michellab

Sire

Sire Molecular Simulations Framework

BioSimSpace

Code and resources for the EPSRC BioSimSpace project.

a3fe

Automated Adaptive Absolute alchemical Free Energy calculator

BioSimSpaceTutorials

bssccpbiosim2022

Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week

freenrgworkflows

Software for automated processing of alchemical free energy calculations

RBFENN

ccgbsa

Simulations of coiled coils with OpenMM

AMMo

Automated-ABFE-Paper

Inputs and code to reproduce the results and analysis from "Automated Adaptive Absolute Binding Free Energy Calculations"

Multiple-Distance-Restraints

Stapline

A pipeline project for understanding and predict secondary structure of stapled peptides using REMD

bgflow

Boltzmann Generators and Normalizing Flows in PyTorch

BioSimSpaceCloud

Files used to put BioSimSpace onto the cloud (via Fn functions)

BioSimSpaceWebsite

Files needed to configure the BioSimSpace website and associated Jupyter notebooks on Kubernetes

MDM2-D2O-paper

Conformational ensembles from the MDM2 disorder-to-order mutants study

RBFE-Benchmark

Custom_residus_parametrization

bgflowexperiments

Experiments with Boltzmann Generators

EspalomaFFComparison

fast_abfe

idpabfe

Scripts and datasets associated with alchemical ABFE and MSM ligand binding study to disordered c-Myc

kcombu_bss

Fork of the kcombu (BSD) program, aiming to make this easier to install on the range of platforms supported by BioSimSpace

Lomap_2021

MDM2-DG_paper

Data and code to reproduce results in MDM2 disorder-order transition paper

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

RNA_AFE

RNA AFE analysis for BSc Project

Robust-Equilibration-Detection-Paper

SireUnitTests

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks