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Multiscale Enhanced Sampling Using Machine Learning
Multiscale enhanced sampling (MSES) allows for an enhanced sampling of all-atom protein structures by coupling with the accelerated dynamics of the associated coarse-grained (CG) model. In this paper, we propose an MSES extension to replace the CG model with the dynamics on the reduced subspace gene...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8540671/ https://www.ncbi.nlm.nih.gov/pubmed/34685447 http://dx.doi.org/10.3390/life11101076 |