A Global Optimization Method for the Molecular Replacement Problem in X-ray Crystallography

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dc.contributor.authorJamrog, Diane C.en_US
dc.contributor.authorPhillips, George N. Jr.en_US
dc.contributor.authorTapia, Richard A.en_US
dc.contributor.authorZhang, Yinen_US
dc.date.accessioned2018-06-18T17:49:15Zen_US
dc.date.available2018-06-18T17:49:15Zen_US
dc.date.issued2002-06en_US
dc.date.noteJune 2002en_US
dc.description.abstractThe primary technique for determining the three-dimensional structure of a protein molecule is X-ray crystallography, from which the molecular replacement (MR) problem often arises as a critical step. The MR problem is a global optimization problem to locate an optimal position of a model protein, whose structure is similar to the unknown protein structure that is to be determined, so that at this position the model protein will produce calculated intensities closest to those observed from an X-ray crystallography experiment. Improving the applicability and robustness of MR methods is an important research topic because commonly used traditional MR methods, though often successful, have their limitations in solving difficult problems. We introduce a new global optimization strategy that combines a coarse-grid search, using a surrogate function, with extensive multi-start local optimization. A new MR code, called SOMoRe, based on this strategy is developed and tested on four realistic problems, including two difficult problems that traditional MR codes failed to solve directly. SOMoRe was able to solve each test problem without any complication, and SOMoRe solved a MR problem using a less complete model than the models required by three other programs. These results indicate that the new method is promising and should enhance the applicability and robustness of the MR methodology.en_US
dc.format.extent29 ppen_US
dc.identifier.citationJamrog, Diane C., Phillips, George N. Jr., Tapia, Richard A., et al.. "A Global Optimization Method for the Molecular Replacement Problem in X-ray Crystallography." (2002) <a href="https://hdl.handle.net/1911/101989">https://hdl.handle.net/1911/101989</a>.en_US
dc.identifier.digitalTR02-09en_US
dc.identifier.urihttps://hdl.handle.net/1911/101989en_US
dc.language.isoengen_US
dc.titleA Global Optimization Method for the Molecular Replacement Problem in X-ray Crystallographyen_US
dc.typeTechnical reporten_US
dc.type.dcmiTexten_US
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