A systematic benchmarking of 31 P and 19 F NMR chemical shift predictions using different DFT / GIAO methods and applying linear regression to improve the prediction accuracy

2020 ◽  
Author(s):  
Peng Gao ◽  
Jie Zhang ◽  
Hongming Chen
Keyword(s):  
Chemical Shift ◽  
Linear Regression ◽  
Prediction Accuracy ◽  
Nmr Chemical Shift ◽  
19 F Nmr

scholarly journals Site-specific 19 F NMR chemical shift and side chain relaxation analysis of a membrane protein labeled with an unnatural amino acid

2010 ◽  
Vol 20 (1) ◽  
pp. 224-228 ◽  
Author(s):  
Pan Shi ◽  
Hu Wang ◽  
Zhaoyong Xi ◽  
Chaowei Shi ◽  
Ying Xiong ◽  
...  
Keyword(s):  
Amino Acid ◽  
Chemical Shift ◽  
Membrane Protein ◽  
Unnatural Amino Acid ◽  
Side Chain ◽  
Nmr Chemical Shift ◽  
Site Specific ◽  
Relaxation Analysis ◽  
19 F Nmr

Tris(trimethylsilyl)methane as an internal13C NMR chemical shift thermometer

1998 ◽  
Vol 36 (S1) ◽  
pp. S118-S124 ◽  
Author(s):  
William H. Sikorski ◽  
Aaron W. Sanders ◽  
Hans J. Reich
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift

scholarly journals Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Luther Wang ◽  
Alexander B. Elliott ◽  
Sean D. Moore ◽  
Gregory J. O. Beran ◽  
Joshua D. Hartman ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

Monitoring the Ligand Binding Mode by Proton NMR Chemical Shift Differences

ChemMedChem ◽  
2006 ◽  
Vol 1 (11) ◽  
pp. 1197-1199 ◽  
Author(s):  
Srisunder Subramaniam ◽  
Stephen L. Briggs ◽  
Allen D. Kline
Keyword(s):  
Chemical Shift ◽  
Ligand Binding ◽  
Proton Nmr ◽  
Binding Mode ◽  
Nmr Chemical Shift

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations
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