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- W2587776555 abstract "Gas-phase structural modifications induced by the oxidation of methionine of the two peptides of reverse sequence, methionine–valine (Met-Val) and valine–methionine (Val-Met), have been studied by mass-selected IR multiple photon dissociation (IRMPD) spectroscopy in the 800–2000 cm–1 fingerprint range at the Centre Laser Infrarouge d’Orsay free-electron laser facility. The oxidation has been achieved by •OH radicals generated by γ radiolysis. IRMPD spectra were interpreted by static and harmonic DFT calculations and Born–Oppenheimer molecular dynamics simulations, which are employed to take into account all anharmonic and finite-temperature effects. The diagnostic signature of the sulfoxide group in the final products of Met-Val and Val-Met oxidations, which is missing in the spectra of native peptides, has been recorded. Evidence has also been gathered that a mixture of R and S isomers of close energies is formed. An interconversion between different isomers has been unveiled in the case of the oxidized Met-Val dipeptide." @default.
- W2587776555 created "2017-02-24" @default.
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- W2587776555 date "2017-02-24" @default.
- W2587776555 modified "2023-10-18" @default.
- W2587776555 title "One-Electron Oxidation of Methionine-Containing Dipeptides of Reverse Sequence: Sulfur versus Sulfoxide Characterized by IRMPD Spectroscopy and Static and Dynamics DFT Simulations" @default.
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- W2587776555 doi "https://doi.org/10.1021/acs.jpcb.6b12638" @default.
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