NMR Assignment through Linear Programming
This addresses a key bottleneck in protein structural determination for researchers in structural biology, though it appears incremental as it builds on existing optimization methods.
The paper tackles the computational challenge of assigning resonance frequencies to atoms in proteins using NMR spectroscopy by introducing LIAN, a linear programming formulation that achieves state-of-the-art results on simulated and experimental datasets.
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.