title: Advances, interactions, and future developments in the CNS, Phenix, and Rosetta structural biology software systems.
abstract: Advances in our understanding of macromolecular structure come from experimental methods, such as X-ray crystallography, and also computational analysis of the growing number of atomic models obtained from such experiments. The later analyses have made it possible to develop powerful tools for structure prediction and optimization in the absence of experimental data. In recent years, a synergy between these computational methods for crystallographic structure determination and structure prediction and optimization has begun to be exploited. We review some of the advances in the algorithms used for crystallographic structure determination in the Phenix and Crystallography & NMR System software packages and describe how methods from ab initio structure prediction and refinement in Rosetta have been applied to challenging crystallographic problems. The prospects for future improvement of these methods are discussed.
authors: Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. PDAdams@lbl.gov
authors: Paul D
authors: PD
authors: Adams
authors: David
authors: D
authors: Baker
authors: Axel T
authors: AT
authors: Brunger
authors: Rhiju
authors: R
authors: Das
authors: Frank
authors: F
authors: DiMaio
authors: Randy J
authors: RJ
authors: Read
authors: David C
authors: DC
authors: Richardson
authors: Jane S
authors: JS
authors: Richardson
authors: Thomas C
authors: TC
authors: Terwilliger
mesh_terms: D000465:Algorithms; D000818:Animals; D018360:Crystallography, X-Ray; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011506:Proteins / Q000737:chemistry*; D012313:RNA / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins; D012313:RNA