A group led by Mark Tuckerman, Professor of Chemistry and Mathematics at NYU and member of NYU-ECNU Center for Computational Chemistry at NYU Shanghai, entered the CCDC (The Cambridge Crystallographic Data Centre) 6th Blind Test of Crystal Structure Prediction Methods, an important competition that tests how well computational groups can predict crystal structures of organic molecules blindly given only the chemical formula without any experimental information. Using a unique molecular dynamics based approach, Prof. Tuckerman’s group submitted predictions for one of the target molecules and ended up predicting the structure more accurately in comparison to the experimentally determined structure than any other group for that target. Thus showing the power of theoretical and computational chemistry. The primary team members on the project were Drs. Leslie Vogt and Elia Schneider at NYU and Prof. Krzysztof Szalewicz and Michael Metz at the University of Delaware.
A paper detailing the full results of the blind test will be published next year as part of a special issue on organic crystal structure prediction of the International Union of Crystallography journal, Acta Cryst. B.
For information about the CCDC 6th Blind Test, click Here.