NMR assignment through linear programming

José F.S. Bravo-Ferreira, David Cowburn, Yuehaw Khoo, Amit Singer

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
JournalJournal of Global Optimization
DOIs
StateAccepted/In press - 2021

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Management Science and Operations Research
  • Control and Optimization
  • Applied Mathematics

Keywords

  • Linear programming relaxation
  • NMR spectroscopy
  • Resonance assignment problem
  • Shortest path problem

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