Sallaume Silas, Martins Simone de Lima, Ochi Luiz Satoru, Da Silva Warley Gramacho, Lavor Carlile, Liberti Leo
Departamento de Ciência da Computação, Faculdades Thathi, Araçatuba - SP, Brazil.
Int J Bioinform Res Appl. 2013;9(3):261-70. doi: 10.1504/IJBRA.2013.053606.
Some information about protein structure can be obtained by using Nuclear Magnetic Resonance (NMR) techniques, but they provide only a sparse set of distances between atoms in a protein. The Molecular Distance Geometry Problem (MDGP) consists in determining the three-dimensional structure of a molecule using a set of known distances between some atoms. Recently, a Branch and Prune (BP) algorithm was proposed to calculate the backbone of a protein, based on a discrete formulation for the MDGP. We present an extension of the BP algorithm that can calculate not only the protein backbone, but the whole three-dimensional structure of proteins.
通过使用核磁共振（NMR）技术可以获得一些关于蛋白质结构的信息，但这些技术仅能提供蛋白质中原子间稀疏的距离集合。分子距离几何问题（MDGP）在于利用一些原子间已知的距离集合来确定分子的三维结构。最近，基于MDGP的离散公式，提出了一种分支修剪（BP）算法来计算蛋白质的主链。我们提出了BP算法的一种扩展，它不仅可以计算蛋白质主链，还能计算蛋白质的整个三维结构。
