Introduction to macromolecular refinement.
The process of refinement is such a large problem in function minimization that even the computers of today cannot perform the calculations to properly fit X-ray diffraction data. Each of the refinement packages currently under development reduces the difficulty of this problem by utilizing a unique combination of targets, assumptions, and optimization methods. This chapter summarizes the basic methods and underlying assumptions in the commonly used refinement packages. This information can guide the selection of a refinement package that is best suited for a particular refinement project.
Tronrud
Dale E
DE
Institute of Molecular Biology, Howard Hughes Medical Institute, University of Oregon, Eugene, OR, USA.
D001499:Bayes Theorem; D003461:Crystallography / Q000379:methods*; D016013:Likelihood Functions; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular
D046911:Macromolecular Substances