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Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
[Image: see text] Enhanced sampling methods are indispensable in computational chemistry and physics, where atomistic simulations cannot exhaustively sample the high-dimensional configuration space of dynamical systems due to the sampling problem. A class of such enhanced sampling methods works by i...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753586/ https://www.ncbi.nlm.nih.gov/pubmed/36367826 http://dx.doi.org/10.1021/acs.jctc.2c00873 |