Searching over a domain critical function: Recasting the phase problem of X-ray crystallography

This novel technique provides researchers with a powerful and practical tool to solve the phase problem in X-ray crystallography. The authors present a formulation of the phase problem in terms of a minimal function of phases and a new heuristic search algorithm called shake-and-bake for solving thi...

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Bibliographic Details
Published inProceedings of 9th IEEE Conference on Artificial Intelligence for Applications pp. 183 - 189
Main Authors Chang, C.-S., DeTitta, G., Hauptman, H., Miller, R., Thuman, P., Weeks, C.
Format Conference Proceeding
LanguageEnglish
Published IEEE Comput. Soc. Press 1993
Subjects
Antibiotics
Artificial intelligence
Chemicals
Computer science
Crystallography
Heuristic algorithms
Hypercubes
Master-slave
Microorganisms
X-ray diffraction
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Summary:This novel technique provides researchers with a powerful and practical tool to solve the phase problem in X-ray crystallography. The authors present a formulation of the phase problem in terms of a minimal function of phases and a new heuristic search algorithm called shake-and-bake for solving this minimal function. This algorithm is based on a hill climbing approach and a back-and-forth transformation between related spaces to utilize implicit chemical information. Since the shake-and-bake algorithm is computationally intensive, several parallel implementations have been explored. These implementations include master/slave multiple instruction/multiple data (MIMD) implementations on an Intel iPSC/860 Hypercube and a Thinking Machines Corporation CM-5. The experimental results indicate that this method is effective on structures, including three previously unknown structures in a variety of space groups.< >
ISBN:9780818638404
0818638400
DOI:10.1109/CAIA.1993.366612