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
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ReviewsDatasets and PackageMolecular dynamicsCGMDAI4MDDeep Learning-molecular conformationsMolecular conformational ensembles by methods
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Add the Context Awesome MCP server to Claude, Cursor, or any MCP client, then ask:
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Installation instructions →What's inside
AI4MD
- Acc. Mater. Res. (2026)Neural Network Potentials
- ACS Appl. Mater. Interfaces (2025)Neural Network Potentials
- ACS Omega (2019)
- ACS Omega (2024)Neural Network Potentials
- ACS Physical Chemistry Au 4.3 (2024)Neural Network Potentials
- Angew. Chem. Int. Ed. (2025)Neural Reactive Potential
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 ensembles by methods
- ACS Chem. Neurosci. (2024)Protein conformational ensembles
- ACS Omega (2026)Small molecule conformational ensembles
- Advanced Science (2024)Protein conformational ensembles
- Advanced Science 9.33 (2022)Ligand-Protein conformational ensembles
- Angew. Chem. Int. Ed. (2025)Nucleic acid-Ligand conformational ensembles
- arXiv:2206.04683 (2022)Protein conformational ensembles
Datasets and Package
- arXiv:2407.14794 (2024)Datasets
- arXiv:2411.19629 (2024)Datasets
- arXiv:2505.08762 (2025)Datasets
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
Showing a sample of 615 resources. View the full list on GitHub →