Minimal NMR distance information for rigidity of protein graphs
 

Minimal NMR distance information for rigidity of protein graphs

Publication date: Available online 26 April 2018
Source:Discrete Applied Mathematics</br>
Author(s): Carlile Lavor, Leo Liberti, Bruce Donald, Bradley Worley, Benjamin Bardiaux, Thérèse E. Malliavin, Michael Nilges</br>
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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