Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 14(20), p. 9543-9553, 2018
DOI: 10.1039/c8cp00647d
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Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM
Journal article published in 2018 by
Matthew Fritz 
,
Caitlin M. Quinn ,
Mingzhang Wang ,
Guangjin Hou ,
Xingyu Lu ,
Leonardus M. I. Koharudin,
Jochem Struppe ,
David A. Case ,
Tatyana Polenova ,
Angela M. Gronenborn
,
Caitlin M. Quinn ,
Mingzhang Wang ,
Guangjin Hou ,
Xingyu Lu ,
Leonardus M. I. Koharudin,
Jochem Struppe ,
David A. Case ,
Tatyana Polenova ,
Angela M. Gronenborn
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Abstract
Experimental-NMR and calculated-QM/MM13Cαand15NHchemical-shift tensors are presented for microcrystalline OAA; factors determining the calculation accuracy are discussed.