On the Application of the Minimal Principle to Solve Unknown Structures

• Published in: Science (American Association for the Advancement of Science) Vol. 259; no. 5100; pp. 1430 - 1433
• Main Authors: Miller, Russ, DeTitta, George T., Jones, Rob, Langs, David A., Weeks, Charles M., Hauptman, Herbert A.
• Format: Journal Article
• Language: English
• Published: Washington, DC American Society for the Advancement of Science 05.03.1993; American Association for the Advancement of Science
• Subjects: Algorithms; Atoms; Condensed matter: structure, mechanical and thermal properties; Crystal structure; Crystallography; Crystals; Electrical phases; Exact sciences and technology; Experimentation; Fourier transformations; Mathematics; methodology; Models, Theoretical; Molecular Structure; Physics; proteins; Quartets; Structure of solids and liquids; crystallography; Variational principles; X-Ray Diffraction; X-ray diffraction and scattering; Direct method; Minimal variance; Computer program; Functional minimization; Structure resolution; Structural invariant; Theoretical study; Amplitude phase; X ray diffraction

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 applie...