DireX - Low-resolution Structure Refinement
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DireX performs efficient geometry-based conformational sampling of protein
structures under experimental restraints. It combines prior structural
information with experimental data through the Deformable Elastic Network
(DEN) approach which drastically reduces over-fitting.
Experimental restraints which can be used in the current version are:
- (Electron) Density Map (obtained e.g. from X-ray crystallography, Electron microscopy, or SAXS)
- Distance Restraints (e.g. from NMR or FRET experiments)
To get a first impression:
Watch a movie of fitting Elongation
factor 2 (EF-2) into an 8 Å density map.
Aug 8, 2019: New DireX version released (0.7.1):
Added a new turbo mode (use command line argument -turbo), which prevents
computing a new model map at each step. The mode uses only the target map
as a restraint as does not optimize the overlap of model map and
target map. This turbo mode target function is more similar to what
is used in MDFF.