Molecular Dynamic Intercative Graphs of Dengue E Proteins vs FDA Drugs

Jupyter Notebooks to create interactive graphs from the files obtained by GROMACS after centering and obtaining the RMSD with the commands trjconv and rms. Check the GROMACS documentation, these commands take the output files of the structure tpr and the trajectory xtc to produce the xvg file Time vs RMSD of the Protein and ligand which then is Graphicated using Python, the files are cleaned from comments ant the time is converted from ps to ns, then grouped by protein or ligand

In the Notebooks, 30 Molecular Dynamic Simulations of the Dengue E protein vs FDA drugs were analyzed to produce interactive graphs

Finally an HTML is produced which you can share

Enjoy

YT