Cocrystal Structure Prediction and Dynamics

Science Center A254

Prediction and dynamics methods created for bioorganic systems and more recently applied to solid-state periodic structures are developed for application to solid-state cocrystal systems. Experimental crystal and cocrystal structures for urea, benzene-1,3-diol (resorcinol), 5-methylbenzene-1,3-diol (orcinol), and 2-methylbenzene-1,3-diol are rationalized and new conformers are predicted through the generation of potential energy landscapes using the random search method with an OPLS classical potential. Unreported cocrystal structures are also examined, and predictions of their experimental viability are made through an examination of crystal lattice energies and structural parameters. In order to assess lattice stability, thermal molecular dynamics (MD) simulations are run on both experimental and predicted low-energy structures. These simulations are then compared to non-thermal structure minimizations, showing that thermal MD is consistently better at predicting experimental structures than non-thermal simulations.