Protein structure refinement using a quantum mechanics-based chemical shielding predictor
Author:
Affiliation:
1. Department of Chemistry
2. University of Copenhagen
3. Copenhagen
4. Denmark
Abstract
We show that a QM-based predictor of a protein backbone and CB chemical shifts is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors (errors in chemical shifts shown in red).
Funder
Lundbeckfonden
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2017/SC/C6SC04344E
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