MPro-Xray-Analysis

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

qiuyu.huang@umassmed.edu

Sarah Zvornicanin

sarah.duggan@umassmed.edu

Celia Schiffer:

celia.schiffer@umassmed.edu