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The dynamic properties of azurin in solution were analyzed by examining 15N relaxation. Results showed that the protein was highly rigid with fast internal motions only in two of the loops that connect the beta-strands. The copper binding site, which is formed by four loops, was shown to have the same rigidity as the protein core. The conformational dynamics of the His-35 side chain also exhibited a marked influence on the (super 15)N T2 relaxation times of the amide nitrogens in its vicinity.

Two-dimensional nuclear magnetic resonance techniques detect the three-dimensional solution structure of the 15-residue oligonucleotide d(TCTCTC-TTT-GAGAGA) which develops a hairpin structure. At neutral pH or above, the hairpin structure exhibits a loop of three thymidine residues. A rapid equilibrium exists between one conformational state with residue T8 in the minor groove and another with the T7 residue in the minor groove.

A study is made on the conformational behavior and binding properties of a novel molecular receptor made up of a diphenylglycoluril unit flanked by two 2,7-disubstituted naphthalene rings. The receptor can transform into any one of three conformations by flipping the naphthalene walls. 2D EXSY nuclear magnetic resonance techniques are employed for the assessment of this mechanism and rate constants. A cavity is present in one of the three conformations, whereby aromatic guest molecules can selectively bind.

Homo- and heteronuclear two- and three-dimensional nuclear magnetic resonance (NMR) spectroscopic studies were performed to obtain complete sequential 1H and 15N resonance assignments for the blue copper protein azurin from Pseudomonas aeruginosa. Using data provided by NMR experiments, the secondary structure of azurin was determined in solution. Results reveal a close similarity with structures obtained using X-ray analysis. The two beta-sheets abd a 3(sub 10)-alpha-3(sub 10) helix were preserved at 40 degrees centigrade and well-defined turns were observed in several loops.

Abstract Background Analysis of Cerebrospinal Fluid (CSF) samples holds great promise to diagnose neurological pathologies and gain insight into the molecular background of these pathologies. Proteomics and metabolomics methods provide invaluable information on the biomolecular content of CSF and thereby on the possible status of the central nervous system, including neurological pathologies. The combined information provides a more complete description of CSF content. Extracting the full combined information requires a combined analysis of different datasets i.e. fusion of the data. Results A novel fusion method is presented and applied to proteomics and metabolomics data from a pre-clinical model of multiple sclerosis: an Experimental Autoimmune Encephalomyelitis (EAE) model in rats. The method follows a mid-level fusion architecture. The relevant information is extracted per platform using extended canonical variates analysis. The results are subsequently merged in order to be analyzed jointly. We find that the combined proteome and metabolome data allow for the efficient and reliable discrimination between healthy, peripherally inflamed rats, and rats at the onset of the EAE. The predicted accuracy reaches 89% on a test set. The important variables (metabolites and proteins) in this model are known to be linked to EAE and/or multiple sclerosis. Conclusions Fusion of proteomics and metabolomics data is possible. The main issues of high-dimensionality and missing values are overcome. The outcome leads to higher accuracy in prediction and more exhaustive description of the disease profile. The biological interpretation of the involved variables validates our fusion approach.

The characteristics and the preferences of the unstable part of the apical stem of epsilon, the apical stem of duck hepatitis B virus (HBV) are discussed. The duck counterpart is shown to exhibit enhanced base pair opening and hence is extremely essential for reverse transcriptase binding.

A microfluidic high-resolution NMR flow probe based on a novel stripline detector chip is shown, which is useful for the in situ monitoring of reactions performed in microreactors. The acetylation of benzyl alcohol with acetyl chloride is monitored and this probe is good for metabolomics studies.