Datasets for The Computational Characterization of Recombinant Glutathione Transferase from Plasmodium berghei, a Murine Model of Human Malaria

Here are the datasets (input files and trajectory files) for the computational method, which involves molecular docking and molecular dynamics simulations vis-à-vis post-dynamics simulation analysis of PbGST in characterising it with respect to ellagic acid (ELA) and bromosulfophthalein (BSP). The datasets were for the publication of a research article titled "The Biophysical Characterisation of Recombinant Glutathione Transferase from Plasmodium berghei, a Murine Model of Human Malaria: Insights from Empirical and Computational Methods". This original research article is published by Elsevier's International Journal of Biological Macromolecules.