The University of Southampton
University of Southampton Institutional Repository

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

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
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.
prediction, blind test, polymorph, crystal structure prediction
0108-7681
535-551
Bardwell, David A.
50972fb9-e596-466a-90c0-ce5a32ac13b8
Adjiman, Claire S.
f29d1eb0-66e7-4019-9b22-763e10e39e45
Arnautova, Yelena A.
4e70ed7c-6715-4c82-844e-df020150e6b6
Bartashevich, Ekaterina
f2bbaf88-e941-4a64-aa9d-92ba2f099c75
Boerrigter, Stephan X. M.
744a6378-b8e5-427f-81be-449c6dd13475
Braun, Doris E.
edbc23a2-eff7-4898-8cff-1a71de0905c8
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Della Valle, Raffaele G.
95aae4e3-f7d9-44ac-973e-ae409c336076
Desiraju, Gautam R.
8335191c-51a5-4a4a-9497-9032db97a5f7
van Eijck, Bouke P.
c65113ad-9769-47b9-9bbb-c392f19b6c2c
Facelli, Julio C.
190b1ad1-44d6-4bb8-8a84-b002af5ad604
Ferraro, Marta B.
58fee1d7-6131-47ec-9bc5-bf021005fff3
Grillo, Damian
9a8c5889-c5b2-4bc5-ae50-140f5504a687
Habgood, Matthew
75616ef2-acce-4b37-b78a-d93361197607
Hofmann, Detlef W. M.
b888469f-8fa2-410a-8263-9a731a41700e
Hofmann, Fridolin
ef7df824-0284-4a19-b161-6291af7ccbbc
Jose, K. V. Jovan
b8b101f7-c2ff-4666-919a-65007e61651e
Karamertzanis, Panagiotis G.
1b376223-33ec-4e35-87bc-1c4e39959580
Kazantsev, Andrei V.
9c59e3a3-84fa-499a-ad87-5928174d59f4
Kendrick, John
94d1a2a2-6c7e-41f8-8ef2-036d5bdfa930
Kuleshova, Liudmila N.
e3b21233-95ac-4e94-9b23-4023e21dc4cd
Leusen, Frank J. J.
b4c2f4e6-91e5-4a90-b433-7f83e6c482dc
Maleev, Andrey V.
754347bf-33a7-4a3d-881c-ee31a4220423
Misquitta, Alston J.
a4cd3001-29ab-402b-8e6a-8546d46dd2f9
Mohamed, Sharmarke
cfc0916d-fbc1-44a0-9cc0-b798c1019889
Needs, Richard J.
819db509-25be-418b-a97e-55ba3711392e
Neumann, Marcus A.
f004825f-59bd-489d-8337-55148a4da3ca
Nikylov, Denis
91f87cdb-ed64-43ee-9a4d-fd30a59abc56
Orendt, Anita M.
74ca0cdf-e8a5-439e-9d93-2fb320897eec
Pal, Rumpa
5e4923f0-d993-4d7c-aa76-09c61b12ccf1
Pantelides, Constantinos C.
e492bb17-7b93-4493-9b13-1de3cc042137
Pickard, Chris J.
b221ee8f-4093-4601-91a0-82d010ed07e2
Price, Louise S.
d1aac7e3-f6fb-4394-afc1-c0936350a1ac
Price, Sarah L.
ab33d469-c548-4a15-918f-b0614ce6129a
Scheraga, Harold A.
20f8e0f1-bb4f-4e97-aa9b-3cc6235b41cd
van de Streek, Jacco
966afead-a0e0-43d3-8ee2-623ad7a31c57
Thakur, Tejender S.
0a87e51c-3daf-4579-80de-e72125905839
Tiwari, Siddharth
23d6c808-7b07-4358-8ac3-403421591017
Venuti, Elisabetta
98cafbc8-9739-46cc-90a0-d5a2b69b8a97
Zhitkov, Ilia K.
05ad8a26-e69c-46df-9708-7544ec939661
Bardwell, David A.
50972fb9-e596-466a-90c0-ce5a32ac13b8
Adjiman, Claire S.
f29d1eb0-66e7-4019-9b22-763e10e39e45
Arnautova, Yelena A.
4e70ed7c-6715-4c82-844e-df020150e6b6
Bartashevich, Ekaterina
f2bbaf88-e941-4a64-aa9d-92ba2f099c75
Boerrigter, Stephan X. M.
744a6378-b8e5-427f-81be-449c6dd13475
Braun, Doris E.
edbc23a2-eff7-4898-8cff-1a71de0905c8
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Della Valle, Raffaele G.
95aae4e3-f7d9-44ac-973e-ae409c336076
Desiraju, Gautam R.
8335191c-51a5-4a4a-9497-9032db97a5f7
van Eijck, Bouke P.
c65113ad-9769-47b9-9bbb-c392f19b6c2c
Facelli, Julio C.
190b1ad1-44d6-4bb8-8a84-b002af5ad604
Ferraro, Marta B.
58fee1d7-6131-47ec-9bc5-bf021005fff3
Grillo, Damian
9a8c5889-c5b2-4bc5-ae50-140f5504a687
Habgood, Matthew
75616ef2-acce-4b37-b78a-d93361197607
Hofmann, Detlef W. M.
b888469f-8fa2-410a-8263-9a731a41700e
Hofmann, Fridolin
ef7df824-0284-4a19-b161-6291af7ccbbc
Jose, K. V. Jovan
b8b101f7-c2ff-4666-919a-65007e61651e
Karamertzanis, Panagiotis G.
1b376223-33ec-4e35-87bc-1c4e39959580
Kazantsev, Andrei V.
9c59e3a3-84fa-499a-ad87-5928174d59f4
Kendrick, John
94d1a2a2-6c7e-41f8-8ef2-036d5bdfa930
Kuleshova, Liudmila N.
e3b21233-95ac-4e94-9b23-4023e21dc4cd
Leusen, Frank J. J.
b4c2f4e6-91e5-4a90-b433-7f83e6c482dc
Maleev, Andrey V.
754347bf-33a7-4a3d-881c-ee31a4220423
Misquitta, Alston J.
a4cd3001-29ab-402b-8e6a-8546d46dd2f9
Mohamed, Sharmarke
cfc0916d-fbc1-44a0-9cc0-b798c1019889
Needs, Richard J.
819db509-25be-418b-a97e-55ba3711392e
Neumann, Marcus A.
f004825f-59bd-489d-8337-55148a4da3ca
Nikylov, Denis
91f87cdb-ed64-43ee-9a4d-fd30a59abc56
Orendt, Anita M.
74ca0cdf-e8a5-439e-9d93-2fb320897eec
Pal, Rumpa
5e4923f0-d993-4d7c-aa76-09c61b12ccf1
Pantelides, Constantinos C.
e492bb17-7b93-4493-9b13-1de3cc042137
Pickard, Chris J.
b221ee8f-4093-4601-91a0-82d010ed07e2
Price, Louise S.
d1aac7e3-f6fb-4394-afc1-c0936350a1ac
Price, Sarah L.
ab33d469-c548-4a15-918f-b0614ce6129a
Scheraga, Harold A.
20f8e0f1-bb4f-4e97-aa9b-3cc6235b41cd
van de Streek, Jacco
966afead-a0e0-43d3-8ee2-623ad7a31c57
Thakur, Tejender S.
0a87e51c-3daf-4579-80de-e72125905839
Tiwari, Siddharth
23d6c808-7b07-4358-8ac3-403421591017
Venuti, Elisabetta
98cafbc8-9739-46cc-90a0-d5a2b69b8a97
Zhitkov, Ilia K.
05ad8a26-e69c-46df-9708-7544ec939661

Bardwell, David A., Adjiman, Claire S., Arnautova, Yelena A., Bartashevich, Ekaterina, Boerrigter, Stephan X. M., Braun, Doris E., Cruz-Cabeza, Aurora J., Day, Graeme M., Della Valle, Raffaele G., Desiraju, Gautam R., van Eijck, Bouke P., Facelli, Julio C., Ferraro, Marta B., Grillo, Damian, Habgood, Matthew, Hofmann, Detlef W. M., Hofmann, Fridolin, Jose, K. V. Jovan, Karamertzanis, Panagiotis G., Kazantsev, Andrei V., Kendrick, John, Kuleshova, Liudmila N., Leusen, Frank J. J., Maleev, Andrey V., Misquitta, Alston J., Mohamed, Sharmarke, Needs, Richard J., Neumann, Marcus A., Nikylov, Denis, Orendt, Anita M., Pal, Rumpa, Pantelides, Constantinos C., Pickard, Chris J., Price, Louise S., Price, Sarah L., Scheraga, Harold A., van de Streek, Jacco, Thakur, Tejender S., Tiwari, Siddharth, Venuti, Elisabetta and Zhitkov, Ilia K. (2011) Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test. Acta Crystallographica Section B: Structural Science, 67 (6), 535-551. (doi:10.1107/S0108768111042868).

Record type: Article

Abstract

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.

Full text not available from this repository.

More information

Published date: December 2011
Keywords: prediction, blind test, polymorph, crystal structure prediction
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343417
URI: https://eprints.soton.ac.uk/id/eprint/343417
ISSN: 0108-7681
PURE UUID: 6a92caef-6af4-4963-9b72-95a4c2f5b93a
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Oct 2012 15:33
Last modified: 19 Nov 2019 01:37

Export record

Altmetrics

Contributors

Author: David A. Bardwell
Author: Claire S. Adjiman
Author: Yelena A. Arnautova
Author: Ekaterina Bartashevich
Author: Stephan X. M. Boerrigter
Author: Doris E. Braun
Author: Aurora J. Cruz-Cabeza
Author: Graeme M. Day ORCID iD
Author: Raffaele G. Della Valle
Author: Gautam R. Desiraju
Author: Bouke P. van Eijck
Author: Julio C. Facelli
Author: Marta B. Ferraro
Author: Damian Grillo
Author: Matthew Habgood
Author: Detlef W. M. Hofmann
Author: Fridolin Hofmann
Author: K. V. Jovan Jose
Author: Panagiotis G. Karamertzanis
Author: Andrei V. Kazantsev
Author: John Kendrick
Author: Liudmila N. Kuleshova
Author: Frank J. J. Leusen
Author: Andrey V. Maleev
Author: Alston J. Misquitta
Author: Sharmarke Mohamed
Author: Richard J. Needs
Author: Marcus A. Neumann
Author: Denis Nikylov
Author: Anita M. Orendt
Author: Rumpa Pal
Author: Constantinos C. Pantelides
Author: Chris J. Pickard
Author: Louise S. Price
Author: Sarah L. Price
Author: Harold A. Scheraga
Author: Jacco van de Streek
Author: Tejender S. Thakur
Author: Siddharth Tiwari
Author: Elisabetta Venuti
Author: Ilia K. Zhitkov

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×