Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water
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We report UV photodissociation (UVPD) and IR-UV double-resonance spectra of 1,2-dimethoxybenzene (DMB) complexes with alkali metal ions, M+•DMB (M = Li, Na, K, Rb, and Cs), in a cold 22-pole ion trap. The UVPD spectrum of the Li+ complex shows a strong ori ...
We report UV photodissociation (UVPD) spectra of dibenzo-18-crown-6 (DB18C6) complexes with alkali metal ions (Li+, Na+, K+, Rb+, and Cs+) in a cold, 22-pole ion trap. All the complexes show a number of vibronically resolved bands, but the vibronic structu ...
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 ...
An integrated computational approach built on quantum mechanical (QM) methods, purposely tailored inter-and intra-molecular force fields and continuum solvent models combined with time-independent and timedependent schemes to account for nuclear motion eff ...
A difunctional cycloaliphatic epoxy monomer was cationically photo-polymerized in the presence of a diaryliodonium salt photoinitiator and an isopropyl thioxanthone photosensitizer at different temperatures and UV intensities. The photo-polymerization kine ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
Precise information about the structure of protein monolayers (thickness, bond orientation, dipole strength) can be obtained using difference-reflectivity spectroscopy of functionalized Fano-resonant asymmetric metamaterials. Experimental results for pepti ...
The function of a peptide is intimately connected to its structure, which in solution is the result of the balance between non-covalent interactions within the molecule and the molecule-solvent interactions. Theory has the power to predict the properties o ...
High resolution IR spectra of aniline, styrene and 1,1-diphenylethylene cations embedded in superfluid helium nanodroplets have been recorded in the 300-1700 cm-1 range using the free-electron laser FELIX as radiation source. Comparison of the spectra with ...
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 ...