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- Title
MSpin-RDC. A program for the use of residual dipolar couplings for structure elucidation of small molecules.
- Authors
Navarro-Vázquez, Armando
- Abstract
We developed a new program, MSpin-RDC for the analysis of residual dipolar coupling data. This software, specially designed for small molecule analysis, can directly read many molecular-modeling and popular chemistry file formats and accept RDC values as a simple free-format table. Alignment tensor can then be computed by singular value decomposition, as well as predicted using inertia and gyration tensor-based methodologies. Trial structures are then ranked according to their Cornilescu's quality factor ( Q) values. Analysis of multiconformational problems and fitting of RDC data to relative populations can be accomplished using the single-tensor approximation. Copyright © 2012 John Wiley & Sons, Ltd.
- Publication
Magnetic Resonance in Chemistry, 2012, Vol 50, pS73
- ISSN
0749-1581
- Publication type
Article
- DOI
10.1002/mrc.3905