Challenges of continuous global optimization in molecular structure prediction

DOI10.1016/J.EJOR.2005.08.033MaRDI QIDQ877606zbMATHOpenAlexFDO

Authors Gleb Beliakov, Kieran F. Lim

Publication date 3 May 2007

Published in European Journal of Operational Research (Search for Journal in Brave)

Full work available at URL http://hdl.handle.net/10536/DRO/DU:30007158

zbMATH Keywords

global optimizationnonlinear programmingbranch and boundcomputational chemistrymolecular conformation

Mathematics Subject Classification ID

Polyhedral combinatorics, branch-and-bound, branch-and-cut (90C57) Applications of mathematical programming (90C90) Nonconvex programming, global optimization (90C26) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• scientific article; zbMATH DE number 994348 (Why is no real title available?)
• scientific article; zbMATH DE number 2068028 (Why is no real title available?)
• scientific article; zbMATH DE number 757681 (Why is no real title available?)
• scientific article; zbMATH DE number 872150 (Why is no real title available?)
• A Sequential Method Seeking the Global Maximum of a Function
• Abstract convexity and global optimization
• An algorithm for finding the absolute extremum of a function
• Cutting angle method – a tool for constrained global optimization
• Cutting angle methods in global optimization
• Deterministic global optimization. Theory, methods and applications
• Extended cutting angle method of global optimization
• Fast algorithm for the cutting angle method of global optimization
• Geometry and combinatorics of the cutting angle method
• Global optimization in action. Continuous and Lipschitz optimization: algorithms, implementations and applications
• Global optimization with non-convex constraints. Sequential and parallel algorithms
• Handbook of global optimization
• Introduction to global optimization.
• Molecular Modeling of Proteins and Mathematical Prediction of Protein Structure
• Optimization in computational chemistry and molecular biology. Local and global approaches. Conference, Princeton Univ., Princeton, NJ, USA, May 7--9, 1999
• Voronoi diagrams in higher dimensions under certain polyhedral distance functions

Cited in

(4)

• scientific article; zbMATH DE number 1795196 (Why is no real title available?)
• A novel differential evolution algorithm using local abstract convex underestimate strategy for global optimization
• Global optimization for molecular conformation problems
• Implementation of novel methods of global and nonsmooth optimization: GANSO programming library

Describes a project that uses

Uses Software

• Global Optimization Toolbox For Maple
• LGO

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