Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations
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Because of the importance of helices in the secondary structure of proteins, we have undertaken a study of their spectroscopy, fragmentation patterns and conformations in the gas phase. In this work, we describe the effects of substitution at the N-terminu ...
Using a combined experimental and theoretical approach, we address C 1s core-level shifts in amorphous carbon. Experimental results are obtained by x-ray photoelectron spectroscopy (XPS) and electron-energy-loss spectroscopy (EELS) on thin-film samples of ...
In this thesis report, we describe a novel home-built instrument designed to study the spectroscopy of biomolecular ions in the gas phase and at low temperature, and we present the first experimental results obtained on protonated aromatic amino acids. The ...
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an e ...
Previous theoretical simulation and experimental studies have indicated that particles with a short-ranged attraction exhibit a range of dynamical arrest phenomena. These include very pronounced reentrance in the dynamical arrest curve, a logarithmic singu ...
We present two applications of volume holographic filters in the reflection geometry. A passive athermal holographic filter design is realized through the mutual compensation between the temperature coefficients of the bulk hologram and a variable incident ...
Lon (or La) is a soluble, homooligomeric ATP-dependent protease. Mass determination and cryoelectron microscopy of pure mitochondrial Lon from Saccharomyces cerevisiae identify Lon as a flexible ring-shaped heptamer. In the presence of ATP or 5'-adenylylim ...
Proceedings of the National Academy of Sciences1999
N-lithio-2,2,6,6-tetramethylpiperidine [Li(tmp)] reacts with AlX3 (X = Cl, Br) in Et2O/n-hexane soln. to generate of substitution and ether cleavage products, [(tmp)Al(X)(m-OEt)]2 (X = Cl, Br). However, when the reaction is allowed to proceed in n-hexane a ...
We report a first-principle study of the E(1) defect in alpha-quartz and of the analogous E'(gamma) defect in amorphous SiO2. Our calculation supports the attribution of both these defects to a positively charged oxygen vacancy. The ground-state configurat ...