As one of the most important diffused brain modulatory systems, the nucleus locus coeruleus (LC) receives most of its afferents from the nucleus paragigantocellularis (PGi) and plays a major role in the control of drug dependence and some emotional and exciting states. For detailed investigation of the effect of morphine on relationship between these two brain stem nuclei, the activity of the r...

The chemical shift difference (delta[13C(beta)]-delta[13C(gamma)]) is a reference-independent indicator of the Xaa-Pro peptide bond conformation. Based on a statistical analysis of the 13C chemical shifts of 1,033 prolines from 304 proteins deposited in the BioMagRes database, a software tool was created to predict the probabilities for cis or trans conformations of Xaa-Pro peptide bonds. Using...

Mössbauer spectrometry gives electronic, magnetic, and structural information from within materials. A Mössbauer spectrum is an intensity of γ-ray absorption versus energy for a specific resonant nucleus such as Fe or Sn. For one nucleus to emit a γ-ray and a second nucleus to absorb it with efficiency, both nuclei must be embedded in solids, a phenomenon known as the “Mössbauer effect.” Mössba...

Using advanced Laser spectroscopy methods, nuclear ground state spins, moments, charge radii, of radioactive nuclei can be determined. The optical techniques, based on hyperfine structure splitting (HFS) or isotope shift measurements, yield model-independent information about the nucleus. Various experimental methods and concepts are proposed to take advantage of the exotic nuclei provided at l...

sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables. it is an antioxidantand anti-cancer agent, and reduces blood pressure, and also has anti-allergic effects.in this article, six theoretical methods have been used for calculation of physical parameters insolforaphane and several similar compounds. we calculated physical parameters like atomic charges.energy (ae) ...

We demonstrate a dipolar-chemical shift correlation technique for sign-sensitive determination of the torsion angle f in solid peptides and proteins under magic-angle spinning. The indirect dimension of the experiment is obtained by separate but synchronous evolution of the magnetization under the N chemical shift and the C-H dipolar coupling. The resulting sum and difference spectrum of the tw...

In this research at the first Metoprolol drug and its fullerene derivative were optimized. Natural bond orbital (NBO), nuclear Indepndent chemical shift (NICS) and finally IR calculations, for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of HOMO/LUMO, chemical...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...