The interval Branch‐and‐Prune algorithm for the discretizable molecular distance geometry problem with inexact distances

The interval Branch‐and‐Prune algorithm for the discretizable molecular distance geometry problem with inexact distances

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Article ID: iaor20134035
Volume: 56
Issue: 3
Start Page Number: 855
End Page Number: 871
Publication Date: Jul 2013
Journal: Journal of Global Optimization
Authors: , ,
Keywords: search
Abstract:

The Distance Geometry Problem in three dimensions consists in finding an embedding in 3 equ1 of a given nonnegatively weighted simple undirected graph such that edge weights are equal to the corresponding Euclidean distances in the embedding. This is a continuous search problem that can be discretized under some assumptions on the minimum degree of the vertices. In this paper we discuss the case where we consider the full‐atom representation of the protein backbone and some of the edge weights are subject to uncertainty within a given nonnegative interval. We show that a discretization is still possible and propose the iBP algorithm to solve the problem. The approach is validated by some computational experiments on a set of artificially generated instances.

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