DOI: 10.1093/proeng/gzg011 On the structural complexity of a protein

The determination of the configuration of a protein in three-dimensional (3D) space constitutes one of the major challenges in molecular biology research today. A method consists in choosing a protein structure from a database that minimizes an energy function. First, we model the problem in terms of dynamic programming and show that the determination of the order in which the variables must be considered to minimize the time complexity is an NP-hard problem. Second, we propose a new decomposition algorithm of the threading problem that is based on the connectivity of the graph induced by the 3D structure of a protein. Our decomposition could be used to solve the threading problem. The goal in this paper is to evaluate the intrinsic complexity of 3D structure, which can be viewed as information that may be incorporated into a solution method. It provides two indexes of complexity (time and space) and determines in polynomial time complex components of the 3D structure of a protein