Science · 1993 · 156 citations · 8 references
Natural SciencesChemistryComputational ChemistryComputational MechanicsOptimizationAb Initio MethodsHeuristic OptimizationParametric OptimizationStructural ElucidationStructural RefinementStructure DeterminationAb Initio Structure SolutionCrystal Structure DeterminationMolecular Structure DeterminationParametric Structural OptimizationStructural DeterminationStructure Solution
The Shake-and-Bake method of structure determination is a new direct methods phasing algorithm based on a minimum-variance, phase invariant residual, which is referred to as the minimal principle. Previously, the algorithm had been applied only to known structures. This algorithm has now been applied to two previously unknown structures that contain 105 and 110 non-hydrogen atoms, respectively. This report focuses on (i) algorithmic and parametric optimizations of Shake-and-Bake and (ii) the determination of two previously unknown structures. Traditional tangent formula phasing techniques were unable to unravel these two new structures.
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