Abstract
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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Lavor, C., Liberti, L., Maculan, N. (2006). Computational Experience with the Molecular Distance Geometry Problem. In: Pintér, J.D. (eds) Global Optimization. Nonconvex Optimization and Its Applications, vol 85. Springer, Boston, MA . https://doi.org/10.1007/0-387-30927-6_9
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DOI: https://doi.org/10.1007/0-387-30927-6_9
Publisher Name: Springer, Boston, MA
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