CS-ROSETTA3

CS-ROSETTA3 generates three-dimensional protein models from NMR chemical shift data using the specified shifts 13Cα, 13Cβ, 13C', 15N, 1Hα, and 1Hν to inform structure prediction.

Key Features:

• Input Specificity: The tool exclusively uses selected NMR chemical shifts (13Cα, 13Cβ, 13C', 15N, 1Hα, and 1Hν) to inform protein model generation.
• Integration with WeNMR: CS-ROSETTA3 is integrated into the WeNMR project and participates in automated workflows for analysis of NMR and SAXS imaging data.
• Grid Computing Infrastructure: Calculations are distributed across a Grid computing infrastructure to provide enhanced computational power and handle complex jobs.

Scientific Applications:

• Protein structure prediction: Reconstruction of three-dimensional protein structures from backbone and side-chain NMR chemical shifts.
• NMR and SAXS data analysis: Use within workflows that combine NMR chemical shift information with SAXS imaging data for molecular structure analysis.
• Structural biology modeling: Support for diverse structural biology modeling tasks by distributing complex jobs across Grid resources.

Methodology:

Uses the specified NMR chemical shifts (13Cα, 13Cβ, 13C', 15N, 1Hα, 1Hν) as input to generate 3D protein models, with calculations distributed across a Grid computing infrastructure and executed within WeNMR automated workflows.