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Full-Text Articles in Chemistry
Experimental And Theoretical Studies In Nuclear Magnetic Resonance, John D. Persons
Experimental And Theoretical Studies In Nuclear Magnetic Resonance, John D. Persons
Department of Chemistry: Dissertations, Theses, and Student Research
Nuclear Magnetic Resonance (NMR) has proven to be an excellent tool to probe the structure of molecules by gaining insight into nuclear interactions. Used in conjunction with theoretical calculations, NMR has the potential to elucidate these nuclear interactions and how they affect structure, bonding and dynamics on a molecular scale. The first two projects presented herein study the peroxide explosive hexamethylene triperoxide diamine (HMTD). In the first project, we use the characteristics of the solid-state NMR lineshape to determine the 14N quadrupole coupling constant (CQ). The second project uses multi-dimensional solution-state NMR and chiral shift reagents …
Experimental And Theoretical Studies In Solid-State Nuclear Magnetic Resonance, Monica N. Kinde
Experimental And Theoretical Studies In Solid-State Nuclear Magnetic Resonance, Monica N. Kinde
Department of Chemistry: Dissertations, Theses, and Student Research
Solid-state nuclear magnetic resonance (SSNMR) has proven to be a powerful tool for probing molecular structure and dynamics. Deuterium SSNMR is particularly useful due to the presence of anisotropic interactions whose motional averaging contributes structural and dynamical insight. The magnitude and type of molecular motion can be determined from analysis of solid echo deuterium lineshapes and/or relaxation studies. This work uses various applications of solid-state NMR as well as ab initio and density functional computational methods to study three different areas of physical chemistry: biophysical chemistry, materials science and fundamental concepts of physical chemistry. The first project addressed the dynamics …
Insight Into The Modulation Of Shaw2 Kv Channels By General Anesthetics: Structural And Functional Studies Of S4-S5 Linker And S6 C-Terminal Peptides In Micelles By Nmr, Jin Zhang, Xiaoguang Qu, Manuel Covarrubias, Markus W. Germann
Insight Into The Modulation Of Shaw2 Kv Channels By General Anesthetics: Structural And Functional Studies Of S4-S5 Linker And S6 C-Terminal Peptides In Micelles By Nmr, Jin Zhang, Xiaoguang Qu, Manuel Covarrubias, Markus W. Germann
Chemistry Faculty Publications
The modulation of the Drosophila Shaw2 Kv channel by 1-alkanols and inhaled anesthetics is correlated with the involvement of the S4–S5 linker and C-terminus of S6, and consistent with stabilization of the channel's closed state. Structural analysis of peptides from S4–S5 (L45) and S6 (S6c), by nuclear magnetic resonance and circular dichroism spectroscopy supports that an α-helical conformation was adopted by L45, while S6c was only in an unstable/dynamic partially folded α-helix in dodecylphosphocholine micelles. Solvent accessibility and paramagnetic probing of L45 revealed that L45 lies parallel to the surface of micelles with charged and polar residues pointing towards the …
Nmr Line Shapes And Multi-State Binding Equilibria, Evgeni Kovrigin
Nmr Line Shapes And Multi-State Binding Equilibria, Evgeni Kovrigin
Chemistry Faculty Research and Publications
Biological function of proteins relies on conformational transitions and binding of specific ligands. Protein-ligand interactions are thermodynamically and kinetically coupled to conformational changes in protein structures as conceptualized by the models of pre-existing equilibria and induced fit. NMR spectroscopy is particularly sensitive to complex ligand-binding modes—NMR line-shape analysis can provide for thermodynamic and kinetic constants of ligand-binding equilibria with the site-specific resolution. However, broad use of line shape analysis is hampered by complexity of NMR line shapes in multi-state systems. To facilitate interpretation of such spectral patterns, I computationally explored systems where isomerization or dimerization of a protein (receptor) molecule …