A new method for the comparison of H-1 NMR predictors based on tree-similarity of spectra
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Nuclear magnetic resonance (NMR) spectroscopy can be applied in vivo to measure static or dynamic biochemical information, e.g., concentrations of metabolites and metabolic fluxes, using various nuclei such as 1H, 13C, 31P and 15N. The work of this thesis ...
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 ...
The excitation spectrum of a model magnetic system, LiHoF4, was studied with the use of neutron spectroscopy as the system was tuned to its quantum critical point by an applied magnetic field. The electronic mode softening expected for a quantum phase tran ...
Slow dynamic processes, such as biomolecular folding/unfolding, macromolecular diffusion, etc., can be conveniently monitored by solution-state two-dimensional (2D) NMR spectroscopy, provided the inverse of their rate constants does not exceed the nuclear ...
A detailed characterization of the time scales and mechanisms by which RNA molecules change their folding structure upon binding of metabolites or during catalysis is important for the understanding of the different biological functions of RNA. The folding ...
The central region of the matrix protein p17 of HIV-1 is known to be essential during virus assembly. We substituted alanines for amino acid triplets in this region of p17 (amino acid residues 47 to 55: NPG LLE TSE). Introduction of the respective mutation ...
To better understand the complex photophysics of the amino acid tryptophan, which is widely used as a probe of protein structure and dynamics, we have measured electronic spectra of protonated, gas-phase tryptophan solvated with a controlled number of wate ...
Proton magnetic resonance spectroscopy (1H-MRS) has been used in a number of studies to noninvasively assess the temporal changes of lactate in the activated human brain. However, the results have not been consistent. The aim of the present study was to te ...
Ultra-short echo-time proton single voxel spectra of rat brain were obtained on a 14.1 T 26 cm horizontal bore system. At this field, the fitted linewidth in the brain tissue of adult rats was about 11 Hz. New, separated resonances ascribed to phosphocholi ...