Journal of Global Optimization

, Volume 43, Issue 2, pp 207–218

Double variable neighbourhood search with smoothing for the molecular distance geometry problem

  • Leo Liberti
  • Carlile Lavor
  • Nelson Maculan
  • Fabrizio Marinelli
Article

DOI: 10.1007/s10898-007-9218-1

Cite this article as:
Liberti, L., Lavor, C., Maculan, N. et al. J Glob Optim (2009) 43: 207. doi:10.1007/s10898-007-9218-1

Abstract

We discuss the geometrical interpretation of a well-known smoothing operator applied to the Molecular Distance Geometry Problem (MDGP), and we then describe a heuristic approach based on Variable Neighbourhood Search on the smoothed and original problem. This algorithm often manages to find solutions having higher accuracy than other methods. This is important as small differences in the objective function value may point to completely different 3D molecular structures.

Keywords

Molecular conformationDistance geometryGlobal optimizationGlobal continuationVariable neighbourhood searchSmoothing

Copyright information

© Springer Science+Business Media LLC 2007

Authors and Affiliations

  • Leo Liberti
    • 1
  • Carlile Lavor
    • 2
  • Nelson Maculan
    • 3
  • Fabrizio Marinelli
    • 1
  1. 1.École Polytechnique, LIXPalaiseauFrance
  2. 2.Department of Applied Mathematics (IMECC-UNICAMP)State University of CampinasCampinasBrazil
  3. 3.COPPE – Systems EngineeringFederal University of Rio de JaneiroRio de Janeiro-RJBrazil