Advances, interactions, and future developments in the CNS, Phenix, and Rosetta structural biology software systems.


Journal Article (Review)

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.

Full Text

Duke Authors

Cited Authors

  • Adams, PD; Baker, D; Brunger, AT; Das, R; DiMaio, F; Read, RJ; Richardson, DC; Richardson, JS; Terwilliger, TC

Published Date

  • 2013

Published In

Volume / Issue

  • 42 /

Start / End Page

  • 265 - 287

PubMed ID

  • 23451892

Pubmed Central ID

  • 23451892

Electronic International Standard Serial Number (EISSN)

  • 1936-1238

Digital Object Identifier (DOI)

  • 10.1146/annurev-biophys-083012-130253


  • eng

Conference Location

  • United States