Performance of density functional models to reproduce observed 13Calpha chemical shifts of proteins in solution

@article{Vila2009PerformanceOD,
  title={Performance of density functional models to reproduce observed 13Calpha chemical shifts of proteins in solution},
  author={Jorge A. Vila and H{\'e}ctor A. Baldoni and Harold A. Scheraga},
  journal={Journal of computational chemistry},
  year={2009},
  volume={30 6},
  pages={884-92}
}
The purpose of this work is to test several density functional models (namely, OPBE, O3LYP, OPW91, BPW91, OB98, BPBE, B971, OLYP, PBE1PBE, and B3LYP) to determine their accuracy and speed for computing (13)C(alpha) chemical shifts in proteins. The test is applied to 10 NMR-derived conformations of the 76-residue alpha/beta protein ubiquitin (protein data bank id 1D3Z). With each functional, the (13)C(alpha) shielding was computed for 760 amino acid residues by using a combination of approaches… CONTINUE READING

From This Paper

Topics from this paper.
7 Citations
6 References
Similar Papers

References

Publications referenced by this paper.
Showing 1-6 of 6 references

Gaussian 03, Revision E

  • M. J. Frisch, G. W. Trucks, +80 authors J. A. Pople
  • 2004

Electronic Density Functional Theory: Recent Progress and New Directions

  • K. Burke, J. P. Perdew, Y. Wang
  • 1998

C.Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI Series C

  • C. J. Jameson, A. de Dios
  • Dordrech,
  • 1993

Electronic Structure of Solids

  • J. P. Perdew
  • Eds.; Akademie Verlag: Berlin,
  • 1991

Density Functional Theory of Atoms and Molecules

  • R. G. Parr, W. Yang
  • 1989

Similar Papers

Loading similar papers…