Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints
Author:
Affiliation:
1. Institute of Organic Chemistry and Institute for Biological Interfaces 4 – Magnetic Resonance
2. Karlsruhe Institute of Technology (KIT)
3. 76131 Karlsruhe
4. Germany
Abstract
The use of tensorial orientational constraints for NMR-derived residual dipolar couplings (RDCs) in molecular dynamics simulations brings detailed structural models of flexible molecules in solution in reach.
Funder
Karlsruher Institut für Technologie
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC01084J
Reference115 articles.
1. Computer‐Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings
2. Unequivocal determination of complex molecular structures using anisotropic NMR measurements
3. Residual dipolar couplings as a tool in determining the structure of organic molecules
4. B. Böttcher and C. M.Thiele , in eMagRes , John Wiley & Sons, Ltd , 1st edn, 2007 , 10.1002/9780470034590.emrstm1194
5. R. R. Gil , C.Griesinger , A.Navarro-Vázquez and H.Sun , in Structure Elucidation in Organic Chemistry , Wiley-VCH Verlag GmbH & Co. KGaA , 2015 , pp. 279–324 , 10.1002/9783527664610.ch8
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