Molecular dynamics applied to X-ray structure refinement.
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.
Brunger
Axel T
AT
The 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
Adams
Paul D
PD
D001704:Biopolymers / Q000737:chemistry*; D003198:Computer Simulation; D015394:Molecular Structure; D009038:Motion; D013696:Temperature; D014961:X-Ray Diffraction / Q000379:methods*
D001704:Biopolymers