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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
https://github.com/aspirincode/awesome-ai4molconformation-md
Last synced: 6 days ago
JSON representation
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Molecular dynamics
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Molecular Force Fields
- arXiv:2412.04374 (2024)
- NeurIPS 2024 Workshop on Data-driven and Differentiable Simulations, Surrogates, and Solvers. (2024)
- J. Chem. Inf. Model. (2024)
- Nat Commun 15, 6539 (2024)
- Chemical Science 15.13 (2024) - group/GB99dms)
- arXiv:2404.00050 (2024) - group/grappa)
- Biophysical Journal 122.14 (2023)
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Reviews
- Chinese Physics B. (2024)
- Chinese Physics B. (2024)
- Quarterly Reviews of Biophysics. (2024)
- Chinese Physics B. (2024)
- Chinese Physics B. (2024)
- J. Phys. Chem. B (2024)
- Chinese Physics B. (2024)
- Current opinion in structural biology (2024)
- Chinese Physics B. (2024)
- J. Chem. Inf. Model. (2024)
- arXiv:2407.16584 (2024)
- International Journal of Quantum Chemistry 124.11 (2024)
- J. Chem. Theory Comput. (2023)
- Molecules 28.10 (2023)
- Chinese Physics B. (2024)
- Chinese Physics B. (2024)
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Datasets and Package
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Datasets
- arXiv:2411.19629 (2024) - labs/openQDC)
- ChemRxiv. (2024) - PhyChem/datasets_and_databases_4_MLPs)
- arXiv:2407.14794 (2024)
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awesome-AI4MolConformation-MD
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