Benchmarking coarse-grained models of organic semiconductors via deep backmapping

The potential of mean force is an effective coarse-grained potential, which is often approximated by pairwise potentials. While the approximated potential reproduces certain distributions of the reference all-atom model with remarkable accuracy, important cross-correlations are typically not capture...

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Detalles Bibliográficos
Autores principales: Stieffenhofer, Marc, Scherer, Christoph, May, Falk, Bereau, Tristan, Andrienko, Denis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9500322/
https://www.ncbi.nlm.nih.gov/pubmed/36157043
http://dx.doi.org/10.3389/fchem.2022.982757

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9500322/
https://www.ncbi.nlm.nih.gov/pubmed/36157043
http://dx.doi.org/10.3389/fchem.2022.982757

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