We present a joint experimental and theoretical investigation of the structural and optical properties of copper-oxytocin dications in the gas phase. Ion mobility and UV photodissociation experiments were performed, allowing the investigation of the influence of the Cu2+ ion on the structural and optical properties of oxytocin. Density functional theory calculations were performed to find low energy structures for the bare and complexed peptide and to characterize optical spectral features. Copper complexation induces a drastic change in the structure of the oxytocin peptide. In particular, we predict a 4N chelation of the copper cation which leads to a contraction of the oxytocin ring. The gas phase lowest-energy structures are compared with the X-ray crystal structure of the oxytocin molecule bound to its receptor protein. The optical spectrum of oxytocin complexed with the copper cation displays a global enhancement of the photofragmentation yield as compared to the one recorded for the doubly protonated oxytocin. Moreover, experimental and calculated optical spectra of protonated tyrosine have also been determined, since its leading features are present in oxytocin as well. © 2009 American Chemical Society.

Joly, L., Antoine, R., Albrieux, F., Ballivian, R., Broyer, M., Chirot, F., et al. (2009). Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 113(32), 11293-11300 [10.1021/jp9037478].

Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase

GRECO, CLAUDIO;
2009

Abstract

We present a joint experimental and theoretical investigation of the structural and optical properties of copper-oxytocin dications in the gas phase. Ion mobility and UV photodissociation experiments were performed, allowing the investigation of the influence of the Cu2+ ion on the structural and optical properties of oxytocin. Density functional theory calculations were performed to find low energy structures for the bare and complexed peptide and to characterize optical spectral features. Copper complexation induces a drastic change in the structure of the oxytocin peptide. In particular, we predict a 4N chelation of the copper cation which leads to a contraction of the oxytocin ring. The gas phase lowest-energy structures are compared with the X-ray crystal structure of the oxytocin molecule bound to its receptor protein. The optical spectrum of oxytocin complexed with the copper cation displays a global enhancement of the photofragmentation yield as compared to the one recorded for the doubly protonated oxytocin. Moreover, experimental and calculated optical spectra of protonated tyrosine have also been determined, since its leading features are present in oxytocin as well. © 2009 American Chemical Society.
Articolo in rivista - Articolo scientifico
Oxytocin, TDDFT
English
11293
11300
8
Joly, L., Antoine, R., Albrieux, F., Ballivian, R., Broyer, M., Chirot, F., et al. (2009). Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 113(32), 11293-11300 [10.1021/jp9037478].
Joly, L; Antoine, R; Albrieux, F; Ballivian, R; Broyer, M; Chirot, F; Lemoine, J; Dugourd, P; Greco, C; Mitric, R; Bonacic Koutecky, V
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/45857
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