Utilizing the Charge Field Effect on Amide15N Chemical Shifts for Protein Structure Validation

2009 ◽  
Vol 113 (1) ◽  
pp. 347-358 ◽  
Author(s):  
Reto Bader
Keyword(s):  
Protein Structure ◽  
Field Effect ◽  
Chemical Shifts ◽  
Structure Validation ◽  
Charge Field ◽  
Protein Structure Validation

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 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

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

THE RAMACHANDRAN PLOT AND PROTEIN STRUCTURE VALIDATION

2013 ◽  
pp. 62-75
Author(s):  
ROMAN A LASKOWSKI ◽  
NICHOLAS FURNHAM ◽  
JANET M THORNTON
Keyword(s):  
Protein Structure ◽  
Ramachandran Plot ◽  
Structure Validation ◽  
Protein Structure Validation

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 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 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

The transmission of polar effects. Part VII. A proton magnetic resonance spectra study of substituted mesitylenes, durenes, anthracenes, and triptycenes

1968 ◽  
Vol 46 (24) ◽  
pp. 3903-3908 ◽  
Author(s):  
Keith Bowden ◽  
J. G. Irving ◽  
M. J. Price
Keyword(s):  
Dielectric Constant ◽  
Free Energy ◽  
Carbon Tetrachloride ◽  
Field Effect ◽  
Proton Magnetic Resonance ◽  
Chemical Shifts ◽  
Linear Free Energy ◽  
Solvent Dependence ◽  
Similar Dependence ◽  
Energy Relations

The chemical shifts of the ring protons in a series of monosubstituted mesitylenes and durenes, and of the 10-protons of a series of 9-substituted triptycenes and anthracenes have been measured in dimethyl sulfoxide, acetone, 2-methoxyethanol, and carbon tetrachloride. The solvent dependence of the substituent chemical shifts has been analyzed by linear free energy relations. The systems all show similar dependence which increases with increasing dielectric constant of the solvent. This does not result from the field effect being transmitted through the medium, but appears to arise from the formation of a hydrogen-bonded interaction between the solvent and the hydrogen of the solute. The substituent chemical shifts appear to arise from contributions from substituent field, resonance, magnetic anisotropy, and solvent effects.

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