Detalles Bibliográficos
Autores principales: Ivanov, Mikhail, Posysoev, Maksim, Lyubartsev, Alexander P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569054/
https://www.ncbi.nlm.nih.gov/pubmed/37712507
http://dx.doi.org/10.1021/acs.jctc.3c00516

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