Math @ Duke
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Publications [#336328] of Bruce R. Donald
Papers Published
- Lavor, C; Liberti, L; Donald, B; Worley, B; Bardiaux, B; Malliavin, TE; Nilges, M, Minimal NMR distance information for rigidity of protein graphs,
Discrete Applied Mathematics
(April, 2018) [doi]
(last updated on 2018/09/27)
Abstract: © 2018 Elsevier B.V. Nuclear Magnetic Resonance (NMR) experiments provide distances between nearby atoms of a protein molecule. The corresponding structure determination problem is to determine the 3D protein structure by exploiting such distances. We present a new order on the atoms of the protein, based on information from the chemistry of proteins and NMR experiments, which allows us to formulate the problem as a combinatorial search. Additionally, this order tells us what kind of NMR distance information is crucial to understand the cardinality of the solution set of the problem and its computational complexity.
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