Syntaxin 1A Transmembrane Domain Palmitoylation Induces a Fusogenic Conformation

All parameter files to repeat simulations and the code for extract and analyze simulation data in the manuscript titled 'Syntaxin 1A Transmembrane Domain Palmitoylation Induces a Fusogenic Conformation' are included here. Simulation data was extracted by either gromacs or mdtraj from simulation xtc trajectories file which is too large to provide here. Rather, they will be provided upon reasonable request. All code are written in Jupyter notebook and code to make plots are run on Google Colab. The version of matplotlib to make plots is 3.7.3, seaborn is 0.11, and the statannotations is 0.6.0.本数据集包含复现题为《Syntaxin 1A跨膜结构域棕榈酰化诱导融合构象（Syntaxin 1A Transmembrane Domain Palmitoylation Induces a Fusogenic Conformation）》的论文中模拟实验所需的全部参数文件，以及用于提取与分析模拟数据的代码。模拟数据通过GROMACS或MDTraj从模拟XTC轨迹文件中提取而来，由于该轨迹文件体积过大，无法随数据集一并提供，如有合理需求可另行获取。 全部代码均以Jupyter Notebook编写，绘图代码可在Google Colab平台上运行。 绘图所用的matplotlib版本为3.7.3，seaborn版本为0.11，statannotations版本为0.6.0。