Influence of chemical shift tolerances on NMR structure calculations using ARIA protocols for assigning NOE data

2005 ◽  
Vol 31 (1) ◽  
pp. 21-34 ◽  
Author(s):  
Michele Fossi ◽  
Jens Linge ◽  
Dirk Labudde ◽  
Dietmar Leitner ◽  
Michael Nilges ◽  
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Chemical Shift ◽  
Nmr Structure ◽  
Structure Calculations

scholarly journals Demystifying fluorine chemical shifts: electronic structure calculations address origins of seemingly anomalous 19F-NMR spectra of fluorohistidine isomers and analogues

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pp. 30606-30612 ◽  
Author(s):  
Chandana Kasireddy ◽  
James G. Bann ◽  
Katie R. Mitchell-Koch
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Electron Density ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Electronic Structure Calculations ◽  
19F Nmr ◽  
19F Nmr Spectra ◽  
Structure Calculations

Understanding localization/delocalization of fluorine electron density is shown to be critical for predicting and interpreting fluorine chemical shift.

Direct Use of Unassigned Resonances in NMR Structure Calculations with Proxy Residues

2006 ◽  
Vol 128 (23) ◽  
pp. 7566-7571 ◽  
Author(s):  
Eiso AB ◽  
David J. R. Pugh ◽  
Robert Kaptein ◽  
Rolf Boelens ◽  
Alexandre M. J. J. Bonvin
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Nmr Structure ◽  
Direct Use ◽  
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scholarly journals A Practical Implicit Membrane Potential for NMR Structure Calculations of Membrane Proteins

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Vol 109 (3) ◽  
pp. 574-585 ◽  
Author(s):  
Ye Tian ◽  
Charles D. Schwieters ◽  
Stanley J. Opella ◽  
Francesca M. Marassi
Keyword(s):  
Membrane Potential ◽  
Membrane Proteins ◽  
Nmr Structure ◽  
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scholarly journals Chemical shift-based methods in NMR structure determination

2018 ◽  
Vol 106-107 ◽  
pp. 1-25 ◽  
Author(s):  
Santrupti Nerli ◽  
Andrew C. McShan ◽  
Nikolaos G. Sgourakis
Keyword(s):  
Chemical Shift ◽  
Structure Determination ◽  
Nmr Structure ◽  
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Combined use of 13C chemical shift and 1H??13C? heteronuclear NOE data in monitoring a protein NMR structure refinement

1995 ◽  
Vol 5 (2) ◽  
Author(s):  
Bernardo Celda ◽  
Clelia Biamonti ◽  
MariaJose Arnau ◽  
Roberto Tejero ◽  
GaetanoT. Montelione
Keyword(s):  
Chemical Shift ◽  
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Nmr Structure ◽  
Combined Use ◽  
13C Chemical Shift ◽  
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Trajectory analysis of NMR structure calculations

1995 ◽  
Vol 5 (4) ◽  
Author(s):  
Daisuke Kohda ◽  
Fuyuhiko Inagaki
Keyword(s):  
Trajectory Analysis ◽  
Nmr Structure ◽  
Structure Calculations
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