In this zip file, you will find 3 molecular dynamics (MDs) that were run using the AMBER molecular dynamics package (https://ambermd.org/), and the necessary scripts to obtain the solvent sites. The MDs correspond to the kinase and rubredoxin domains of protein kinase G from Mycobacterium tuberculosis.

{"references": ["Arcon, Juan Pablo, et al. \"Molecular dynamics in mixed solvents reveals protein\u2013ligand interactions, improves docking, and allows accurate binding free energy predictions.\"\u00a0Journal of chemical information and modeling\u00a057.4 (2017): 846-863."]}