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 language | English (US) |
|---|---|
| Pages (from-to) | 3-28 |
| Number of pages | 26 |
| Journal | Journal of Global Optimization |
| Volume | 83 |
| Issue number | 1 |
| DOIs | |
| State | Published - May 2022 |
All Science Journal Classification (ASJC) codes
- Control and Optimization
- Applied Mathematics
- Computer Science Applications
- Management Science and Operations Research
Keywords
- Linear programming relaxation
- NMR spectroscopy
- Resonance assignment problem
- Shortest path problem