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Machine learning of correlated dihedral potentials for atomistic molecular force fields

Computer simulation increasingly complements experimental efforts to describe nanoscale structure formation. Molecular mechanics simulations and related computational methods fundamentally rely on the accuracy of classical atomistic force fields for the evaluation of inter- and intramolecular energi...

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Detalles Bibliográficos
Autores principales:	Friederich, Pascal, Konrad, Manuel, Strunk, Timo, Wenzel, Wolfgang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5803249/ https://www.ncbi.nlm.nih.gov/pubmed/29416116 http://dx.doi.org/10.1038/s41598-018-21070-0

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