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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2018
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| Materias: | |
| 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 |