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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2022
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| Materias: | |
| 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 |