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Mapping of protein structural ensembles by chemical shifts
(Springer NetherlandsDordrecht, 2010-10)
Applying the chemical shift prediction programs SHIFTX and SHIFTS to a data base of protein structures with known chemical shifts we show that the averaged chemical shifts predicted from the structural ensembles explain ...
Unique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters
(Elsevier B.V., 2020)
Correlation Between Experimental and DFT/GIAO Computed 13C NMR Chemical Shifts. A Theoretical Study on Pentacyclic Terpenoids (fernenes)
(Elsevier Science, 2010-08)
The 13C chemical shifts of 15 pentacyclic terpenoids (fernenes) are compared to predicted 13C NMR chemical shifts obtained via empirically scaled GIAO shieldings. We report that accurate (rms error approx. 1.5 ppm) predictions ...
Revisiting (anti)aromaticity and chemical bond in planar BXNX clusters (x = 2-11)
(John Wiley and Sons Inc., 2020)
Effects of side-chain orientation on the 13C chemical shifts of antiparallel β-sheet model peptides
(Springer, 2007-02)
The dependence of the 13C chemical shift on side-chain orientation was investigated at the density functional level for a two-strand antiparallel β-sheet model peptide represented by the amino acid sequence Ac-(Ala)3-X-(Ala)12- ...
Sequential nearest-neighbor effects on computed 13Cα chemical shifts
(Springer, 2010-09)
To evaluate sequential nearest-neighbor effects on quantum-chemical calculations of 13Cα chemical shifts, we selected the structure of the nucleic acid binding (NAB) protein from the SARS coronavirus determined by NMR in ...
Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13C chemical-shift changes: A quantum-chemical study
(PeerJ, 2016-06)
Post-translational modifications of proteins expand the diversity of the proteome by several orders of magnitude and have a profound effect on several biological processes. Their detection by experimental methods is not ...