Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations

[Image: see text] FFLUX, a novel force field based on quantum chemical topology, can perform molecular dynamics simulations with flexible multipole moments that change with geometry. This is enabled by Gaussian process regression machine learning models, which accurately predict atomic energies and...

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Detalles Bibliográficos
Autores principales: Brown, Matthew L., Skelton, Jonathan M., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9969515/
https://www.ncbi.nlm.nih.gov/pubmed/36756842
http://dx.doi.org/10.1021/acs.jpca.2c06566

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9969515/
https://www.ncbi.nlm.nih.gov/pubmed/36756842
http://dx.doi.org/10.1021/acs.jpca.2c06566

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