The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

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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Bibliographic Details
Main Authors: Xiaozhou Li, Marcus A. Neumann, Jacco van de Streek
Format: Article
Language:English
Published: International Union of Crystallography 2017-03-01
Series:IUCrJ
Subjects:
molecular dynamics
density functional theory
crystal structure prediction
NMR crystallography
cocaine free base
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252517001415

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http://scripts.iucr.org/cgi-bin/paper?S2052252517001415

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