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Graph neural network based coarse-grained mapping prediction
The selection of coarse-grained (CG) mapping operators is a critical step for CG molecular dynamics (MD) simulation. It is still an open question about what is optimal for this choice and there is a need for theory. The current state-of-the art method is mapping operators manually selected by expert...
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| Publicado no: | Chem Sci |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society of Chemistry
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8161155/ https://ncbi.nlm.nih.gov/pubmed/34123175 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc02458a |
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