Development of novel blocking ELISA based on a monoclonal antibody targeting conserved epitopes on VP6 for evaluating porcine rotavirus A

Explanation: This file contains all the raw data files for molecular dynamics simulations and binding free energy calculations of the 3B3 system. Note: (1) Since this system is an antigen-antibody system, both of which belong to large protein systems, the trr and xtc files containing water generated during the molecular dynamics process have reached approximately 25GB. Therefore, the xtc trajectory files containing water are not provided here. Instead, the fit.xtc file (without water and ions, only containing the studied complex - antigen-antibody) that has undergone periodic correction and elimination of translation and rotation is provided. This file contains data of all frames during the dynamics process. All subsequent analyses are based on this fit.xtc file. (2) The binding free energy calculation is also performed based on this file. Since the intermediate files generated during the binding free energy calculation process have reached approximately 10GB, the intermediate files are also not provided. (3) If other researchers want to reproduce our work, for the binding free energy calculation part, they can refer to the post written by me to reproduce the binding free energy (http://bbs.keinsci.com/thread-53483-1-1.html). (4) As for the molecular dynamics simulation part, parameter files for all steps, mdp files, top files, itp files, and tpr files generated during the intermediate process have been provided. Researchers can directly run the md steps according to the provided tpr files to reproduce our work.