I'm a PhD student @michellab developing methods for alchemical free energy calculations (especially absolute binding free energy calculations).

Some of my scientific projects:

• Robust automated equilibration detection for molecular simulation
• Automated adaptive alchemical absolute binding free energy calculations
• Correcting molecular mechanics alchemical free energy calculations using machine learning potentials
• Comparing receptor-ligand restraint schemes for alchemical absolute binding free energy calculations (and publication)

Some of my (mainly) python code projects and contributions:

Contributed To

• BioSimSpace: An interoperable Python framework for biomolecular simulation
• BioSimSpace Tutorials: Contributed the ABFE tutorials
• Sire: A molecular modelling framework

Personal Projects

• A3FE: A package for running automated, adaptive, absolute binding free energy calculations
• RED: A package for robust equilibration detection for molecular simulation
• maize-biosimspace: BioSimSpace nodes for the maize workflow manager

Personal Miniprojects

• SQUID: An interactive display for squeue
• K2DG: Simple CLI tool for converting binding affinities and dissociation constants
• K2DG Streamlit App: Streamlit app for K2DG