MD-Ligand-Receptor: a HPC tool for characterizing ligand receptor binding interactions in molecular dynamics trajectories

We present MD-Ligand-Receptor, an efficient high-performance structural bioinformatics pipeline for the analysis of ligand-receptor binding interactions as a function of time, obtained from the analysis of molecular dynamics trajectories. The pipeline has been developed to work on a multicore linux server as well as on a multi-node HPC cluster. In the latter case, MD-Ligand-Receptor allows the user to analyze large trajectories in a very short time. In addition, an easy-to-use Plotly dashboard is provided to view the results of the interaction in several graphical ways. <br> The three folders contain: <br> <strong>test_data:</strong> a molecular dynamics trajectory of 100K picoseconds and the corresponding system topology. This input data can be used to test the software. <br> <strong>result_data:</strong> the results obtained by running the software on the test data. The result files are ready to be visualized in a Plotly dashboard, as described in the GitHub repository. <br> <strong>MD_ligand_receptor_software:</strong> the whole software as reported in the GitHub repository. <br> Authors: [Francesco Madeddu, Michele Pieroni, Jessica Di Martino, Manuel Arcieri, Valerio Parisi, Paolo Bottoni and Tiziana Castrignanò]