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Automated Resonance Assignment Via Boolean Satisfiability and Quadratic Programming
- Sherman, Benjamin Canfield
- Advisor(s): Comandur, Seshadhri
Abstract
The community of researchers using nuclear magnetic resonance (NMR) spectroscopy to study the structure and dynamics of proteins are interested in solving the following problem. Let G and H be undirected graphs such that H is isomorphic to at least one subgraph of G. For each vertex v ∈ V (H), compute the set of vertices to which v is mapped by a subgraph isomorphism from H to a subgraph of G. This thesis introduces variations of this problem, reviews prior work, and proposes algorithmic and heuristic methods that outperform the incumbent state of the art on published benchmarks.
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