The authors thank Dr. G. M. Day for organizing the 2007 Blind Test and for providing the COMPACK comparisons reported in Table 3. The authors also thank the Cambridge Crystallographic Data Centre for hosting the 2007 Blind Test. Dr. Neumann thanks Sanofi-Aventis and AstraZeneca for financial support during the development of the GRACE software package used for this study.
A Major Advance in Crystal Structure Prediction†
Article first published online: 20 FEB 2008
Copyright © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 47, Issue 13, pages 2427–2430, March 14, 2008
How to Cite
Neumann, Marcus A., Leusen, Frank J. J. and Kendrick, J. (2008), A Major Advance in Crystal Structure Prediction. Angew. Chem. Int. Ed., 47: 2427–2430. doi: 10.1002/anie.200704247
- Issue published online: 10 MAR 2008
- Article first published online: 20 FEB 2008
- Manuscript Received: 14 SEP 2007
- crystal engineering;
- crystal structure prediction;
- density functional calculations;
- molecular mechanics;
A crystal ball? A new method for crystal structure prediction combines a tailor-made force field with a density functional theory method incorporating a van der Waals correction for dispersive interactions. In a blind test, the method predicts the correct crystal structure for all four compounds, one of which is a cocrystal. The picture shows the predicted structure of one of the compounds in green and the experimental structure in blue.