NMR assignment through linear programming

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.

Automated summary

Nuclear Magnetic Resonance (NMR) Spectroscopy is a key technique for protein structure determination, with a challenge being the assignment of resonance frequencies to atoms. The introduction of LIAN, a novel linear programming formulation, has led to state-of-the-art results in simulated and experimental datasets.