Lavor Carlile, Liberti Leo, Donald Bruce, Worley Bradley, Bardiaux Benjamin, Malliavin Thérèse E, Nilges Michael
University of Campinas (IMECC-UNICAMP), 13081-970, Campinas - SP, Brazil.
CNRS LIX, École Polytechnique, 91128 Palaiseau, France.
Discrete Appl Math. 2019 Mar 15;256:91-104. doi: 10.1016/j.dam.2018.03.071. Epub 2018 Apr 26.
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.
核磁共振（NMR）实验可提供蛋白质分子中相邻原子之间的距离。相应的结构测定问题是通过利用这些距离来确定蛋白质的三维结构。我们基于来自蛋白质化学和NMR实验的信息，提出了一种关于蛋白质原子的新排序方法，这使我们能够将该问题表述为组合搜索。此外，这种排序方法还能告诉我们，哪种NMR距离信息对于理解问题解集的基数及其计算复杂度至关重要。
