scholarly journals Application of residual dipolar couplings in organic compounds

2004 ◽  
Vol 43 (1) ◽  
pp. 53-64 ◽  
Author(s):  
Jiangli Yan ◽  
Edward R. Zartler
Keyword(s):  
Organic Compounds ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings

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...

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 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>

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
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