Supporting inputs for: From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents

This data package contains the necessary scripts, force field parameters, and molecular structures to replicate the simulation boxes and perform the molecular dynamics simulations used in the study of ibuprofen solvation in betaine-based Deep Eutectic Solvents (DES). The system building process is automatedusing the Julia programming language with the MolSimToolkit.jl and Packmol software packages, while the simulations are designed for execution in OpenMM.