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SZBL-IDEA/
MD

Name: MD
Creator: SZBL-IDEA

2504.18367

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DD-13M: Enhanced Sampling, Public Dataset and Generative Model for Drug-Protein Dissociation Dynamics

Maodong Li*, Jiying Zhang*, Bin Feng, Wenqi Zeng, Dechin Chen, Zhijun Pan, Yu Li, Zijing Liu, Yi Isaac Yang *Equal contribution

Paper link

Official code

license: afl-3.0 language:

en tags:
biology
chemistry size_categories:
100B<n<1T

We propose an enhanced sampling strategy to efficiently implement the drug-protein dissociation process in MD simulations and estimate… See the full description on the dataset page: https://huggingface.co/datasets/SZBL-IDEA/MD.