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...

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Detalhes bibliográficos

Principais autores:	Xiaozhou Li, Marcus A. Neumann, Jacco van de Streek
Formato:	Artigo
Idioma:	Inglês
Publicado em:	International Union of Crystallography 2017-03-01
coleção:	IUCrJ
Assuntos:	molecular dynamics density functional theory crystal structure prediction NMR crystallography cocaine free base
Acesso em linha:	http://scripts.iucr.org/cgi-bin/paper?S2052252517001415
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