Yong's paper on in silico prediction of melting points appears in JCTC

Yong's paper entitled "Toward Fully in Silico Melting Point Prediction Using Molecular Simulations" just appeared in the Journal of Chemical Theory and Computation (2013, 9(3), 1592-1599). In this paper, he shows how crystal structure prediction methods can be combined with the "pseudosupercritical path sampling" approach for determining the free energy between crystalline and liquid phases to predict melting points with no recourse to experimental data. The method is applied to two test molecules 2-propenal and 4-cyanopyridine N-oxide. The method works well for these molecules, even if the predictd crystal structures do not math the experimental ones. Thsi is due to the closeness in free energies of the predicted and actual crystal structures. The method did not work well for it was applied to the more complex molecule6-amino-2-(phenylsulfonylimino)-1,2-dihydrophridine. We suspect this is due to limitations on the force field. This is exciting work, and we hope it can be generalized to many more compounds.


Edward Maginn 2014ed@nd.edu