scholarly journals Quantum-mechanics-derived 13C  chemical shift server (CheShift) for protein structure validation

2009 ◽  
Vol 106 (40) ◽  
pp. 16972-16977 ◽  
Author(s):  
J. A. Vila ◽  
Y. A. Arnautova ◽  
O. A. Martin ◽  
H. A. Scheraga
Keyword(s):  
Quantum Mechanics ◽  
Protein Structure ◽  
Chemical Shift ◽  
Structure Validation ◽  
13C Chemical Shift ◽  
Protein Structure Validation

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

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).

scholarly journals Protein structure validation by generalized linear model root-mean-square deviation prediction

2012 ◽  
Vol 21 (2) ◽  
pp. 229-238 ◽  
Author(s):  
Anurag Bagaria ◽  
Victor Jaravine ◽  
Yuanpeng J. Huang ◽  
Gaetano T. Montelione ◽  
Peter Güntert
Keyword(s):  
Protein Structure ◽  
Linear Model ◽  
Root Mean Square ◽  
Root Mean Square Deviation ◽  
Generalized Linear Model ◽  
Mean Square ◽  
Mean Square Deviation ◽  
Structure Validation ◽  
Protein Structure Validation

scholarly journals Protein Structure Validation and Identification from Unassigned Residual Dipolar Coupling Data Using 2D-PDPA

Molecules ◽  
2013 ◽  
Vol 18 (9) ◽  
pp. 10162-10188 ◽  
Author(s):  
Arjang Fahim ◽  
Rishi Mukhopadhyay ◽  
Ryan Yandle ◽  
James Prestegard ◽  
Homayoun Valafar
Keyword(s):  
Protein Structure ◽  
Dipolar Coupling ◽  
Residual Dipolar Coupling ◽  
Structure Validation ◽  
Protein Structure Validation
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