Protein Structure Refinement and Prediction via NMR Chemical Shifts and Quantum Chemistry

1995 ◽  
Vol 117 (13) ◽  
pp. 3800-3807 ◽  
Author(s):  
Hong-biao Le ◽  
John G. Pearson ◽  
Angel C. de Dios ◽  
Eric Oldfield
Keyword(s):  
Protein Structure ◽  
Quantum Chemistry ◽  
Chemical Shifts ◽  
Structure Refinement ◽  
Nmr Chemical Shifts ◽  
Protein Structure Refinement

scholarly journals Protein structure refinement using a quantum mechanics-based chemical shielding predictor

2017 ◽  
Vol 8 (3) ◽  
pp. 2061-2072 ◽  
Author(s):  
Lars A. Bratholm ◽  
Jan H. Jensen
Keyword(s):  
Quantum Mechanics ◽  
Protein Structure ◽  
Chemical Shift ◽  
Chemical Shifts ◽  
Structure Refinement ◽  
Structural Refinement ◽  
Chemical Shielding ◽  
Protein Backbone ◽  
Protein Structure Refinement ◽  
Comparable Accuracy

We show that a QM-based predictor of a protein backbone and CB chemical shifts is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors (errors in chemical shifts shown in red).

Rapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement

2012 ◽  
Vol 14 (35) ◽  
pp. 12263 ◽  
Author(s):  
Igor Jakovkin ◽  
Marco Klipfel ◽  
Claudia Muhle-Goll ◽  
Anne S. Ulrich ◽  
Burkhard Luy ◽  
...  
Keyword(s):  
Protein Structure ◽  
Chemical Shifts ◽  
Structure Refinement ◽  
Protein Structure Refinement ◽  
Rapid Calculation ◽  
Polarization Theory ◽  
Bond Polarization
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