de novo design of high affinity biological binders

Code for the ProteinMPNN paper

A swiss army knife to generate proton-disordered ice structures.

A GROMACS implementation of the ClayFF force field

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

A python library for decision tree visualization and model interpretation.

open source repository

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

A structure checker in python

Making Protein folding accessible to all!

Open source code for AlphaFold 2.

Code for ColabDock paper

Bilingual Language Model for Protein Sequence and Structure

Public development project of the LAMMPS MD software package

An open source AutoML toolkit for automate machine learning lifecycle, including feature engineering, neural architecture search, model compression and hyper-parameter tuning.

scripts to find PBD structures for cancer driver proteins

Foldseek enables fast and sensitive comparisons of large structure sets.

DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models

Official repo of the modular BioExcel version of HADDOCK

Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

A multisite calcium ion model optimized for calcium-protein interactions in molecular dynamics simulations

Predict the structure of immune receptor proteins