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The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine
Motional averaging has been proven to be significant in predicting the chemical shifts in ab initio solid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5330528/ https://www.ncbi.nlm.nih.gov/pubmed/28250956 http://dx.doi.org/10.1107/S2052252517001415 |