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- W2508406250 abstract "Oxidation of peptides or proteins by the OH(•) radicals produced by pulse radiolysis yields species identified by their absorption spectra in the UV-visible domain. However, the case of methionine (Met) in peptides is complex because its oxidation can lead to various free radicals with 2 center-3 electron (2c-3e) bonds. We have performed Monte Carlo/density functional theory molecular simulations of the radical cation of the methylated methionine aminoacid, Met(•+), taken as a model of the methonine residue of peptides, and of the radical cation of its van der Waals dimer, Met2(•+). The cation of the methionine residue displays a 2c-3e SN bond. The cation of dimer Met2(•+) displays three quasidegenerate conformers, one stabilized by a 2c-3e SS bond and the other two stabilized by ion-molecule interactions and made up of a neutral and a cationic unit. These conformers are characterized by their charge and spin density localization and their UV-visible absorption spectra. These spectra enable a discussion of the absorption spectra of the literature; in particular, we emphasize the role of dimers before and after the oxidation process." @default.
- W2508406250 created "2016-09-16" @default.
- W2508406250 creator A5000668192 @default.
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- W2508406250 date "2016-09-08" @default.
- W2508406250 modified "2023-10-18" @default.
- W2508406250 title "Radical Cations of the Monomer and van der Waals Dimer of a Methionine Residue as Prototypes of (2 Center–3 Electron) SN and SS Bonds. Molecular Simulations of Their Absorption Spectra in Water" @default.
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- W2508406250 doi "https://doi.org/10.1021/acs.jpcb.6b06329" @default.
- W2508406250 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27564585" @default.
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