# MD

**Repository Path**: hf-datasets/MD

## Basic Information

- **Project Name**: MD
- **Description**: Mirror of https://huggingface.co/datasets/SZBL-IDEA/MD
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2025-08-02
- **Last Updated**: 2025-08-02

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

## 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.