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arXiv · 2008.03641

NMR Assignment through Linear Programming

Jose F. S. Bravo-Ferreira·David Cowburn·Yuehaw Khoo·Amit Singer
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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.

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Jose F. S. Bravo-Ferreira, David Cowburn, Yuehaw Khoo, Amit Singer. 2020-08-09. NMR Assignment through Linear Programming. https://arxiv.org/abs/2008.03641

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