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<i>MOLREP</i>: an Automated Program for Molecular Replacement
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1997
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Molecular ReplacementEngineeringStructural BioinformaticsBiomolecular Structure PredictionMedicineMolecular TechnologyComputational BiologyProtein X-ray CrystallographySynthetic BiologyMolecular BiologyAutomated ProgramProtein ModelingSystems BiologyPacking FunctionBioinformaticsStructural BiologyMolecular Diversity
MOLREP automates molecular replacement using novel data‑processing, rotational, and translational search strategies. It automatically selects parameters, scales data with Patterson origin peaks and a soft resolution cut‑off, and employs a full‑symmetry translation function combined with a packing function that incorporates information from already placed models. Experimental tests demonstrate MOLREP reliably finds correct solutions even in challenging cases.
MOLREP is an automated program for molecular replacement which utilizes effective new approaches in data processing and rotational and translational searching. These include an automatic choice of all parameters, scaling by Patterson origin peaks and soft resolution cut-off. One of the cornerstones of the program is an original full-symmetry translation function combined with a packing function. Information from the model already placed in the cell is incorporated in both translation and packing functions. A number of tests using experimental data proved the ability of the program to find the correct solution in difficult cases.