ABFE_workflow

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

OxCompBio

Materials for the oxford computational biochemistry course including python

WaterDock-2.0

WaterDock-2.0 implementation with Akshay Sridhar

WaterDock_pymol

pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)