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Refinement of large structures by simultaneous minimization of energy and <i>R</i> factor
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1978
Year
Numerical AnalysisCrystal StructureEngineeringBiomolecular Structure PredictionMolecular BiologyStructural OptimizationEnergy MinimizationSimultaneous MinimizationCrystallographic Structure RefinementProtein FoldingStructure DeterminationProtein X-ray CrystallographyBiophysicsProtein ModelingStructural DesignStructural BiologyLarge StructuresSmall ProteinForm FindingStructural MechanicsMedicine
An improved method of crystallographic structure refinement, especially suitable for large molecules, is described, it is based on simultaneous minimization of a realistic potential-energy function and a crystallographic residual. The method has already proved its worth in the final stages of refinement of two structures; an application to crude wiremodel coordinates of a small protein is described and evaluated.