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

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).

scholarly journals A branch and bound algorithm for protein structure refinement from sparse NMR data sets 1 1Edited by F. Cohen

1999 ◽  
Vol 285 (4) ◽  
pp. 1691-1710 ◽  
Author(s):  
Daron M. Standley ◽  
Volker A. Eyrich ◽  
Anthony K. Felts ◽  
Richard A. Friesner ◽  
Ann E. McDermott
Keyword(s):  
Protein Structure ◽  
Branch And Bound ◽  
Structure Refinement ◽  
Branch And Bound Algorithm ◽  
Data Sets ◽  
Protein Structure Refinement ◽  
Nmr Data
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