Solving molecular distance geometry problems by global optimization algorithms

In this paper we consider global optimization algorithms based on multiple local searches for the Molecular Distance Geometry Problem (MDGP). Three distinct approaches (Multistart, Monotonic Basin Hopping, Population Basin Hopping) are presented and for each of them a computational analysis is performed. The results are also compared with those of two other approaches in the literature, the DGSOL approach (Moré, Wu in J. Glob. Optim. 15:219–234, 1999) and a SDP based approach (Biswas et al. in An SDP based approach for anchor-free 3D graph realiza- tion, Technical Report, Operations Research, Stanford University, 2005).