TITANIA: Model-Free Interpretation of Residual Dipolar Couplings in the Context of Organic Compounds

• DOI: 10.1021/acs.joc.1c01926
• Publication Date: 2021-10-22T21:38:40Z
• Authors: Felix A. Roth; Volker Schmidts; Christina M. Thiele
• Keywords: Titanium; Magnetic Resonance Spectroscopy; Molecular Conformation; Organic Chemicals; Nuclear Magnetic Resonance, Biomolecular; 01 natural sciences; 0104 chemical sciences

The direct use of RDCs as restraint to construct structures based on RDCs is proposed for organic compounds. It uses the vector and dynamics information available in multi alignment data sets directly for the joint determination of conformation and configuration of organic compounds. We show that employing these data even a flat or random start structure converges into the correctly configured structure when employing multiple alignment data sets in our iterative procedure.