scholarly journals TITANIA: Model Free Interpretation of Residual Dipolar Couplings in the context of Organic Compounds

2021 ◽  
Author(s):  
Felix Roth ◽  
Volker Schmidts ◽  
Christina Thiele
Keyword(s):  
Organic Compounds ◽  
Iterative Procedure ◽  
Residual Dipolar Couplings ◽  
Multiple Alignment ◽  
Dipolar Couplings ◽  
Data Sets ◽  
Joint Determination ◽  
Model Free ◽  
Direct Use

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. <br>

scholarly journals TITANIA: Model Free Interpretation of Residual Dipolar Couplings in the context of Organic Compounds

2021 ◽  
Author(s):  
Felix Roth ◽  
Volker Schmidts ◽  
Christina Thiele
Keyword(s):  
Organic Compounds ◽  
Iterative Procedure ◽  
Residual Dipolar Couplings ◽  
Multiple Alignment ◽  
Dipolar Couplings ◽  
Data Sets ◽  
Joint Determination ◽  
Model Free ◽  
Direct Use

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. <br>

scholarly journals Incomplete Data Sets in the Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds

2021 ◽  
Author(s):  
Felix Roth ◽  
Volker Schmidts ◽  
Jan Rettig ◽  
Christina Thiele
Keyword(s):  
Organic Compounds ◽  
Residual Dipolar Couplings ◽  
De Novo ◽  
Structure Refinement ◽  
Dipolar Couplings ◽  
Data Sets ◽  
Relative Configuration ◽  
Structure And Dynamics ◽  
Model Free ◽  
Relative Arrangement

Residual dipolar couplings (RDCs) contain information on the relative arrangement and dynamics of internuclear spin vectors in chemical compounds. The recently introduced software TITANIA implements the MFA and extracts structure and dynamics parameters directly from experimental RDCs to facilitate <i>de novo</i> structure refinement for small organic compounds. Herein, we focus on the challenges faced with experimentally inaccessible data often encountered for small organic compounds leading to voids in the RDC matrix and the concomitant effects on the structure refinement. It is shown that RDC data sets obtained experimentally from currently available alignment media and measurement methods are of sufficient quality to allow relative configuration determination even when the relative configuration of the analyte is completely unknown.<br>

scholarly journals Incomplete Data Sets in the Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds

2021 ◽  
Author(s):  
Felix Roth ◽  
Volker Schmidts ◽  
Jan Rettig ◽  
Christina Thiele
Keyword(s):  
Organic Compounds ◽  
Residual Dipolar Couplings ◽  
De Novo ◽  
Structure Refinement ◽  
Dipolar Couplings ◽  
Data Sets ◽  
Relative Configuration ◽  
Structure And Dynamics ◽  
Model Free ◽  
Relative Arrangement

Residual dipolar couplings (RDCs) contain information on the relative arrangement and dynamics of internuclear spin vectors in chemical compounds. The recently introduced software TITANIA implements the MFA and extracts structure and dynamics parameters directly from experimental RDCs to facilitate <i>de novo</i> structure refinement for small organic compounds. Herein, we focus on the challenges faced with experimentally inaccessible data often encountered for small organic compounds leading to voids in the RDC matrix and the concomitant effects on the structure refinement. It is shown that RDC data sets obtained experimentally from currently available alignment media and measurement methods are of sufficient quality to allow relative configuration determination even when the relative configuration of the analyte is completely unknown.<br>

Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds

2021 ◽  
Author(s):  
Felix A Roth ◽  
Volker Schmidts ◽  
Jan Rettig ◽  
Christina M. Thiele
Keyword(s):  
Organic Compounds ◽  
Residual Dipolar Couplings ◽  
Chemical Compounds ◽  
Dipolar Couplings ◽  
Model Free ◽  
Relative Arrangement

Residual dipolar couplings (RDCs) contain information on the relative arrangement and dynamics of internuclear spin vectors in chemical compounds. Classically, RDC data is analyzed by fitting to structure models, while...

A Novel Method for the Determination of Stereochemistry in Six-Membered Chairlike Rings Using Residual Dipolar Couplings

2003 ◽  
Vol 68 (5) ◽  
pp. 1786-1795 ◽  
Author(s):  
Jiangli Yan ◽  
Allen D. Kline ◽  
Huaping Mo ◽  
Michael J. Shapiro ◽  
Edward R. Zartler
Keyword(s):  
Residual Dipolar Couplings ◽  
Dipolar Couplings ◽  
Novel Method

Determination of the Relative Configuration of β-Amino Acid Esters Based on Residual Dipolar Couplings

2015 ◽  
Vol 2015 (31) ◽  
pp. 6801-6805 ◽  
Author(s):  
Thomas Niklas ◽  
Christian Steinmetzger ◽  
Weiping Liu ◽  
Daniel Zell ◽  
Dietmar Stalke ◽  
...  
Keyword(s):  
Amino Acid ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings ◽  
Amino Acid Esters ◽  
Relative Configuration ◽  
Acid Esters

scholarly journals Determination of the Structures of Symmetric Protein Oligomers from NMR Chemical Shifts and Residual Dipolar Couplings

2011 ◽  
Vol 133 (16) ◽  
pp. 6288-6298 ◽  
Author(s):  
Nikolaos G. Sgourakis ◽  
Oliver F. Lange ◽  
Frank DiMaio ◽  
Ingemar André ◽  
Nicholas C. Fitzkee ◽  
...  
Keyword(s):  
Residual Dipolar Couplings ◽  
Chemical Shifts ◽  
Dipolar Couplings ◽  
Nmr Chemical Shifts

scholarly journals Determination of the Absolute Configuration of 19-OH-(-)-Eburnamonine Using a Combination of Residual Dipolar Couplings, DFT Chemical Shift Predictions, and Chiroptics

2012 ◽  
Vol 7 (6) ◽  
pp. 1934578X1200700 ◽  
Author(s):  
Pablo Trigo-Mouriño ◽  
Roxana Sifuentes ◽  
Armando Navarro-Vázquez ◽  
Chakicherla Gayathri ◽  
Helena Maruenda ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Absolute Configuration ◽  
Residual Dipolar Couplings ◽  
Indole Alkaloid ◽  
Dipolar Couplings ◽  
The Absolute ◽  
Natural Derivative ◽  
High Level ◽  
Configuration And Conformation

19-OH-(-)-eburnamonine 1 is a new indole alkaloid isolated from Bonafusia macrocalyx. A natural derivative from (-)-eburnamonine for which absolute configuration and conformation has been determined by making use of residual dipolar couplings enhanced NMR, circular dichroism spectra and high-level computations.

Residual Dipolar Couplings in Structure Determination of Biomolecules

ChemInform ◽  
2004 ◽  
Vol 35 (45) ◽  
Author(s):  
J. H. Prestegard ◽  
C. M. Bougault ◽  
A. I. Kishore
Keyword(s):  
Structure Determination ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings

One-Shot Determination of Residual Dipolar Couplings: Application to the Structural Discrimination of Small Molecules Containing Multiple Stereocenters

2016 ◽  
Vol 81 (22) ◽  
pp. 11126-11131 ◽  
Author(s):  
Laura Castañar ◽  
Manuela Garcia ◽  
Erich Hellemann ◽  
Pau Nolis ◽  
Roberto R. Gil ◽  
...  
Keyword(s):  
Small Molecules ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings
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