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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...
Tallennettuna:
| Julkaisussa: | IUCrJ |
|---|---|
| Päätekijät: | , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
International Union of Crystallography
2017
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5330528/ https://ncbi.nlm.nih.gov/pubmed/28250956 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S2052252517001415 |
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