Novel Applications of Optimization to Molecule Design

  • J. C. Meza
  • T. D. Plantenga
  • R. S. Judson
Part of the The IMA Volumes in Mathematics and its Applications book series (IMA, volume 94)


We present results from the application of two conformational search methods: genetic algorithms (GA) and parallel direct search methods for finding all of the low energy conformations of a molecule that are within a certain energy of the global minimum. Genetic algorithms are in a class of biologically motivated optimization methods that evolve a population of individuals where individuals who are more “ fit ” have a higher probability of surviving into subsequent generations. The parallel direct search method (PDS) is a type of pattern search method that uses an adaptive grid to search for minima. In addition, we present a technique for performing energy minimization based on using a constrained optimization method.

Key words

global optimization constrained optimization nonlinear programming molecular conformation 


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Copyright information

© Springer Science+Business Media New York 1997

Authors and Affiliations

  • J. C. Meza
    • 1
  • T. D. Plantenga
    • 1
  • R. S. Judson
    • 1
  1. 1.Scientific Computing DepartmentMS 9214, Sandia National LaboratoriesLivermoreUSA

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