Popular GitHub Repositories for Openmm

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks

SmartSim used to implement the DeepDriveMD workflow with OpenMM

End-to-end pipeline for Colab-based drug discovery integrating DeepPurpose, AutoDock Vina, and OpenMM. Supports DTI, docking, MD, and FEL analysis — no HPC cluster needed.