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Structural Chemistry

, Volume 23, Issue 3, pp 873–877 | Cite as

A theoretical reappraisal of the cyclol hypothesis

  • Ibon Alkorta
  • Goar Sánchez-Sanz
  • Cristina Trujillo
  • Luis Miguel Azofra
  • José Elguero
Original Research
First Online:
Received:
Accepted:

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.

Keywords

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

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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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Ibon Alkorta
    • 1
  • Goar Sánchez-Sanz
    • 1
  • Cristina Trujillo
    • 1
  • Luis Miguel Azofra
    • 1
  • José Elguero
    • 1
  1. 1.Instituto de Química Médica (C.S.I.C.)MadridSpain

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