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/jedi-utilities
Collection of script to facilitate the setup and analysis of simulations performed with the JEDI collective variable
michellab/Cluster
This repository is used for tracking any issues regarding the cluster
michellab/KL_allostery
michellab/aMD-MD-MSM_analysis
Set of Scripts used to analyse data and produce some of the results in Juarez-Jimenez et.al. Chem. Sci. 2020, 11, 2670
michellab/bss_fep_advanced_tut_bg
example workflow of FEP using BSS
michellab/CypAcatalysis_input
michellab/D3R2018
michellab/Host-guest_systems
michellab/plumed2
Development version of plumed 2
michellab/REST1_Stapled_Peptides
Solute tempering protocol for Stapled peptides helical content determination
michellab/XChem-examples
michellab/eMD-VR-inputs
Starting structures for the eMD-VR prototype simulations reported in
michellab/ABFEconv
protocols for adaptive sampling of absolute binding free energy cals
michellab/afe_network_gen
Project repository for generating statistically optimal perturbation network using machine-learned perturbation difficulties.
michellab/amberfepcyclophilins
Masters Project for RBFE calculations for cyclophilins
michellab/BioSimSpace_examples
michellab/BioSimSpace_Tutorial
michellab/bssopenffhack
Exploring interoperability of BioSimSpace and OpenFF toolkits
michellab/chargingcorrections
Scripts and protocols for charging free energies correction project
michellab/D3RGC4_paper
LiveComms write up of D3R GC results
michellab/dd_networkgen
michellab/ddGlearn
michellab/flipMC
Project on MD/MC sampling for binding mode flips
michellab/hydra
experiments on learning correction terms for hydration free energy calculations
michellab/prepareFEP-test
Dataset to validate FEP mapping code in BioSimSpace
michellab/qube-somd
Scripts and datasets to validate implementation of the QUBE forcefield in SOMD
michellab/qube_project
michellab/Siamese-RNN-Self-Attention
Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction
michellab/somdbenchmarkcycles
michellab/thermo_length