Overview:
This project investigates short-lived crystal phases during the dehydration phase transition of the drug theophylline. Using molecular dynamics simulations, we identified high-energy, metastable phases that are critical for understanding phase transformations.
Data Sources:
Experimental data from PXRD and solid-state NMR were used to validate molecular dynamics simulation results of the theophylline dehydration process.
Tools and Technologies Used:
Molecular dynamics simulations were performed, with energy minimizations using DFT-D in the CASTEP software, combined with PXRD and NMR analysis.
Key Findings:
The study identified a short-lived, metastable crystal form during the dehydration process. The results suggest these transient phases are more common and important in understanding phase transitions than previously thought.
Learn More:
For a detailed exploration of this project please refer to the paper.