michellab

A pipeline for the force field parameterisation and secondary structure analysis of stapled peptides

A collection of scripts for calculating ternary complex binding free energies

Automated Adaptive Absolute alchemical Free Energy calculator

Hybrid ML/MM free energy simulations.

Python package for calculating XDM (Exchange-hole Dipole Moment) multipole moments using multiple atoms-in-molecules (AIM) partitioning schemes.

Figures and supporting data for "Atomic Environment Aware Lennard-Jones Parameterization for Electrostatic Embedding ML/MM Simulations""

Figures and supporting data for "Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations"

Inputs, results, and pipeline code for Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies manuscript.

Input files and instructions for reproducing results in the MDM2 alchemical side-chain mutation study