An open-source analysis toolkit to characterize dynamic protein interfaces from MD trajectories.

BoltzGen: Toward Universal Binder Design

scripts to perform gEDES MD simulations, cluster analysis of the protein conformations, and docking with Autodock

Modeling A-Domain Specificity using Protein Language Models

Python-based Informatics Kit for Analysing Chemical Units

Reaction Analysis through Imaging of Chemical Units

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

Predictive Algorithm for Resolving A-domain Specificity by featurising Enzyme and Compound in Tandem

Code for Adomain substrate predictions and Unsupervised clustering of A-domains