Dirk Stueber

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Solid-state NMR measurements performed on intact whole cells of Staphylococcus aureus labeled selectively in vivo have established that des-N-methylleucyl oritavancin (which has antimicrobial activity) binds to the cell-wall peptidoglycan, even though removal of the terminal N-methylleucyl residue destroys the D-Ala-D-Ala binding pocket. By contrast, the(More)
The (13)C and (15)N chemical shift tensor principal values for adenosine, guanosine dihydrate, 2'-deoxythymidine, and cytidine are measured on natural abundance samples. Additionally, the (13)C and (15)N chemical shielding tensor principal values in these four nucleosides are calculated utilizing various theoretical approaches. Embedded ion method (EIM)(More)
We present a new method that integrates selective biosynthetic labeling and solid-state NMR detection to identify in situ important protein cross-links in plant cell walls. We have labeled soybean cells by growth in media containing l-[ring-d(4)]tyrosine and l-[ring-4-(13)C]tyrosine, compared whole-cell and cell-wall (13)C CPMAS spectra, and examined intact(More)
The 13C chemical shift tensor principal values for the trigonal carbonate and thiocarbonate carbon atoms in the dialkyl carbonates, dimethyl carbonate, ethylene carbonate, and diphenyl carbonate, and in the trithiocarbonates, ethylene trithiocarbonate and dimethyl trithiocarbonate, respectively, were measured in various solid-state one-dimensional and(More)
EIM (embedded ion method), cluster, combined EIM/cluster, and isolated molecule (13)C and (15)N chemical shielding and quadrupolar coupling constant (QCC) calculations at the B3LYP level with D95**, D95++**, 6-311G**, and 6-311+G** basis sets were done on the amino acids l-alanine, l-asparagine monohydrate, and l-histidine monohydrate monohydrochloride and(More)
We report, for the first time, a prediction of the line shapes that would be observed in the (129)Xe nuclear magnetic resonance (NMR) spectrum of xenon in the cages of clathrate hydrates. We use the dimer tensor model to represent pairwise contributions to the intermolecular magnetic shielding tensor for Xe at a specific location in a clathrate cage. The(More)
The principal values of the 13C chemical shift tensors in potassium carbonate (K2CO3), trithiocarbonate (K2CS3), bicarbonate (KHCO3), methylcarbonate (KO2COCH3), S-methyl-monothiocarbonate (KO2CSCH3), O-methyl-monothiocarbonate (KOSCOCH3), S-methyl-dithiocarbonate (KOSCSCH3), and O-methyl-dithiocarbonate (KS2COCH3), were measured in solid-state nuclear(More)
Three series of potassium carbonate and thiocarbonate salts were synthesized, and the corresponding (13)C isotropic solid-state NMR and the aqueous solution (13)C and (1)H NMR data were collected. The series of compounds that were studied consists of (1) the parent compounds, i.e., potassium carbonate, K(2)CO(3), potassium hydrogen carbonate, KHCO(3),(More)
Prevalent polymorphism and complicated phase behavior of active pharmaceutical ingredients (APIs) often result in remarkable differences in the respective biochemical and physical API properties. Consequently, API form characterization and quantification play a central role in the pharmaceutical industry from early drug development to manufacturing. Here we(More)