A Branch-and-Prune algorithm for the Molecular Distance Geometry Problem

Abstract

The Molecular Distance Geometry Problem consists in finding the positions in of the atoms of a molecule, given some of the inter-atomic distances. We show that under an additional requirement on the given distances this can be transformed to a combinatorial problem. We propose a Branch-and-Prune algorithm for the solution of this problem and report on very promising computational results. © 2017 Wiley. All rights reserved.