Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds

The CombiFF approach is a workflow for the automated refinement of force-field parameters against experimental condensed-phase data, considering entire classes of organic molecules constructed using a fragment library via combinatorial isomer enumeration. One peculiarity of this approach is that it...

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Detalles Bibliográficos
Autores principales: P. Oliveira, Marina, Hünenberger, Philippe H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8386690/
https://www.ncbi.nlm.nih.gov/pubmed/34350931
http://dx.doi.org/10.1039/d1cp02001c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8386690/
https://www.ncbi.nlm.nih.gov/pubmed/34350931
http://dx.doi.org/10.1039/d1cp02001c

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