bicerano_dataset

## Dataset Details

### Dataset Description

This paper outlines a MD simulation workflow based on GPU MD simulation and the refined optimized potentials for liquid simulation (OPLS) OPLS3e force field to calculate glass transition temperatures (Tgs) of 315 polymers for which Bicerano reported experimental values.

- **Curated by:**
- **License:** CC BY 4.0

### Dataset Sources

- [corresponding publication](https://pubs.acs.org/doi/10.1021/acsapm.0c00524#)
- [data source](['https://raw.githubusercontent.com/AdrianM0/chemnlp/main/data/tabular/bicerano_dataset/HT_MD_polymer_properties.csv'])

## Citation

<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->

**BibTeX:**

```bibtex
@article{afzal2021, author = {Afzal, Mohammad Atif Faiz and Browning, Andrea R. and Goldberg, Alexander and Halls, Mathew D. and Gavartin, Jacob L. and Morisato, Tsuguo and Hughes, Thomas F. and Giesen, David J. and Goose, Joseph E.}, title = {High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications}, journal = {ACS Applied Polymer Materials}, volume = {3}, number = {2}, pages = {620-630}, year = {2021}, doi = {10.1021/acsapm.0c00524}}
```

## 数据集详情

### 数据集概述
本研究提出了一套基于图形处理器（GPU）分子动力学（MD）模拟与经精制优化的液体模拟势能（Optimized Potentials for Liquid Simulation, OPLS）OPLS3e力场的分子动力学模拟工作流，用于计算315种聚合物的玻璃化转变温度（Tgs），这些聚合物的实验值此前由Bicerano报道。

- **整理者：**
- **授权协议：** CC BY 4.0

## 数据集来源
- [相关研究论文](https://pubs.acs.org/doi/10.1021/acsapm.0c00524#)
- [数据集源文件](https://raw.githubusercontent.com/AdrianM0/chemnlp/main/data/tabular/bicerano_dataset/HT_MD_polymer_properties.csv)

## 引用信息
<!-- 若有介绍该数据集的论文或博客文章，需在此处附上APA与BibTeX格式的引用信息。 -->

**BibTeX引用：**
bibtex
@article{afzal2021, author = {Afzal, Mohammad Atif Faiz and Browning, Andrea R. and Goldberg, Alexander and Halls, Mathew D. and Gavartin, Jacob L. and Morisato, Tsuguo and Hughes, Thomas F. and Giesen, David J. and Goose, Joseph E.}, title = {High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications}, journal = {ACS Applied Polymer Materials}, volume = {3}, number = {2}, pages = {620-630}, year = {2021}, doi = {10.1021/acsapm.0c00524}}

搜集汇总

背景与挑战

背景概述

bicerano_dataset是一个基于GPU分子动力学模拟和OPLS3e力场计算315种聚合物玻璃化转变温度的数据集，包含Bicerano报告的实验值，适用于聚合物热物理性质研究。数据集遵循Apache License 2.0和CC BY 4.0许可，相关研究发表在ACS Applied Polymer Materials期刊。