CcpNmr Analysis


What do you want CCPN to do?

CCPN is moving towards a new funding round. We would appreciate your help to tell us what we could be doing for you in our future work.

Please give an answer for the NMR group you are part of (and send only one answer per group).

Upcoming CCPN release - CcpNmr v3:
The first alpha release of CcpNmr v3 is going out now. By October 2016 we will have a completely re-written program with the following features:

• Modern, simplified interface, with drag-and-drop selection and native graphics styles
• A single work area instead of multiple pop-ups
• Automatic set-up, dropping a new spectrum file onto the canvas will view it immediately
• Undo facility, echoing of all commands, two-key shortcuts
• Designed for both liquid and solid state NMR, 1D and nD
• Simplified data structure and program interaction, with full documentation for writing macros
• No-hands data conversion from all major structure generation programs
based on the new NEF exchange format

The program will be divided in separate components for different tasks:

➢ ASSIGN: viewing and assignment for liquid and solid state NMR
➢ STRUCTURE: restraints, structure generation, violation analysis, ...
➢ CALCULATION: relaxation, titration, paramagnetic NMR, user-defined functions, ...
➢ SCREENING: activity screening
➢ METABOLOMICS: metabolomics analysis

    About your group

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    What features do you want to see in the future?

    Once the full release of CcpNmr v3 is out, we shall be looking to add more capabilities. Which features do you think are most important? (If not opinion about, please leave empty)
    Integration with Rosetta-type programs?
    Integration with ISD/IST
    Integrated analysis of docking calculations
    Combining multiple structure generation programs? 
    Integration with QM/MM?
    Integration with XPLOR/CNS for MD calculations
    Integrated analysis of dynamics trajectories, NMR measurements
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    Integration with shift prediction, validation against calculated shifts?
    Back-calculation of spectra for validation?
    Homology models in assignment and structure determination
    Fully automatic assignment / FLYA support?
    Analysing APSY / reduced dimen- sionality data?
    Viewing APSY / reduced dimen- sionality data? 
    Model Free type analysis?
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    Diffusion spectroscopy (DOSY)? 
    Integrated NMR processing? 
    Integrating NMR with SAXS/SANS, EM, X-ray, ... 
    Automatic assign- ment of unknown compounds from 1D/2D spectra?
    Interactive assign- ment of unknown compounds from 1D/2D spectra?
    Specialised support for nucleic acid NMR?
    Specialised support for carbohydrate NMR? 
    Additional support for solid state NMR
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    Integrated data tracking and support for 'Research Data Management'
    Support for multiple researchers working on the same project?
    Support for touchscreen devices?
    Future-proofing the CCPN code base so that it can be used by others?
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