NMR assignment through linear programming

José F. S. Bravo-Ferreira (), David Cowburn (), Yuehaw Khoo () and Amit Singer ()
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José F. S. Bravo-Ferreira: PACM, Princeton University
David Cowburn: Albert Einstein College of Medicine
Yuehaw Khoo: University of Chicago
Amit Singer: Princeton University

Journal of Global Optimization, 2022, vol. 83, issue 1, No 2, 3-28

Abstract: Abstract Nuclear Magnetic Resonance (NMR) Spectroscopy is the second most used technique (after X-ray crystallography) for structural determination of proteins. A computational challenge in this technique involves solving a discrete optimization problem that assigns the resonance frequency to each atom in the protein. This paper introduces LIAN (LInear programming Assignment for NMR), a novel linear programming formulation of the problem which yields state-of-the-art results in simulated and experimental datasets.

Keywords: NMR spectroscopy; Shortest path problem; Resonance assignment problem; Linear programming relaxation (search for similar items in EconPapers)
Date: 2022
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Citations: View citations in EconPapers (1)

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DOI: 10.1007/s10898-021-01004-3

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