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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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:Proc Natl Acad Sci U S A
Egile Nagusiak: Bonati, Luigi, Zhang, Yue-Yu, Parrinello, Michele
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: National Academy of Sciences 2019
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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