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FreeEnergyNetworkAnalysis
FreeEnergyNetworkAnalysis PublicSoftware for automated processing of alchemical free energy calculations
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Showing 10 of 94 repositories
- 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 - emle-bespoke Public
A package for training and patching EMLE models, with routines for fitting LJ parameters.
michellab/emle-bespoke’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 - 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 - Stapline Public
A pipeline for the force field parameterisation and secondary structure analysis of stapled peptides
michellab/Stapline’s past year of commit activity - CCmetaD Public
michellab/CCmetaD’s past year of commit activity
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