awesome-ai4molconformation-md

github.com/aspirincode/awesome-ai4molconformation-md ↗

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

305

GitHub Stars

657

Curated Resources

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Add the Context Awesome MCP server to Claude, Cursor, or any MCP client, then ask:

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What's inside

AI4MD

Acc. Mater. Res. (2026)Neural Network Potentials
ACS Appl. Mater. Interfaces (2025)Neural Network Potentials
ACS Cent. Sci.(2026)Neural Network Potentials
ACS Omega (2019)
ACS Omega (2024)Neural Network Potentials
ACS Physical Chemistry Au 4.3 (2024)Neural Network Potentials

Molecular dynamics

ACEMDMD Engines-Frameworks
The next generation molecular dynamic simulation software.
AI2BMDAI4MD Engines-Frameworks
AI-powered ab initio biomolecular dynamics simulation.
AmberMD Engines-Frameworks
A suite of biomolecular simulation programs.
Appl. Phys. Rev. (2025)Neural Molecular Force Fields
arXiv:2404.00050 (2024)Neural Molecular Force Fields
arXiv:2406.09817 (2024)Neural Molecular Force Fields

Molecular conformational dynamics by methods

ACS Chem. Neurosci. (2024)Protein conformational dynamics
ACS Omega (2026)Small molecule conformational dynamics
Advanced Science (2024)Protein conformational dynamics
Advanced Science 9.33 (2022)Ligand-Protein conformational dynamics
Angew. Chem. Int. Ed. (2025)Nucleic acid-Ligand conformational dynamics
arXiv:2206.04683 (2022)Protein conformational dynamics

Datasets and Package

Reviews

Deep Learning-molecular conformations

arXiv:2410.09667 (2024)GNN-based
arXiv:2410.18403 (2024)LLM-MD
arXiv:2502.17628(2025)AlphaFold-based
arXiv:2503.23794 (2025)Autoregressive-Based
arXiv:2506.19628 (2025)Flow-based
arXiv:2508.03709 (2025)LLM-MD

CGMD

Showing a sample of 657 resources. View the full list on GitHub →