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SculptorCNS: Analysis of 5 Nuclear Magnetic Resonance (NMR) orientational constraints

Published on 5 February 2019



Implied laboratory
Protein Dynamics and Flexibility By NMR Group (FDP)
Institute of Structural Biology (IBS)
Scientific context
The determination of the protein structures by NMR has changed with the use of orientational constraints. Those of particular interest to the FDP team are:
- Residual dipolar couplings
- Residual Chemical Shift Anisotropy
- Paramagnetic Residual Dipolar Couplings
- Paramagnetic Pseudocontact Shifts
- Curie-Dipole Cross Correlated Relaxation
- R2/R1 Auto-Relaxation Rates
Description of the project
These constraints have been integrated into the dynamic molecular CNS program (university of Yale). These integration has yielded to a « patch » for the CNS program. The last version of this patch can be downloaded on the IBS website.
Used technologies
Patch developed with Fortran 77.