Abstract
An improved method of crystallographic structure refinement, especially suitable for large molecules, is described, it is based on simultaneous minimization of a realistic potential-energy function and a crystallographic residual. The method has already proved its worth in the final stages of refinement of two structures; an application to crude wiremodel coordinates of a small protein is described and evaluated.
Keywords
MinificationEnergy minimizationResidualEnergy (signal processing)Function (biology)Computer scienceAlgorithmCrystallographyMaterials scienceChemistryComputational chemistryMathematicsMathematical optimizationStatistics
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Publication Info
- Year
- 1978
- Type
- article
- Volume
- 34
- Issue
- 6
- Pages
- 931-935
- Citations
- 357
- Access
- Closed
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Cite This
A. Jack,
Michael Levitt
(1978).
Refinement of large structures by simultaneous minimization of energy and <i>R</i> factor.
Acta Crystallographica Section A
, 34
(6)
, 931-935.
https://doi.org/10.1107/s0567739478001904
Identifiers
- DOI
- 10.1107/s0567739478001904