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...

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

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...

In vivo chemical shift-compensated MR thermometry Pooja Gaur, Beat Werner, Pejman Ghanouni, Rachelle Bitton, Kim Butts Pauly, and William A Grissom Chemical and Physical Biology, Vanderbilt University, Nashville, TN, United States, Institute of Imaging Science, Vanderbilt University, Nashville, TN, United States, Center for MR-Research, University Children's Hospital, Zurich, Switzerland, Radio...

The light-sensitive Belousov-Zhabotinsky (BZ) reaction with a ruthenium-based catalyst is a convenient system to study the effect of external perturbations on dynamical behavior of chemical reactions. The Ru(bpy)3Cl2 complex was first suggested as a luminescent indicator for the BZ reaction by Demas and Diemente.1 Later the reaction was found to be sensitive to visible light by Gaspar et al.,2 ...