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

<p>The source data used to generate figures in the main text is stored in the &lsquo;Source Data.xlsx&rsquo; file, and 'Source Data Description.docx' is a brief description of the source data table.<br>'SIRT6.prmtop' and 'SIRT6.inpcrd' are &nbsp;initial structure of SIRT6 system,'SIRT6-CL5D.prmtop' and 'SIRT6-CL5D.inpcrd' are &nbsp;initial structure of SIRT6-CL5D system.<br>'SIRT6_equ.pdb', 'SIRT6-CL5D'_equ.pdb are snapshots of the equilibrium structure of the SIRT6 system and the SIRT6-CL5D system, respectively.<br>'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/&Aring;/g and a cutoff distance of 0.005 &Aring;.<br>'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/&Aring;&sup2; spring constant, and window center is 9 &Aring;.</p> <p>&nbsp;</p>