Gas-phase structure of amyloid-β (12-28) peptide investigated by infrared spectroscopy, electron capture dissociation and ion mobility mass spectrometry.

The gas-phase structures of doubly and triply protonated Amyloid-β12-28 peptides have been investigated through the combination of ion mobility (IM), electron capture dissociation (ECD) mass spectrometry, and infrared multi-photon dissociation (IRMPD) spectroscopy together with theoretical modeling. Replica-exchange molecular dynamics simulations were conducted to explore the conformational space of these protonated peptides, from which several classes of structures were found. Among the low-lying conformers, those with predicted diffusion cross-sections consistent with the ion mobility experiment were further selected and their IR spectra simulated using a hybrid quantum mechanical/semiempirical method at the ONIOM DFT/B3LYP/6-31 g(d)/AM1 level.

Slow photoelectron spectroscopy of δ-valerolactam and its dimer.

We studied the single-photon ionization of gas-phase δ-valerolactam (piperidin-2-one) and of its dimer using vacuum-ultraviolet (VUV) synchrotron radiation coupled to a velocity map imaging electron/ion coincidence spectrometer. The slow photoelectron spectrum (SPES) of the monomer is dominated by the vibrational transitions to the ͠X state. Moreover, several weaker and complex bands are observed, corresponding to the population of the vibrational bands (pure or combination) of the electronically excited states of the cation arising from their mutual vibronic interactions.

Probing the specific interactions and structures of gas-phase vancomycin antibiotics with cell-wall precursor through IRMPD spectroscopy.

Biomolecular recognition of vancomycin antibiotics with its cell-wall precursor analogue Ac(2)(L)K(D)A(D)A has been investigated in the gas phase through a combined laser spectroscopy/mass spectrometry approach. The mid-IR spectra (1100-1800 cm(-1)) of these mass-selected anionic species have been recorded by means of resonant infrared multiphoton dissociation (IRMPD) spectroscopy performed with the free-electron laser CLIO. Structural assignment has been achieved through comparisons with the low-energy conformers obtained from replica-exchange molecular dynamics simulations, for which IR spectra were calculated using a hybrid quantum mechanics/semi-empirical (QM/SE) method at the DFT/B3LYP/6-31+G*/AM1 level.

Ion yield improvement for static secondary ion mass spectrometry by use of polyatomic primary ions.

Static secondary ion mass spectrometry (S-SIMS) is one of the potentially most powerful and versatile tools for the analysis of surface components at the monolayer level. Current improvements in detection limit (LOD) and molecular specificity rely on the optimisation of the desorption-ionisation (DI) process. As an alternative to monoatomic projectiles, polyatomic primary ion (P.