8 Mar 2021

Fitting Molecule To Map

Script module to fit molecular models to density maps, a process frequently called "docking".

FitMoleculeToMap-XtraFront

Using this module a molecular model (e.g., as imported from PDB) can be "docked" into a density map, i.e., a scalar field. Internally, the molecular model is converted to an electron density map using Pseudo Electron Density and then rigidly registered using Register Images. Quality and/or success of the alignment are highly dependent on the proper pre-alignment. For that, the module provides two automatic pre-alignment methods, namely aligning the centers or the principal axes. In general, however, pre-alignment is done using the Transform Editor. Press Apply to start fitting.