A Branch-And-Prune Algorithm For The Molecular Distance Geometry Problem

The Molecular Distance Geometry Problem consists in finding the positions in R of the atoms of a molecule, given some of the inter-atomic distances. We show that under an additional requirement on the given distances (which is realistic from the chemical point of view) 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