Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model(575 views) Langella E, Improta R, Barone V
Dipartimento di Chimica, Università Federico II, via Cintia, 1-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134, Napoli, Italy
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Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
The conformational and spectroscopic properties of the tyrosyl radical dipeptide analogue (T(R)-DA) are investigated both in gas phase and in aqueous solution by means of density functional calculations. Electronic interactions between backbone and side chain, determining the relative stability of the different energy minimums, depend on the electronic state of the phenoxy substituent. As a consequence, (i) the conformational behavior of T(R)DA is quite different from that of the tyrosine dipeptide analogue, and (ii) the energy required for the homolytic breaking of the OH bond depends on the adopted conformation. The calculated hyperfine coupling constants are in good agreement with the available experimental results. Side-chain-backbone interactions cause an asymmetrization of the magnetic properties of the phenoxy ring and deviations from McConnell relationship. Solvent effects, taken into account by means of a combined discrete/continuum model, significantly affect both the conformational and the magnetic behavior of T(R)-DA.
Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
No results.
Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I * Copper(II) complexes of rat amylin fragments(357 views) Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721. Impact Factor:3.838 ViewExport to BibTeXExport to EndNote