Computational Experience with the Molecular Distance Geometry Problem
نویسندگان
چکیده
In this work we consider the molecular distance geometry problem, which can be defined as the determination of the three-dimensional structure of a molecule based on distances between some pairs of atoms. We address the problem as a nonconvex least-squares problem. We apply three global optimization algorithms (spatial Branch-and-Bound, Variable Neighbourhood Search, Multi Level Single Linkage) to two sets of instances, one taken from the literature and the other new.
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