SASA calculation

This protocol uses BioPython to calculate the SASA (Solvent-Accessible Surface Area) for each residue in an AtomStruct.

Input

Note

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

SASA calculation form 1

SASA calculation form 2

The result of this protocol is an AtomStruct containing the SASA value for each reside of the receptor, which can be visualized in the Analyzed results window.

SASA calculation output 1

Additionally, the protocol can also output a SetOfSequenceROIs with those residues with SASA values higher/lower than a threshold. The user can preview the SASA values in the protocol to define the threshold.

SASA calculation output 2

Test

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

scipion3 tests pwchem.tests.tests_attributes.TestCalculateSASA