ChemInform Abstract: NMR Chemical Shift Data and ab initio Shielding Calculations: Emerging Tools for Protein Structure Determination

ChemInform ◽  
2010 ◽  
Vol 41 (18) ◽  
Author(s):  
Frans A. A. Mulder ◽  
Michael Filatov
Keyword(s):  
Protein Structure ◽  
Chemical Shift ◽  
Ab Initio ◽  
Structure Determination ◽  
Protein Structure Determination ◽  
Nmr Chemical Shift ◽  
Chemical Shift Data ◽  
Shift Data

scholarly journals Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

2016 ◽  
Vol 18 (31) ◽  
pp. 21686-21709 ◽  
Author(s):  
Joshua D. Hartman ◽  
Ryan A. Kudla ◽  
Graeme M. Day ◽  
Leonard J. Mueller ◽  
Gregory J. O. Beran
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Data ◽  
Shift Data ◽  
Benchmark Sets

The performance of fragment-based ab initio1H, 13C, 15N and 17O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals.

scholarly journals Consistent blind protein structure generation from NMR chemical shift data

2008 ◽  
Vol 105 (12) ◽  
pp. 4685-4690 ◽  
Author(s):  
Y. Shen ◽  
O. Lange ◽  
F. Delaglio ◽  
P. Rossi ◽  
J. M. Aramini ◽  
...  
Keyword(s):  
Protein Structure ◽  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Structure Generation ◽  
Chemical Shift Data ◽  
Shift Data

scholarly journals Bayesian inference of protein structure from chemical shift data

PeerJ ◽  
2015 ◽  
Vol 3 ◽  
pp. e861 ◽  
Author(s):  
Lars A. Bratholm ◽  
Anders S. Christensen ◽  
Thomas Hamelryck ◽  
Jan H. Jensen
Keyword(s):  
Protein Structure ◽  
Bayesian Inference ◽  
Chemical Shift ◽  
Chemical Shift Data ◽  
Shift Data
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