Allosteric Modulation of Plasmodium falciparum Isoleucyl tRNA Synthetase by South African Natural Compounds (Molecular dynamics simulations trajectories)

This dataset contains all the information reported in our manuscript submitted to PLOS ONE journal. It describes and illustrates a pipeline for allosteric site prediction in Plasmodium falciparum Isoleucyl tRNA Synthetase enzyme to address multidrug resistance and adverse reaction issues. Molecular dynamics trajectories in their original formats are provided, along with all analysis scripts for each intermediate step. Further CSV files for intermediate steps are included. The CSV data is divided into the PfIleRS folder and HsIleRS for post-MD analysis, while MMGBSA and Network Centrality Analysis are in separate folders.