Data for Exacycle GPCR paper on cloud-based simulations

This project provides links to the GPCR trajectory data used for the analysis in the paper on cloud-based simulations on Google Exacycle. The data is available for download and can be used freely by anyone. <br/><br/>This project includes the following software/data packages: <br/> <ul> <li> <a href="https://simtk.org/frs?group_id=908#pack_1509">natchemgpcrdata </a> : Molecular structures for G protein-coupled receptors simulated on Google Exacycle.Each data set is about 4.5 GiB in size, split into ten different parts of ~450 Mib each. Files in the .tar.gz archives* are in .xtc Gromacs format from which they can be converted to other formats (e.g. .pdb) using Gromacs's trjconv program and the provided structure.pdb file.For efficient download, you might want to try out the gsutil command line tool: <a href="https://developers.google.com/storage/docs/gsutil">https://developers.google.com/storage/docs/gsutil</a>Retrieving a data set should then be as easy as (for example):$ gsutil cp gs://gpcrdata-b2ar2rh1-a/* .*NB: Files were inadvertently packed with 'tar cvf' instead of 'tar cvzf' and are therefore not actually gzip compressed. Please unpack with 'tar xvf'. This does not impact file sizes significantly.Data locations:beta-2 adrenergic receptor (PDB 2rh1) apo:<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-a/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-a/</a>beta-2 adrenergic receptor (PDB 2rh1) with full agonist (BI-167107):<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-b/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-b/</a>beta-2 adrenergic receptor (PDB 2rh1) with partial inverse agonist (carazolol):<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-c/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-c/</a>beta-2 adrenergic receptor (PDB 2rh1) apo with intra-cellular loop 3 modeled:<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-icl3/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-icl3/</a>beta-2 adrenergic receptor (PDB 3p0g) apo:<a href="https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-a/">https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-a/</a>beta-2 adrenergic receptor (PDB 3p0g) with full agonist (BI-167107):<a href="https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-b/">https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-b/</a>beta-2 adrenergic receptor (PDB 3p0g) with partial inverse agonist (carazolol):<a href="https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-c/">https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-c/</a>a2a adenosine receptor (PDB 3eml) apo:<a href="https://console.developers.google.com/storage/gpcrdata-a2a3eml/">https://console.developers.google.com/storage/gpcrdata-a2a3eml/</a>beta-1 adrenergic receptor (PDB 2y02) apo:<a href="https://console.developers.google.com/storage/gpcrdata-b1ar2y02/">https://console.developers.google.com/storage/gpcrdata-b1ar2y02/</a> </li> </ul>

本项研究提供了一系列用于Google Exacycle云端模拟实验的G蛋白偶联受体轨迹数据的链接。该数据集可供下载，并允许任何使用者自由使用。项目内包含以下软件及数据包：

<ul>
<li><a href="https://simtk.org/frs?group_id=908#pack_1509">natchemgpcrdata</a>：在Google Exacycle上模拟的G蛋白偶联受体的分子结构。每个数据集约4.5吉字节大小，分为十个部分，每部分约450兆字节。.tar.gz归档文件中的文件为Gromacs的.xtc格式，可使用Gromacs的trjconv程序及提供的structure.pdb文件将其转换为其他格式（例如.pdb）。为提高下载效率，建议尝试使用gsutil命令行工具：<a href="https://developers.google.com/storage/docs/gsutil">https://developers.google.com/storage/docs/gsutil</a>。获取数据集的过程如同以下示例所示：

$ gsutil cp gs://gpcrdata-b2ar2rh1-a/* .

请注意：文件在打包时意外使用了'tar cvf'命令而非'tar cvzf'，因此实际上并未进行gzip压缩。请使用'tar xvf'命令进行解压，但这不会显著影响文件大小。

数据位置：

- β2肾上腺素受体（PDB 2rh1）非活性形式：<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-a/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-a/</a>
- β2肾上腺素受体（PDB 2rh1）与全激动剂（BI-167107）：<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-b/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-b/</a>
- β2肾上腺素受体（PDB 2rh1）与部分拮抗剂（卡拉佐洛）：<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-c/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-c/</a>
- β2肾上腺素受体（PDB 2rh1）非活性形式，包含细胞内环3的建模：<a href="https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-icl3/">https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-icl3/</a>
- β2肾上腺素受体（PDB 3p0g）非活性形式：<a href="https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-a/">https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-a/</a>
- β2肾上腺素受体（PDB 3p0g）与全激动剂（BI-167107）：<a href="https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-b/">https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-b/</a>
- β2肾上腺素受体（PDB 3p0g）与部分拮抗剂（卡拉佐洛）：<a href="https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-c/">https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-c/</a>
- A2A腺苷受体（PDB 3eml）非活性形式：<a href="https://console.developers.google.com/storage/gpcrdata-a2a3eml/">https://console.developers.google.com/storage/gpcrdata-a2a3eml/</a>
- β1肾上腺素受体（PDB 2y02）非活性形式：<a href="https://console.developers.google.com/storage/gpcrdata-b1ar2y02/">https://console.developers.google.com/storage/gpcrdata-b1ar2y02/</a>
</ul>