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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...

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Detalles Bibliográficos
Autores principales: Rydzewski, Jakub, Chen, Ming, Ghosh, Tushar K., Valsson, Omar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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