This repository contains utilities and scripts used to assess the strength of molecular glues via weighted ensemble simulation. It employs OpenMM as a molecular simulation engine and wepy as a weighted ensemble implementation.
glue_conda_env.yml : can be used to initialize a new conda environment
pkl_dump.py : a script for extracting OpenMM system and topology objects after setup with CHARMM-GUI
ppi_scale.py: a script to scale down the PPI by a factor of alpha
wepy_run.py : an example wepy run script for protein-protein unbinding in the presence of a glue