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End-to-end differentiable construction of molecular mechanics force fields

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations....

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Detalles Bibliográficos
Autores principales:	Wang, Yuanqing, Fass, Josh, Kaminow, Benjamin, Herr, John E., Rufa, Dominic, Zhang, Ivy, Pulido, Iván, Henry, Mike, Bruce Macdonald, Hannah E., Takaba, Kenichiro, Chodera, John D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9600499/ https://www.ncbi.nlm.nih.gov/pubmed/36349096 http://dx.doi.org/10.1039/d2sc02739a

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