The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on ...

Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure...

tacrine (9-amino-1,2,3,4-tetrahydroacridine) as a reversible inhibitor of acetylcholinesterase (ache),was the first drug for the symptomatic treatment of alzheimer’s disease (ad). nmr structuredetermination still presents some considerable challenges: the method is limited to systems ofrelatively small molecular mass, data collection times are long, data analysis remains a lengthyprocedure, and...

Introduction The overlap of spectra in magnetic resonance spectroscopy limits the unambiguous identification and quantification of metabolites. Two of the most employed approaches involve fitting with a known basis set [1] and spectral editing [2]. Alternatively, multidimensional correlation spectroscopy [3] does not need to assume a certain basis set, nor needs to filter-out metabolites as in ...

The discrete Fourier transform (FT) is a conventional method for spatial reconstruction of chemical shifting imaging (CSI) data. Due to point spread function (PSF) effects, FT reconstruction leads to intervoxel signal leakage (Gibbs ringing). Spectral localization by imaging (SLIM) reconstruction was previously proposed to overcome this intervoxel signal contamination. However, the existence of...

A new computer program, called SHIFTX2, is described which is capable of rapidly and accurately calculating diamagnetic (1)H, (13)C and (15)N chemical shifts from protein coordinate data. Compared to its predecessor (SHIFTX) and to other existing protein chemical shift prediction programs, SHIFTX2 is substantially more accurate (up to 26% better by correlation coefficient with an RMS error that...

Nuclear magnetic resonance spectroscopy (NMR) is one of the most important methods for measuring the three-dimensional structure of biomolecules. Despite major progress in the NMR methodology, the solution of a protein structure is still a tedious and time-consuming task. The goal of this thesis is to develop bioinformatics methods which may strongly accelerate the NMR process. This work concen...

Introduction – Distinction between viable and non-viable myocardium is essential for diagnosis and treatment of patients with coronary artery disease. Delayed contrast-enhanced (DCE) MRI has become the gold standard to determine the size of chronic infarcts. However, although T2-weigthed MRI shows great promise to delineate the area at risk after the event related to the formation of edema, the...

BACKGROUND AND PURPOSE Pick complex (PC) is the name given to a group of diseases comprising Pick disease and its variations, all of which have a large degree of pathologic and clinical overlap. Because of this overlap, the observation of neuropathologic changes in vivo is difficult, although these changes play important roles in the criteria used for classification. The purpose of this study w...