NMR Assignment through Linear Programming

08/09/2020
by   Jose F. S. Bravo-Ferreira, et al.
0

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. We present a novel linear programming formulation of the problem which gives state-of-the-art results in simulated and experimental datasets.

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