Data sharing information.zip

The compressed file ‘<strong>Data sharing information</strong>’ includes all the required information for generating the results of the molecular dynamics (MD) simulations, which are explained specially as below: <strong>'Structures for MD simulations' folder</strong>: This folder contains the initial dimer structures generated using AlphaFold2. These structures serve as the starting structures for the MD simulations. <strong>'Parameters for MD simulations'</strong> folder: This folder contains the necessary parameter files required for running the MD simulations using GROMACS. <strong>'Scripts for dipole fluctuations calculation of chains</strong>' folder: This folder contains example script files and a README file that provide instructions and explanations for calculating dipole fluctuations of the chains. <strong>'Parameters and original results for g_mmpbsa calculations'</strong> folder: This file contains the necessary input files for performing free binding energy calculations using the g_mmpbsa method. These calculations are used to estimate the binding affinities between molecules. The file also includes the original results obtained from these calculations.