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Solving molecular distance geometry problems by global optimization algorithms

Andrea Grosso (grosso***at***di.unito.it)
Marco Locatelli (locatell***at***di.unito.it)
Fabio Schoen (fabio.schoen***at***unifi.it)

Abstract: 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 and a SDP based approach.

Keywords: Global Optimization, Distance Geometry, Multistart, Basin Hopping

Category 1: Global Optimization

Category 2: Global Optimization (Stochastic Approaches )

Category 3: Applications -- Science and Engineering (Biomedical Applications )


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Entry Submitted: 09/18/2006
Entry Accepted: 09/18/2006
Entry Last Modified: 09/18/2006

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