By R. R. Ernst (auth.), Jeffrey C. Hoch, Flemming M. Poulsen, Christina Redfield (eds.)
This quantity is the clinical chronicle of the NATO complicated study Workshop on Computational features of the learn of organic Macro molecules by means of Nuclear Magnetic Resonance Spectroscopy, which was once held June 3-8, 1990 at Il Ciocco, close to Barga, Italy. using pcs within the examine of organic macromolecules by way of NMR spectroscopy is ubiquitous. The purposes are varied, together with facts col lection, aid, and research. moreover, their use is speedily evolv ing, pushed via the improvement of recent experimental tools in NMR and molecular biology and through extraordinary raises in computational perfor mance to be had at average fee. desktops now not basically facilitate, yet at the moment are completely crucial within the examine of organic macromolecules via NMR, because of the measurement and complexity of the knowledge units which are received from sleek experiments. The Workshop, and this court cases quantity, offer a photo of the makes use of of pcs within the NMR of biomolecules. whereas on no account exhaustive, the image that emerges illustrates either the· value and the variety in their application.
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A. ABSTRACT The increased power of nmr as an analytical and structure determining method arises from the development of two-dimensional methods in which spectral maps reflect throughbond and through-space connectivities between atoms. The interpretation of these maps is made complex by many factors, including the large number of such connectivities in many applications, the multiplicity of the spectral elements, and the limited signal-to-noise ratio. As one element of solving these problems, we have developed methods to simplify the cataloging of positions and intensities of peaks, and for examining and selecting among them.