BACKGROUND Nuclear Magnetic Resonance (NMR) spectroscopy offers a variety of experiments to study protein-ligand interactions at atomic resolution. Among these experiments, 15N Heteronuclear Single Quantum Correlation (HSQC)experiment is simple, less time consuming and highly informative in mapping the binding site of the ligand. The interpretation of 15N HSQC becomes ambiguous when the chemica...

The purpose of this study was to evaluate the presence of chemical-shift artifacts on cranial MR and to illustrate the interrelationship among chemical-shift artifacts, variable acquisition parameters, and field strength. Measurements of chemical-shift artifacts were performed on scans obtained from a volunteer imaged in a 1.5-T General Electric system at bandwidths of 8, 16, and 32 kHz, using ...

The structural stabilities, geometry and electronic properties of C24 and some its heterofullerenederivatives are compared at the B3LYP/6-311-EFG**//B3LYP/6-31+G* level of theory. Vibrationalfrequency calculations show that all the systems are true minima. The calculated binding energies ofheterofullerenes show C24 as the, most stable fullerenes by 9.03eV/atom. While decreasing bindingenergy in...

The public archives containing protein information in the form of NMR chemical shift data at the BioMagResBank (BMRB) and of 3D structure coordinates at the Protein Data Bank are continuously expanding. The quality of the data contained in these archives, however, varies. The main issue for chemical shift values is that they are determined relative to a reference frequency. When this reference ...

geometrical structure, nuclear magnetic resonance (n1,1it) chemical shielding tensors, and chemical shiftsof silicon and carbon nucler are investigated for twn infinite size zigzag and armchair single-walled siliconcarbide nanotabes (sicnts). geometrical structures of sients, sit bonds and bond angles of st and cvertices in both zigzag and armchair nanotubes, indicate that bond lengths are appr...

New calculus of the liquid-gas phase transition is developed for the strange hadronic matter in the relativistic mean-…eld model. Against the familiar geometrical construction of phase equilibrium we investigate canonical and micro-canonical ensembles. For the former the pressure and the chemical potentials are determined from de…nite values of baryon density, strangeness and temperature. We re...

This work deals with multicomponent complex formation of vinpocetine (VP) with beta-cyclodextrin (betaCD), sulfobutyl ether beta-cyclodextrin (SBEbetaCD) and tartaric acid (TA), in the presence or absence of water-soluble polymers, in aqueous solution. Complexation was monitored by phase-solubility and proton nuclear magnetic resonance ((1)H NMR) studies. TA demonstrated a synergistic effect on...

It has been the purpose of the present paper to investigate and explore the conditions under which the linear relation between Delta/C(D) (0) and Delta in the Hanna-Ashbaugh-Foster-Fyfe equation for the evaluation of equilibrium constants holds, (C(D) (0) is initial concentration of a donor and Delta is the observed chemical shift relative to the chemical shift of the acceptor) to obtain the eq...

PURPOSE To demonstrate the feasibility of using chemical shift magnetic resonance (MR) imaging fat-water separation methods for quantitative estimation of transcatheter lipiodol delivery to liver tissues. MATERIALS AND METHODS Studies were performed in accordance with institutional Animal Care and Use Committee guidelines. Proton nuclear MR spectroscopy was first performed to identify lipiodo...