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Updated: Jul 24, 2026

Targeting Cysteine Thiols for in Vitro Site-specific Glycosylation of Recombinant Proteins
Published on: October 4, 2017
Site-specific variations of carbonyl chemical shift anisotropies in proteins
Phineus R L Markwick1, Michael Sattler
1EMBL, Meyerhofstrasse 1, 69117 Heidelberg, Germany.
Abstract:
By combining molecular dynamics (MD) simulation with a novel extended density functional theory method, we calculate site-specific carbonyl chemical shift tensors in the SMN Tudor domain. We formulate a simple model for the C' chemical shift anisotropy (CSA) based solely on the isotropic chemical shift. Using this simple chemical shift tensor model and the MD simulation, an accurate prediction of transverse C'/N-H cross-correlated relaxation rates can be obtained.
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