A python package for calculation of evolutionary signatures from homologues IDR sequences

Atomic resolution ensembles of Intrinsically Disordered and Multi-domain Proteins with Alphafold

UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted f…

Generate intrinsically disordered peptide conformations via machine learning

Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction

Integrating Molecular Simulation and Experimental Data

A unified framework for machine learning collective variables for enhanced sampling simulations

A Python implementation of Baffling Recursive Algorithm for Isotopic distributioN calculations

Disordered protein ensemble prediction

High accuracy RAG for answering questions from scientific documents with citations

Parsers for Molecular Dynamics related file types

Official repository for the Boltz biomolecular interaction models

An open-source platform for developing protein models beyond AlphaFold.

[AAAI 2025] Dynamic Protein Data Bank

Open source implementation of AlphaFold3

Distance-based Analysis of DAta-manifolds in python

PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.

IDPFold test version

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

Interaction Fingerprints for protein-ligand complexes and more

AlphaFold Meets Flow Matching for Generating Protein Ensembles