michellab
Popular repositories Loading
-
-
-
FreeEnergyNetworkAnalysis
FreeEnergyNetworkAnalysis PublicSoftware for automated processing of alchemical free energy calculations
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 - Stapline Public
A pipeline for the force field parameterisation and secondary structure analysis of stapled peptides
michellab/Stapline’s past year of commit activity - 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 - CGRP_hydrocarbon_staples Public
michellab/CGRP_hydrocarbon_staples’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 - MDM2-PFEP Public
Input files and instructions for reproducing results in the MDM2 alchemical side-chain mutation study
michellab/MDM2-PFEP’s past year of commit activity
Top languages
Loading…
Most used topics
Loading…