Grant's method, called «iterative structure factor retrieval,» allows scientists to reconstruct not only the three - dimensional phases but also the three - dimensional intensities which are lost in solution scattering experiments as the molecules tumble randomly in solution. (sciencedaily.com)
Molecular dynamics was used to refine macromolecular structures by incorporating the difference between the observed crystallographic structure factor amplitude and that calculated from an assumed atomic model into the total energy of the system. (science.sciencemag.org)
This includes the development of new algorithms for indexing and structure factor refinement as well as phase determination. (bioxfel.org)