Protein structure refinement using a quantum mechanics-based chemical shielding predictor
نویسندگان
چکیده
منابع مشابه
Protein structure refinement using a quantum mechanics-based chemical shielding predictor.
The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy ...
متن کاملProtein structure refinement using a quantum mechanics-based chemical shielding predictor† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04344e Click here for additional data file.
Additional supplementary material, including the structures used in the chemical shift prediction, can be found on Table S1. UniProt codes, names, PDB IDs and resolution of the X-ray structures, residues included in the models, and the BMRB codes of the chemical shift data of the 17 proteins used in this study. " a " indicates an NMR refined x-ray structure.
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2017
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c6sc04344e