ICCOPT 2013 Talk, Room 1.6, Thursday, August 1, 11:00-12:30

 Speaker: Agostinho Agra, University of Aveiro, Portugal
 Title: Discrete approaches to the molecular distance geometry problem
 Co-authors: Rosa Figueiredo, Carlile Clavor, António Pereira, Nelson MaculanCristina Requejo

 Abstract:
Scientific Program

We consider the Molecular Distance Geometry Problem (MDGP) that arises in nuclear magnetic resonance spectroscopy analysis, which provides a set of inter-atomic distances for certain pairs of atoms of a given protein. Considering this set of distances, the MDGP consists in finding an embedding in $R^3$ of the molecule atoms. We propose and discuss three different approaches to the MDGP based on a discretization of the solution space. Two of them use integer programming approaches and the third is a constraint programming approach. We compare the three approaches for a set of small size instances. Furthermore we discuss how such approaches can be used to improve branch and prune schemes to solve the MDGP.


 Talk in: Organized Session Thu.B.16 Distance geometry and applications
 Cluster: Global optimization and mixed-integer programming


 Go to: Thu.B
 Go to: unframed Scientific Program

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