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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
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 the free energy surface (FES). We constructed a program pipeline of MD simulations based on this sampling strategy, thus generating a dataset including 26,612 drug-protein dissociation trajectories containing about 13 million frames.
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