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The indelible mark of computation on bio-NMR

Magazine article
Authors Jeffrey Hoch
Martin Billeter
Published in Journal of Biomolecular NMR
Volume 58
Issue 4
Pages 231-232
ISSN 0925-2738
Publication year 2014
Published at Department of Chemistry and Molecular Biology
Pages 231-232
Language en
Links dx.doi.org/10.1007/s10858-014-9825-...
Keywords NMR, computation
Subject categories Structural Biology

Abstract

Computation played an enabling role in the birth of modern NMR spectroscopy, when Ernst and Anderson proposed using the discrete Fourier transform (DFT) to compute the spectrum from measurements of the free induction decay (FID). In retrospect their proposal for speeding up NMR was even more audacious than it appeared at the time, because they were unaware of the nearly contemporaneous publication of the Cooley-Tukey fast Fourier transform (FFT) algorithm (personal communication from R. Ernst to J.H.). With the proposal by Jeener to parametrically sample indirect time dimensions by recording multiple FIDs, the role of computation for obtaining multidimensional spectra was even more firmly entrenched. Invention followed necessity as the ability to resolve individual resonances for complex biomacromolecules that was enabled by multidimensional experiments led to the development of software for computer visualization and analysis of complicated spectra. Systematic use of nuclear Overhauser effects for solving the three-dimensional structure of a protein relied on software for optimizing the fit to an underdetermined set of distance restraints. Richard Ernst summarized the impact of computation in bio-NMR most succinctly in the title of his opening lecture at a 1990 NATO Advanced Research Workshop: “Without Computers, No Biological NMR”. In the proceedings volume, he would broaden this assertion to “No Modern NMR” (Ernst 1991).

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