Schrödinger Receptor Preparation

This protocol prepares an AtomStruct object containing a protein file to make it ready for Schrodinger tools using the Prepwizard Schrodinger utility. The protocol contains 4 sections with different parameters that define the receptor preparation, including protonation, energy minimization, ionization and tautomerization.

From Scipion Chem, we also provide the option of cleaning the structure from HETATM atoms and selecting specific chains from the input structure.

An additional option is included to manually perform this receptor preparation using prepwizard from Schrodinger’s GUI.

Input

Note

All parameters include a help button that gives further information for each of them.

Schrödinger Receptor Preparation form

The result of this protocol is an AtomStruct object containing the resulting maestro file of the receptor, ready for other Schrodinger tools.

Test

This protocol has an integrated test that can be run using the following command:

scipion3 tests pwchemSchrodinger.tests.main_wf.TestSchroProtPrep