MD trajectories for "Communication Breakdown: Dissecting the COM Interfaces between the Subunits of Nonribosomal Peptide Synthetases"

This dataset contains Amber MD trajectories for the MD simulations described in the manuscript "Communication Breakdown: Dissecting the COM Interfaces between the Subunits of Nonribosomal Peptide Synthetases" by Christopher D. Fage, Simone Kosol, Matthew Jenner, Carl Öster, Angelo Gallo, Milda Kaniusaite, Roman Steinbach, Michael Staniforth, Vasilios G. Stavros, Mohamed A. Marahiel, Max J. Cryle, and Józef R. Lewandowski published in ACS Catalysis (https://doi.org/10.1021/acscatal.1c02113). If you use these data please cite the original manuscript (follow the manuscript DOI for the final citation, which was not available at the time of publishing this data set). 

To reduce their size the trajectories were stripped of water and ions. Only frames every 1 ns or 5 ns were saved. Please see the Supporting Information of the source manuscript for the conditions for the simulations.

本数据集收录了发表于《ACS催化（ACS Catalysis）》的论文《通信中断：解析非核糖体肽合成酶（Nonribosomal Peptide Synthetases）亚基间的中心质量（COM）界面》（作者为Christopher D. Fage、Simone Kosol、Matthew Jenner、Carl Öster、Angelo Gallo、Milda Kaniusaite、Roman Steinbach、Michael Staniforth、Vasilios G. Stavros、Mohamed A. Marahiel、Max J. Cryle及Józef R. Lewandowski，DOI: 10.1021/acscatal.1c02113）中所描述的分子动力学（MD）模拟所用的Amber MD轨迹文件。若您使用本数据集，请引用该原始研究论文（请遵循该论文的DOI获取最终引用格式，本数据集发布时尚未确定正式引用规范）。

为减小文件体积，本数据集已对轨迹进行去水与去离子处理，仅保留每1纳秒或5纳秒的轨迹帧。有关模拟的具体参数条件，请参阅源论文的补充材料。