1. Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
- Author
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Marcus A. Neumann, Louise S. Price, Marta B. Ferraro, Harold A. Scheraga, Andrei V. Kazantsev, Damián A. Grillo, K. V. Jovan Jose, D. W. M. Hofmann, Julio C. Facelli, John Kendrick, Rumpa Pal, Chris J. Pickard, Graeme M. Day, Alston J. Misquitta, Panagiotis G. Karamertzanis, Aurora J. Cruz-Cabeza, Richard J. Needs, Stephan X. M. Boerrigter, Denis Nikylov, L. N. Kuleshova, Matthew Habgood, Frank J. J. Leusen, Jacco van de Streek, Constantinos C. Pantelides, Ilia K. Zhitkov, Sharmarke Mohamed, Doris E. Braun, David A. Bardwell, Fridolin Hofmann, Andrey V. Maleev, Claire S. Adjiman, Sarah L. Price, Yelena A. Arnautova, Gautam R. Desiraju, Raffaele Guido Della Valle, Tejender S. Thakur, Bouke P. van Eijck, Elisabetta Venuti, Siddharth Tiwari, Ekaterina V. Bartashevich, Anita M. Orendt, D.A. Bardwell, C.S. Adjiman, Y.A. Arnautova, E. Bartashevich, S.X.M. Boerrigter, D.E. Braun, A.J. Cruz-Cabeza, G.M. Day, R.G. Della Valle, G.R. Desiraju, B.P. van Eijck, J.C. Facelli, M.B. Ferraro, D. Grillo, M. Habgood, D.W.M. Hofmann, F. Hofmann, K.V.J. Jose, P.G. Karamertzani, A.V. Kazantsev, J. Kendrick, L.N. Kuleshova, F.J.J. Leusen, A.V. Maleev, A.J. Misquitta, S. Mohamed, R.J. Need, M.A. Neumann, D. Nikylov, A.M. Orendt, R. Pal, C.C. Pantelide, C.J. Pickard, L.S. Price, S.L. Price, H.A. Scheraga, J. van de Streek, T.S. Thakur, S. Tiwari, E. Venuti, I.K. Zhitkov, and Simulation of Biomolecular Systems (HIMS, FNWI)
- Subjects
Models, Molecular ,organic compound ,Databases, Factual ,polymorph ,Complex system ,Crystallographic data ,Nanotechnology ,02 engineering and technology ,010402 general chemistry ,Collaborative projects ,Complex organic compounds ,chemistry ,Crystallography, X-Ray ,01 natural sciences ,General Biochemistry, Genetics and Molecular Biology ,crystal structure prediction ,Organic molecules ,Flexible molecules ,Group (periodic table) ,X ray methods ,Blind test ,Hydrates ,Organic Chemicals ,Rigid molecules ,Organic chemicals ,Chemistry ,Crystal structure ,Cambridge ,article ,methodology ,General Medicine ,prediction ,X ray crystallography ,Molecules ,021001 nanoscience & nanotechnology ,Research Papers ,BLIND TEST ,CRYSTAL STRUCTURE PREDICTION ,0104 chemical sciences ,Crystal structure prediction ,Range (mathematics) ,factual database ,Density functional theory ,chemical structure ,0210 nano-technology ,Algorithm ,Forecasting - Abstract
The results of the fifth blind test of crystal structure prediction, which show important success with more challenging large and flexible molecules, are presented and discussed., Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories – a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome.
- Published
- 2011