Initial Steps of Amyloidogenic Peptide Assembly Revealed by Cold-Ion Spectroscopy
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In industry, spectroscopy is used to monitor batch chemical reactions and to maximize production of a material for a minimum cost. However, there are many challenges involved in using spectroscopic methods to characterize reaction systems that undergo crys ...
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 ...
The scope of this thesis is the electronically excited state dynamics of protonated peptides and their photofragmentation mechanism. UV radiation induces fragmentation of biological molecules and might cause various diseases, such as cataracts or skin canc ...
The characterization of the interactions of Zn2+ ions with imidazole ligands is vital for understanding the function of a plethora of zinc enzymes at the molecular level. The infrared multiple photon dissociation (IRMPD) spectrum of mass selected Zn2+(imid ...
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 ...
Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculat- ed from first- principles and measured in a wide spectral range using infr ...
We generalise the recently developed phase integration method (PIM) to obtain a computable approximation of the Kubo expression for quantum time correlation functions. Our scheme combines exact sampling of the quantum thermal density with classical dynamic ...
Dimethylaminonitrene complexes of IMesM+ (IMes = 1,3-bis(2,4,6-trimethylphenyl)- imidazol-2-ylidene; M = Cu, Ag, Au) were prepared in the gas phase and structurally characterized by high-resolution infrared spectroscopy of the cold species, ion-molecule re ...
Atmospheric aerosols are one of the least understood components of the climate system and incur adverse health effects on susceptible populations. Organic aerosols can make up as much as 80% of atmospheric aerosols (Lim and Turpin
The three-dimensional (3D) structures of proteins and peptides in vivo largely determine their biological functions. In vitro these native structures and their heterogeneity reflect a subtle balance between noncovalent intramolecular interactions and those ...