ARIAweb

ARIAweb performs automated NMR structure calculation by assigning nuclear Overhauser enhancement (NOE) data and computing macromolecular three-dimensional structures using the ARIA (Ambiguous Restraints for Iterative Assignment) methodology.

Key Features:

• Automated NOE assignment: Automates assignment of nuclear Overhauser enhancement (NOE) data for NMR structure determination.
• ARIA integration: Implements the ARIA (Ambiguous Restraints for Iterative Assignment) methodology for assignment and restraint handling.
• Iterative ambiguous restraint refinement: Utilizes ambiguous restraints derived from NOE data to iteratively compute and refine macromolecular structures.
• Analysis and visualization: Provides tools for visualization and analysis of 3D structural models generated from NMR data.
• Data conversion and setup: Supports data conversion and setup processes required for structure calculation workflows.
• CCPN data model integration: Incorporates the object-oriented CCPN data model to facilitate transfer of NMR data between software packages.

Scientific Applications:

• Structural genomics: Supports structural genomics projects that require atomic-resolution macromolecular structures from NMR data.
• Protein structure determination: Facilitates elucidation of protein structures in solution using NOE-derived restraints.
• Macromolecular dynamics studies: Enables analysis of conformational variability and dynamics from NMR-derived structural ensembles.
• Drug design and development: Assists structural characterization of target molecules to inform rational drug design.

Methodology:

Iterative structure calculation using ambiguous restraints derived from NOE data with automated NOE assignment via the ARIA methodology; CCPN object-oriented data model used for NMR data integration.