Machine Learning of Coarse-Grained Molecular Dynamics Force Fields

[Image: see text] Atomistic or ab initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such computationally expensive simulations is the definiti...

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Detalles Bibliográficos
Autores principales: Wang, Jiang, Olsson, Simon, Wehmeyer, Christoph, Pérez, Adrià, Charron, Nicholas E., de Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6535777/
https://www.ncbi.nlm.nih.gov/pubmed/31139712
http://dx.doi.org/10.1021/acscentsci.8b00913

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6535777/
https://www.ncbi.nlm.nih.gov/pubmed/31139712
http://dx.doi.org/10.1021/acscentsci.8b00913

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