allostery

Generate and perturb protein structural ensembles using the ExProSE algorithm

Predict allosteric pockets on proteins

A Python package to interactively compute, analyze and visualize protein allosteric communication (residue interaction) networks and delta-networks.

Reveal protein energy centers.

Protocol to model with allostery

RINFAIRE: Dynamic residue interaction networks from protein crystallographic multiconformer models

Network models of protein conformational entropy from dynamics

The Energetics of Molecular Adaptation in Transcriptional Regulation

Tools for studying long ranged —allosteric— effects in elastic networks (e.g. of proteins) on a mechanical basis.

ASDParser

Data and code for Computational Analysis of Dynamic Allostery and Control in the SARS-CoV-2 Main Protease

Companion scripts for DMS data processing, dose-response curve fitting and figure reproduction (Stammnitz & Lehner, Nature Communications 2026)

Web service for simulations on a user-provided energy landscape

Companion scripts for DMS data processing, dose-response curve fitting and figure reproduction ("The genetic architecture of an allosteric hormone receptor", Stammnitz & Lehner, Nature Communications 2026)

Pure-PyTorch LAMMPS-AWSEM frustration analysis. 14-53x faster than frustrapy on a single GPU. Byte-comparable to frustratometeR.

Processed data and scripts for a research article "Optimising Elastic Network Models for Protein Dynamics and Allostery: Spatial and Modal Cut-offs and Backbone Stiffness".

AlloLab