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Challenges of continuous global optimization in molecular structure prediction
journal contribution
posted on 2007-09-16, 00:00 authored by Gleb BeliakovGleb Beliakov, Kieran LimKieran LimThe molecular geometry, the three dimensional arrangement of atoms in space, is a major factor determining the properties and reactivity of molecules, biomolecules and macromolecules. Computation of stable molecular conformations can be done by locating minima on the potential energy surface (PES). This is a very challenging global optimization problem because of extremely large numbers of shallow local minima and complicated landscape of PES. This paper illustrates the mathematical and computational challenges on one important instance of the problem, computation of molecular geometry of oligopeptides, and proposes the use of the Extended Cutting Angle Method (ECAM) to solve this problem.
ECAM is a deterministic global optimization technique, which computes tight lower bounds on the values of the objective function and fathoms those part of the domain where the global minimum cannot reside. As with any domain partitioning scheme, its challenge is an extremely large partition of the domain required for accurate lower bounds. We address this challenge by providing an efficient combinatorial algorithm for calculating the lower bounds, and by combining ECAM with a local optimization method, while preserving the deterministic character of ECAM.
ECAM is a deterministic global optimization technique, which computes tight lower bounds on the values of the objective function and fathoms those part of the domain where the global minimum cannot reside. As with any domain partitioning scheme, its challenge is an extremely large partition of the domain required for accurate lower bounds. We address this challenge by providing an efficient combinatorial algorithm for calculating the lower bounds, and by combining ECAM with a local optimization method, while preserving the deterministic character of ECAM.
History
Journal
European journal of operational researchVolume
181Issue
3Pagination
1198 - 1213Publisher
Elsevier BVLocation
Amsterdam, The NetherlandsPublisher DOI
ISSN
0377-2217eISSN
1872-6860Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2006, Elsevier B.V.Usage metrics
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