AnalysisStructure provides tools to assist with the structure calculation stage of biomolecular NMR projects. Still at the alpha-release stage, we are in the process of testing our first features with users. Once fully developed, this part of the program will include integrated setup of structure calculations for multiple structure calculation programs, import of results including quality scores, accurate violation analysis, links to structure viewers, integrated access to structure validation programs, flexible graph generation and more.
We are actively working with the developers of XPLOR-NIH, ARIA and CYANA to ensure that we can seamlessly import and export data to these programs. We are doing this via the new NMR Exchange Format (NEF) which allows accurate exchange of a wide range of information.
Link to PyMol
Automatically view your restraints on a structure in PyMol.
Restraint and Violation Analysis
Use our Violation and Restraint tables to link directly to associated peaks and compare violations from different calculations.