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Neural networks-based variationally enhanced sampling
Sampling complex free-energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a small number of key collective variables and to introduce a bi...
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| Publicado en: | Proc Natl Acad Sci U S A |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
National Academy of Sciences
2019
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6731643/ https://ncbi.nlm.nih.gov/pubmed/31416918 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1907975116 |
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