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Full-Text Articles in Chemistry
Application Of Nuclear Magnetic Resonance Based Metabolomics To Study The Central Metabolism Of Staphylococci, Bo Zhang
Department of Chemistry: Dissertations, Theses, and Student Research
Metabolomics studies the collection of small molecules (metabolites) involved in enzymatically catalyzed reactions, cell signaling and cellular structure. Perturbations in metabolite concentrations have been used to reflect the activity of corresponding enzymes or proteins. Nuclear magnetic resonance (NMR) spectroscopy is a well-known approach for the structure determination of biological macromolecules. Alternatively, NMR has recently been established as a valuable tool of metabolomics, in which NMR spectral signals correlate small molecules with cellular activities. This has been accomplished through the chemometric analysis of high-throughput one dimensional 1H spectra (metabolic fingerprinting) and quantitative metabolite identification based on two dimensional 1H, …
Capping Amyloid Β‑Sheets Of The Tau-Amyloid Structure Vqivyk With Hexapeptides Designed To Arrest Growth. An Oniom And Density Functional Theory Study, Joshua A. Plumley, Jorge Ali-Torres, Gabor Pohl, J. J. Dannenberg
Capping Amyloid Β‑Sheets Of The Tau-Amyloid Structure Vqivyk With Hexapeptides Designed To Arrest Growth. An Oniom And Density Functional Theory Study, Joshua A. Plumley, Jorge Ali-Torres, Gabor Pohl, J. J. Dannenberg
Publications and Research
We present ONIOM calculations using density functional theory (DFT) as the high and AM1 as the medium level that explore the abilities of different hexapeptide sequences to terminate the growth of a model for the tau-amyloid implicated in Alzheimer’s disease. We delineate and explore several design principles (H-bonding in the side chains, using antiparallel interactions on the growing edge of a parallel sheet, using all-D residues to form rippled interactions at the edge of the sheet, and replacing the H-bond donor N−H’s that inhibit further growth) that can be used individually and in combination to design such peptides that will …