Improvement on the Northby algorithm for molecular conformation: Better solutions

DOI10.1007/BF01099267zbMath0794.92025MaRDI QIDQ1327431

Guoliang Xue

Publication date: 4 September 1994

Published in: Journal of Global Optimization (Search for Journal in Brave)

zbMATH Keywords

molecular conformationdata structurestime complexityground stateslocal minimizertruncated Newton algorithmimproved algorithms\(n\)-atom cluster\(n\)-atom Lennard-Jones clustersbetter solutionslattice based search and optimization procedurelattice local minimizerLennard-Jones potential functionlower energy configurationsnearest neighbor potential functionNorthby algorithm

Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Computational methods for problems pertaining to biology (92-08) Other natural sciences (mathematical treatment) (92F05) Software, source code, etc. for problems pertaining to biology (92-04)

Related Items

Lower energy icosahedral atomic clusters with incomplete core, Archimedean polyhedron structure yields a lower energy atomic cluster, A genetic algorithm for Lennard-Jones atomic clusters, Fast evaluation of potential and force field in particle systems using a fair-split tree spatial structure, Optimal atomic-resolution structures of prion AGAAAAGA amyloid fibrils, Simple energy minimization for huge Lennard-Jones clusters by dramatic parameter reduction, Isotropic effective energy simulated annealing searches for low energy molecular cluster states

Uses Software

• tn

Cites Work

• Global optimization for molecular conformation problems
• Preconditioning of Truncated-Newton Methods
• A Quantitative Theory of Genetic Recombination and Chiasma Formation
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