Salt Induced Transitions in Structural Ensemble of Intrinsically Disordered Proteins

Simulation data and the corrosponding analysis script for the work "<strong>Salt Induced Transitions in Conformational Ensemble of Intrinsically Disordered Proteins</strong> " by <em>Hiranmay Maity, Lipika Baidya </em>and<em> Govardhan reddy</em> are deposited here. Analysis Scripts: The scripts for analysing the simulation data are in analysis_script.zip. The folder contains: autocorrelation.c : code for calculating end_to_end distance autocorrelation function with time in C. average_property.cpp: code for calculating average property such as radius of gyration (R_g) from trajectory files in C++. calculate_saxs_kratky.c: code for calculating scattering profile (SAXS and Kratky) from simulation data in C. compute_contact_map.cpp: code for calculating contact map in C. probablity_distribution.c: code for calculating probablity distribution of Rg in C. structure_factor.c: code for calculating structure factor in C.本数据集收录了论文《盐诱导固有无序蛋白质构象系综转变》（Salt Induced Transitions in Conformational Ensemble of Intrinsically Disordered Proteins）的相关模拟数据与配套分析脚本，该研究的作者为Hiranmay Maity、Lipika Baidya与Govardhan reddy，相关内容现已存档于此。分析脚本相关说明：用于分析模拟数据的脚本存放于analysis_script.zip压缩包中，该压缩包内含以下文件：autocorrelation.c：采用C语言编写，用于计算端到端距离的时间自相关函数；average_property.cpp：采用C++语言编写，用于从轨迹文件中计算回转半径（radius of gyration, Rg）等平均性质；calculate_saxs_kratky.c：采用C语言编写，用于从模拟数据中计算散射曲线（小角X射线散射SAXS与Kratky曲线）；compute_contact_map.cpp：采用C++语言编写，用于计算接触图谱；probablity_distribution.c：采用C语言编写，用于计算回转半径Rg的概率分布；structure_factor.c：采用C语言编写，用于计算结构因子。