Coupling constants again: Experimental restraints in structure refinement

Mierke, Dale F., Huber, Thomas and Kessler, Horst (1994) Coupling constants again: Experimental restraints in structure refinement. Journal of Computer-Aided Molecular Design, 8 1: 29-40. doi:10.1007/BF00124347


Author Mierke, Dale F.
Huber, Thomas
Kessler, Horst
Title Coupling constants again: Experimental restraints in structure refinement
Journal name Journal of Computer-Aided Molecular Design   Check publisher's open access policy
ISSN 0920-654X
Publication date 1994-02
Sub-type Article (original research)
DOI 10.1007/BF00124347
Volume 8
Issue 1
Start page 29
End page 40
Total pages 12
Place of publication Leiden, The Netherlands
Publisher Kluwer
Language eng
Subject 030402 Biomolecular Modelling and Design
030505 Physical Organic Chemistry
030606 Structural Chemistry and Spectroscopy
Abstract Utilization of coupling constants as restraints in computational structure refinement is reviewed. In addition, we address the effect of conformational averaging and examine different approaches to apply the restraints when the experimental observable is obviously a result of averaging. Here, two different computational methods are compared. The simulation of a single structure with time-dependent restraints produces results very similar to those obtained with the calculation of numerous copies of the molecule (an ensemble of structures) and ensemble averaging. The advantages and disadvantages of the two methods are illustrated with simulations of cyclosporin A, for which 117 NOEs and 62 homo- and heteronuclear coupling constants have been measured. © 1994 ESCOM Science Publishers B.V.
Keyword Structure refinement
Coupling constant restraints
Time-dependent restraints
Ensemble averages
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
 
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