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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.

SUBMITTER: Adams PD

PROVIDER: S-EPMC8262117 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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

Adams Paul D PD Baker David D Brunger Axel T AT Das Rhiju R DiMaio Frank F Read Randy J RJ Richardson David C DC Richardson Jane S JS Terwilliger Thomas C TC

Annual review of biophysics 20130228

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 predicti ...[more]

PMID: 23451892

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Dataset Information

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

Publications

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

Similar Datasets

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