Molecular Dynamics Dataset for Stability Analysis of Ibuprofen and Acetaminophen under Earth, Microgravity and Lipid Bilayer

This dataset presents an extensive collection of molecular dynamics simulation files aimed at studying the structural stability of two widely used drug molecules\u2014Ibuprofen and Acetaminophen\u2014under varying physical environments. Simulations were conducted using GROMACS with the CHARMM36m force field and TIP3P water model, under conditions representing Earth gravity, microgravity, cryogenic storage, and membrane encapsulation using POPC and DPPC lipid bilayers.Each condition includes energy-minimized topology files (.top), coordinate files (.gro), trajectory files (.xtc), simulation parameter files (.mdp), and processed outputs such as root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration, solvent-accessible surface area (SASA), hydrogen bonds, and energy profiles.This dataset enables comparative stability profiling of pharmaceutical compounds in scenarios relevant to terrestrial, spaceflight, and cold-chain storage applications. It can support downstream machine learning efforts in molecular property prediction, drug delivery system design, and AI-based drug stability recommendation engines.