Exploring the relevance of gas-phase structures to biology: cold ion spectroscopy of the decapeptide neurokinin A
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Polyiodides have been transferred intact from acetonitrile solution to the gas phase and analyzed by mass spectrometry. A range of ions were observed, including I-11, I-13, and I-15, which have higher iodine/iodide ratios than any previously ...
The conformations of a number of M2TMP-(22-46) sequence variants have been investigated using ion mobility spectrometry (IMS). Substantial conformational changes were evidenced by IMS upon the variation of a single amino acid in the peptide sequence, with ...
The conformation of model Arg(Ala)(4)X(Ala)(4)Lys+2H and Arg(Gly)(4)X(Gly)(4)Lys+2H peptides has been systematically investigated as a function of the central amino acid X through a combined experimental and theoretical approach. Mass spectrome ...
Gas-solid catalytic reaction systems depend on a combination of several dynamic eects, such as mass transfer, chemisorption and surface reactions taking place simultaneously. In this master thesis, the extension of the method of extent-based model identica ...
Charge-assisted hydrogen bonds (CAHBs) play critical roles in many systems from biology through to materials. In none of these areas has the role and function of CAHBs been explored satisfactorily because of the lack of data on the energy of CAHBs in the c ...
A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion ...
The physical chemistry of bio molecules in the gas phase is progressing at a rapid pace. One of the most promising areas is the determination of the conformations of biologically important molecules. Quantitative determination of their relative energies is ...
We have measured a vibrationally-resolved UV spectrum of doubly-protonated gramicidin S (GS) in the gas phase and, subsequently, a highly-resolved, conformer-specific infrared spectra in the 6 μm fingerprint region, using a cold ion trap in combination wit ...
The function of biologically active molecules depends both on their structure and on their conformational dynamics. In solution, intramolecular interaction with the solvent will influence different biological processes, i.e. protein folding. However second ...
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 ...