SimTK: DireX - Conformational Sampling under Low Resolution Restraints: File Release Notes and Changelog

DireX - Conformational Sampling under Low Resolution Restraints

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Release Name: 0.4 rev113

Release Notes

- MRC formatted density maps can now be read and written. - Added occupancy refinement as a means to account for reduced density due to high conformational flexibility. This is similar to B-factor refinement in crystallographic structure refinement. - Added capability for NCS (non-crystallographic symmetry) restraints to refine identical subunits. - Added capability for position restraints. - Use secondary structure information for DEN restraints and density map calculation. - Added options to resolve model overlap. !! IMPORTANT NOTE: The "den_kappa" parameter is now a value between 0 and 1 and NOT defined in percent anymore.

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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