Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations

2014 ◽  
Vol 16 (34) ◽  
pp. 18163 ◽  
Author(s):  
Tong Zhu ◽  
John Z. H. Zhang ◽  
Xiao He
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Nmr Structure ◽  
Side Chains ◽  
Chemical Shift Calculations

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

Organic Peracids: A Structural Puzzle for 17O NMR and Ab Initio Chemical Shift Calculations

2012 ◽  
Vol 116 (7) ◽  
pp. 1814-1819 ◽  
Author(s):  
Franca Castiglione ◽  
Alberto Baggioli ◽  
Attilio Citterio ◽  
Andrea Mele ◽  
Guido Raos
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
17O Nmr ◽  
Chemical Shift Calculations

Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment

2007 ◽  
Vol 445 (4-6) ◽  
pp. 331-339 ◽  
Author(s):  
Qi Gao ◽  
Satoshi Yokojima ◽  
Toshiyuki Kohno ◽  
Toyokazu Ishida ◽  
Dmitri G. Fedorov ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations
Sign in / Sign up

Export Citation Format

Share Document