[NMR paper] A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory.

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A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory.

A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory.

J Comput Chem. 2016 Mar 4;

Authors: Shaghaghi H, Ebrahimi HP, Fathi F, Bahrami Panah N, Jalali-Heravi M, Tafazzoli M

Abstract
The dependency of amino acid chemical shifts on ? and ? torsion angle is, independently, studied using a five-residue fragment of ubiquitin and ONIOM(DFT:HF) approach. The variation of absolute deviation of (13) C(?) chemical shifts relative to ? dihedral angle is specifically dependent on secondary structure of protein not on amino acid type and fragment sequence. This dependency is observed neither on any of (13) C(?) , and (1) H(?) chemical shifts nor on the variation of absolute deviation of (13) C(?) chemical shifts relative to ? dihedral angle. The (13) C(?) absolute deviation chemical shifts (ADCC) plots are found as a suitable and simple tool to predict secondary structure of protein with no requirement of highly accurate calculations, priori knowledge of protein structure and structural refinement. Comparison of Full-DFT and ONIOM(DFT:HF) approaches illustrates that the trend of (13) C(?) ADCC plots are independent of computational method but not of basis set valence shell type. © 2016 Wiley Periodicals, Inc.


PMID: 26940760 [PubMed - as supplied by publisher]



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