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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...
Gorde:
| Argitaratua izan da: | Proc Natl Acad Sci U S A |
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| Egile Nagusiak: | , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
National Academy of Sciences
2019
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| Gaiak: | |
| Sarrera elektronikoa: | 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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