Distance Geometry Optimization for Protein Structures

Distance Geometry Optimization for Protein Structures

We study the performance of the dgsol code for the solution of distance geometry problems with lower and upper bounds on distance constraints. The dgsol code uses only a sparse set of distance constraints, while other algorithms tend to work with a dense set of constraints either by imposing additio...

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Veröffentlicht in:Journal of global optimization 1999-10, Vol.15 (3), p.219
Hauptverfasser: Moré, Jorge J, Wu, Zhijun
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Sprache:eng
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Approximation
Geometry
Optimization algorithms
Optimization techniques
Proteins
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Wu, Zhijun
description We study the performance of the dgsol code for the solution of distance geometry problems with lower and upper bounds on distance constraints. The dgsol code uses only a sparse set of distance constraints, while other algorithms tend to work with a dense set of constraints either by imposing additional bounds or by deducing bounds from the given bounds. Our computational results show that protein structures can be determined by solving a distance geometry problem with dgsol and that the approach based on dgsol is significantly more reliable and efficient than multi-starts with an optimization code.
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subjects Approximation
Geometry
Optimization algorithms
Optimization techniques
Proteins
title Distance Geometry Optimization for Protein Structures
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