Custom Python Scripts used to analyse MPro-substrate structural contacts
distance_map.py - calculates the c-alpha distances of two crystal structures
schrodinger_nonbonded_xtal.py - calculates electrostatic and van der Waals interaction between two crystal structures without missing atoms using the OPLS2005 force field
pair_align_xtal.py - superimposes sets of crystal structures based on custom atom selection
compute_substrate_envelope.py - computes substrate envelope based on superimposed crystal structures
Scripts written by Florian Leidner (florian.leidner@mpinat.mpg.de)
Contact:
Judy Huang
Sarah Zvornicanin
Celia Schiffer: