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Automated Adaptive Absolute alchemical Free Energy calculator
Python
134
14
Sire Molecular Simulations Framework
C++
98
24
Code and resources for the EPSRC BioSimSpace project.
Python
78
19
Software for automated processing of alchemical free energy calculations
Python
12
6
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Showing 10 of 101 repositories
EMLE_LJ_SI
Public
Figures and supporting data for "Atomic Environment Aware Lennard-Jones Parameterization for Electrostatic Embedding ML/MM Simulations""
michellab/EMLE_LJ_SI's past year of commit activity
Jupyter Notebook
0
0
0
0
Updated Nov 11, 2026
PCSK9-Macrocycle-FEP
Public
Data and scripts to reproduce the results of the associated PCSK9 macrocyclic peptide inhibitor FEP study.
michellab/PCSK9-Macrocycle-FEP's past year of commit activity
Python
1
MIT
0
0
0
Updated Nov 11, 2026
PyXDM
Public
Python package for calculating XDM (Exchange-hole Dipole Moment) multipole moments using multiple atoms-in-molecules (AIM) partitioning schemes.
michellab/PyXDM's past year of commit activity
Python
4
GPL-3.0
2
0
0
Updated Nov 10, 2026
michellab/PKD2_Function_In_Pi's past year of commit activity
Jupyter Notebook
0
0
0
0
Updated Nov 4, 2026
a3fe
Public
Automated Adaptive Absolute alchemical Free Energy calculator
michellab/a3fe's past year of commit activity
Python
134
GPL-3.0
14
17
1
Updated Oct 5, 2026
MolecularGluesBFE
Public
A collection of scripts for calculating ternary complex binding free energies
michellab/MolecularGluesBFE's past year of commit activity
Python
3
0
0
0
Updated Sep 7, 2026
Stapline
Public
A pipeline for the force field parameterisation and secondary structure analysis of stapled peptides
michellab/Stapline's past year of commit activity
Jupyter Notebook
7
GPL-3.0
3
0
1
Updated Sep 1, 2026
fes-ml
Public
Hybrid ML/MM free energy simulations.
michellab/fes-ml's past year of commit activity
Python
9
GPL-3.0
0
3
2
Updated Jul 10, 2026
michellab/CGRP_hydrocarbon_staples's past year of commit activity
Jupyter Notebook
1
GPL-3.0
0
0
0
Updated Mar 6, 2026
EMLE_HFE_SI
Public
Figures and supporting data for "Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations"
michellab/EMLE_HFE_SI's past year of commit activity
Jupyter Notebook
0
0
0
0
Updated Dec 3, 2025
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