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Molecular dynamics applied to X-ray structure refinement
1The Howard Hughes Medical Institute, Departments of Molecular and Cellular Physiology, Neurology and Neurological Sciences, Stanford University, 1201 Welch Road, Stanford, California 94305, USA. axel.brunger@stanford.edu
Accounts of Chemical Research
|June 19, 2002
Abstract:
Simulated annealing, in the form of temperature-controlled molecular dynamics, has been successfully applied to macromolecular X-ray structure optimization. The theory and practice of the method are reviewed, and some recent improvements are described.