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A theoretical reappraisal of the cyclol hypothesis

Abstract

Theoretical calculations at the B3LYP/6-31G(d) level have been carried out on the isomerization of cyclic-tri-glycine into the corresponding tri-cyclol. The results confirmed that the cyclol hypothesis was untenable both from a thermodynamic as well as from a kinetic point of view.

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Acknowledgments

We thank the Ministerio de Ciencia e Innovación (Project No. CTQ2009-13129-C02-02) and the Comunidad Autónoma de Madrid (Project MADRISOLAR2, ref. S2009/PPQ-1533) for continuing support. Thanks are given to the CTI (CSIC) for an allocation of computer time.

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Correspondence to Cristina Trujillo.

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Alkorta, I., Sánchez-Sanz, G., Trujillo, C. et al. A theoretical reappraisal of the cyclol hypothesis. Struct Chem 23, 873–877 (2012). https://doi.org/10.1007/s11224-012-9947-8

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Keywords

  • Peptides
  • Cyclol
  • Green fluorescent protein
  • B3LYP/6-31G(d)
  • Energy profile