NMR Assignment through Linear Programming.

José F S Bravo-FerreiraDavid CowburnYuehaw KhooAmit Singer

Published in: Journal of global optimization : an international journal dealing with theoretical and computational aspects of seeking global optima and their applications in science, management and engineering (2021)

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.

Keyphrases

magnetic resonance
high resolution
solid state
contrast enhanced
molecular dynamics
neural network
energy transfer
rna seq
mass spectrometry
dual energy
single cell
binding protein
small molecule