Molecular Dynamic Simulation on the Role of CL5D in Accelerate the Product Dissociation of SIRT6

The source data used to generate figures in the main text is stored in the ‘Source Data.xlsx’ file, and 'Source Data Description.docx' is a brief description of the source data table.'SIRT6.prmtop' and 'SIRT6.inpcrd' are initial structure of SIRT6 system,'SIRT6-CL5D.prmtop' and 'SIRT6-CL5D.inpcrd' are initial structure of SIRT6-CL5D system.'SIRT6_equ.pdb', 'SIRT6-CL5D'_equ.pdb are snapshots of the equilibrium structure of the SIRT6 system and the SIRT6-CL5D system, respectively.'ramd.conf' is an example configuration file that uses RAMD simulations to obtain the AR6 dissociation path in the SIRT6 system, with the acceleration of 0.0625 kcal/Å/g and a cutoff distance of 0.005 Å.'win1.conf' and 'win1.in' are example configuration files for the first window of the umbrella sampling, which calculates the dissociation energy barrier of AR6 in the SIRT6 system,'win1.in' is the parameter file for umbrella sampling, with A 2.5 kcal/mol/Ų spring constant, and window center is 9 Å.本研究正文插图所用的源数据存储于‘Source Data.xlsx’文件中，而‘Source Data Description.docx’为该源数据表的简要说明。‘SIRT6.prmtop’与‘SIRT6.inpcrd’为SIRT6体系的初始结构；‘SIRT6-CL5D.prmtop’和‘SIRT6-CL5D.inpcrd’为SIRT6-CL5D体系的初始结构。‘SIRT6_equ.pdb’与‘SIRT6-CL5D_equ.pdb’分别为SIRT6体系与SIRT6-CL5D体系的平衡结构快照。 ‘ramd.conf’为用于在SIRT6体系中获取AR6解离路径的RAMD模拟示例配置文件，其加速系数为0.0625 kcal/Å/g，截断距离为0.005 Å。‘win1.conf’与‘win1.in’为计算SIRT6体系中AR6解离能垒的伞形采样第一窗口示例配置文件；其中‘win1.in’为伞形采样参数文件，其弹簧常数为2.5 kcal/mol/Ų，窗口中心距离为9 Å。