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FreeEnergyNetworkAnalysis
FreeEnergyNetworkAnalysis PublicSoftware for automated processing of alchemical free energy calculations
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Showing 10 of 97 repositories
- 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 - 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 - CGRP_hydrocarbon_staples Public
michellab/CGRP_hydrocarbon_staples’s past year of commit activity - RBFE-Benchmark Public
Inputs, results, and pipeline code for Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies manuscript.
michellab/RBFE-Benchmark’s past year of commit activity - ABFE_MolecularGlues_Project Public
Data and scripts for the summer project: "Absolute Binding Free Energy Calculations of Bivalent Molecular Glues"
michellab/ABFE_MolecularGlues_Project’s past year of commit activity
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