A Branch‐and‐Prune algorithm for the Molecular Distance Geometry Problem
Leo Liberti, Carlile Lavor, Nelson Maculan · International Transactions in Operational Research · 2008
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.