scholarly journals Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

PLoS ONE ◽  
2013 ◽  
Vol 8 (12) ◽  
pp. e84123 ◽  
Author(s):  
Anders S. Christensen ◽  
Troels E. Linnet ◽  
Mikael Borg ◽  
Wouter Boomsma ◽  
Kresten Lindorff-Larsen ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Protein Structure ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Structure Validation ◽  
Protein Structure Validation ◽  
Proton Chemical Shifts

Protein Structure Validation Using Side-Chain Chemical Shifts

2012 ◽  
Vol 116 (16) ◽  
pp. 4754-4759 ◽  
Author(s):  
Aleksandr B. Sahakyan ◽  
Andrea Cavalli ◽  
Wim F. Vranken ◽  
Michele Vendruscolo
Keyword(s):  
Protein Structure ◽  
Chemical Shifts ◽  
Side Chain ◽  
Structure Validation ◽  
Protein Structure Validation

Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts

2011 ◽  
Vol 7 (7) ◽  
pp. 2078-2084 ◽  
Author(s):  
Anders S. Christensen ◽  
Stephan P. A. Sauer ◽  
Jan H. Jensen
Keyword(s):  
Ring Current ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Benchmark Study ◽  
Proton Chemical Shifts

scholarly journals Supplementary material to "Anomalous Amide Proton Chemical Shifts as Signatures of Hydrogen Bonding to Aromatic Sidechains"

2021 ◽  
Author(s):  
Kumaran Baskaran ◽  
Colin W. Wilburn ◽  
Jonathan R. Wedell ◽  
Leonardus M. I. Koharudin ◽  
Eldon L. Ulrich ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Supplementary Material ◽  
Proton Chemical Shifts

scholarly journals Protein structure validation using a semi-empirical method

2012 ◽  
Vol 8 (20) ◽  
pp. 984-987 ◽  
Author(s):  
Tapobrata Lahiri ◽  
◽  
Kalpana Singh ◽  
Manoj Kumar Pal ◽  
Gaurav Verma
Keyword(s):  
Protein Structure ◽  
Empirical Method ◽  
Structure Validation ◽  
Semi Empirical ◽  
Protein Structure Validation

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).

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