Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

International Union of Crystallography (IUCr) - Tập 67 Số 6 - Trang 535-551 - 2011
David A. Bardwell1, Claire S. Adjiman2, Yelena A. Arnautova3, Екатерина В. Барташевич4, S. X. M. Boerrigter5, Doris E. Braun6, Aurora J. Cruz‐Cabeza1,7,8, Graeme M. Day9, Raffaele Guido Della Valle10, Gautam R. Desiraju11, Bouke P. van Eijck12, Julio C. Facelli13,14, Marta B. Ferraro15, Damián Grillo15, Matthew Habgood6, D.W.M. Hofmann16,17, Fridolin Hofmann16,18, K. V. Jovan Jose19, P.G. Karamertzanis2, Andrei V. Kazantsev2, John Kendrick20, L. N. Kuleshova17, Frank J. J. Leusen20, A. V. Maleev21, Alston J. Misquitta22, Sharmarke Mohamed6, R. J. Needs22, Marcus A. Neumann23, Denis Nikylov4, Anita M. Orendt13, Rumpa Pal11, Constantinos C. Pantelides2, Chris J. Pickard24, Louise S. Price6, Sarah L. Price6, Harold A. Scheraga3, Jacco van de Streek23, Tejender S. Thakur11, Siddharth Tiwari11, Elisabetta Venuti10, I. K. Zhitkov21
1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England
2Imperial College, London, England
3Cornell University USA
4South Ural State University, Russian Federation
5SSCI, An Aptuit Company, USA
6Department of Chemistry, University College, London, England
7The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, England
8University of Amsterdam, The Netherlands
9Department of Chemistry, University of Cambridge, England
10Università di Bologna, Italy
11Indian Institute of Science, India
12University of Utrecht, The Netherlands
13Center for High Performance Computing, University of Utah, USA
14Department of Biomedical Informatics, University of Utah, USA
15Universidad de Buenos Aires, Argentina
16FlexCryst, Germany
17Parco Scientifico e Technologico, Italy
18University Erlangen–Nürnberg, Germany
19Ruhr-Universität Bochum, Germany
20University of Bradford, England
21Vladimir State Humanitarian University, Russian Federation
22Cavendish Laboratory, England
23Avant-garde Materials Simulation, Germany
24Department of Physics and Astronomy, University College, London, England

Tóm tắt

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.

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International Union of Crystallography (IUCr)

Tập 67 Số 6

535-551

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