Pinned Repositories
a3fe
Automated Adaptive Absolute alchemical Free Energy calculator
AMMo
BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
BioSimSpaceTutorials
bssccpbiosim2022
Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week
ccgbsa
Simulations of coiled coils with OpenMM
freenrgworkflows
Software for automated processing of alchemical free energy calculations
hybrid_FEP-ML
RBFENN
Sire
Sire Molecular Simulations Framework
michellab's Repositories
michellab/Sire
Sire Molecular Simulations Framework
michellab/BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
michellab/a3fe
Automated Adaptive Absolute alchemical Free Energy calculator
michellab/BioSimSpaceTutorials
michellab/bssccpbiosim2022
Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week
michellab/freenrgworkflows
Software for automated processing of alchemical free energy calculations
michellab/hybrid_FEP-ML
michellab/RBFENN
michellab/ccgbsa
Simulations of coiled coils with OpenMM
michellab/AMMo
michellab/Multiple-Distance-Restraints
michellab/Stapline
A pipeline project for understanding and predict secondary structure of stapled peptides using REMD
michellab/Automated-ABFE-Paper
Inputs and code to reproduce the results and analysis from "Automated Adaptive Absolute Binding Free Energy Calculations"
michellab/bgflow
Boltzmann Generators and Normalizing Flows in PyTorch
michellab/BioSimSpaceCloud
Files used to put BioSimSpace onto the cloud (via Fn functions)
michellab/BioSimSpaceWebsite
Files needed to configure the BioSimSpace website and associated Jupyter notebooks on Kubernetes
michellab/MDM2-D2O-paper
Conformational ensembles from the MDM2 disorder-to-order mutants study
michellab/RBFE-Benchmark
michellab/cov2-s-pep
Datasets, code and docs related to the SARS-CoV-2-S peptide project
michellab/Custom_residus_parametrization
michellab/bgflowexperiments
Experiments with Boltzmann Generators
michellab/EspalomaFFComparison
michellab/idpabfe
Scripts and datasets associated with alchemical ABFE and MSM ligand binding study to disordered c-Myc
michellab/kcombu_bss
Fork of the kcombu (BSD) program, aiming to make this easier to install on the range of platforms supported by BioSimSpace
michellab/Lomap_2021
michellab/MDM2-DG_paper
Data and code to reproduce results in MDM2 disorder-order transition paper
michellab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
michellab/RNA_AFE
RNA AFE analysis for BSc Project
michellab/SireUnitTests
michellab/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks