Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH.

@article{Vila2011AssessingTF,
  title={Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH.},
  author={Jorge A. Vila and Yelena A. Arnautova and Yury N. Vorobjev and Harold A. Scheraga},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2011},
  volume={108 14},
  pages={
          5602-7
        }
}
A method is proposed to determine the fraction of the tautomeric forms of the imidazole ring of histidine in proteins as a function of pH, provided that the observed and chemical shifts and the protein structure, or the fraction of H(+) form, are known. This method is based on the use of quantum chemical methods to compute the (13)C NMR shieldings of all the imidazole ring carbons ((13)C(γ), , and ) for each of the two tautomers, N(δ1)-H and N(ε2)-H, and the protonated form, H(+), of histidine… CONTINUE READING

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