Biomedical subjects

Manuel Martin-Pastor

Publications and source records attributed to Manuel Martin-Pastor.

3 recordsLinked to original sources

PubMed2004

Wavelet-based ultra-high compression of multidimensional NMR data sets.

The application of a lossy data compression algorithm based on wavelet transform to 2D NMR spectra is presented. We show that this algorithm affords rapid and extreme compression ratios (e.g., 800:1), providing high quality reconstructed 2D spectra. The algorithm was evaluated to ensure that qualitative and quantitative information are retained in the compressed NMR spectra. Whilst the maximum compression ratio that can be achieved depends on the number of signals and on the difference between the most and the least intense peaks (dynamic range), a compression ratio of 80:1 is affordable even for the challenging case of homonuclear 2D experiments of large biomolecules.

Algorithms↗

PubMed2003

NMR experiments for the measurement of proton-proton and carbon-carbon residual dipolar couplings in uniformly labelled oligosaccharides.

A 2D-HSQC-carbon selective/proton selective-constant time COSY, 2D-HSQC-(sel C, sel H)-CT COSY experiment, which is applicable to uniformly (13)C isotopically enriched samples (U-(13)C) of oligosaccharides or oligonucleotides is proposed for the measurement of proton-proton RDC in crowded regions of 2D-spectra. In addition, a heteronuclear constant time-COSY experiment, (13)C-(13)C CT-COSY, is proposed for the measurement of one bond carbon-carbon RDC in these molecules. These two methods provide an extension, to U-(13)C molecules, of the original homonuclear constant time-COSY experiment proposed by Tian et al. (1999) for saccharides. The combination of a number of these RDC with NOE data may provide the method of choice to study oligosaccharide conformation in the free and receptor-bound state.

Carbohydrate Conformation↗

PubMed2002

Conformational studies of Lewis X and Lewis A trisaccharides using NMR residual dipolar couplings.

The conformations of the histo-blood group carbohydrate antigens Lewis X (Le(x)) and Lewis A (Le(a)) were studied by NMR measurements of one-bond C-H residual dipolar couplings in partially oriented liquid crystal solutions. A strategy for rapid calculation of the difference between theoretical and experimental dipolar couplings of a large number of model structures generated by computer simulations was developed, resulting in an accurate model structure for the compounds. Monte Carlo simulations were used to generate models for the trisaccharides, and orientations of each model were sought that could reproduce the experimental residual dipolar coupling values. For both, Le(a) and Le(x), single low energy models giving excellent agreement with experiment were found, implying a compact rigidly folded conformation for both trisaccharides. The new approach was also applied to the pentasaccharides lacto-N-fucopentaose 2 (LNF-2) and lacto-N-fucopentaose 3 (LNF-3) proving its consistency and robustness. For describing the conformation of tightly folded oligosaccharides, a definition for characterization of ring planes in pyranoside chairs is proposed and applied to the analysis of the relation between the fucose and galactose residues in the epitopes, revealing the structural similarity between them.

Carbohydrate Conformation↗