Yes / The sixth blind test of organic crystal-structure prediction (CSP) methods has been
held, with five target systems: a small nearly rigid molecule, a polymorphic former
drug candidate, a chloride salt hydrate, a co-crystal, and a bulky
exible molecule.
This blind test has seen substantial growth in the number of submissions, with the
broad range of prediction methods giving a unique insight into the state of the art
in the field. Significant progress has been seen in treating
flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and best practices for
performing CSP calculations. All of the targets, apart from a single potentially
disordered Z0 = 2 polymorph of the drug candidate, were predicted by at least
one submission. Despite many remaining challenges, it is clear that CSP methods
are becoming more applicable to a wider range of real systems, including salts,
hydrates and larger flexible molecules. The results also highlight the potential for
CSP calculations to complement and augment experimental studies of organic solid
forms. / EPSRC (grants EP/J01110X/1 and EP/K018132/1) and the European Research Council under the European Union’s Seventh Framework Programme (FP/2007-2013)/ERC through grant agreements n. 307358 (ERC-stG- 2012-ANGLE) and n. 321156 (ERC-AG-PE5-ROBOT). The Russian Foundation (14-03-01091). GlaxoSmithKline, Merck, and Vertex. VIDI Research Program 700.10.427, which is financed by The Netherlands Organisation for Scientific Research (NWO), and the European Research Council (ERC-2010-StG, grant agreement n. 259510-KISMOL). Foundation for Fundamental Research on Matter (FOM). NSF grant number ACI-1053575. University of Buenos Aires and the Argentinian Research Council. Conflex Corp. and Ministry of Education, Culture, Sports, Science and Technology. Louisiana Board of Regents Award # LEQSF(2014-17)-RD-A-10 “Toward Crystal Engineering from First Principles”, the NSF award # EPS-1003897 “The Louisiana Alliance for Simulation-Guided Materials Applications (LA-SiGMA)”, and by the Tulane Committee on Research Summer Fellowship. Solar Technologies Go Hybrid initiative of the State of Bavaria, Germany. U.S. Department of Energy under contract DE-AC02-06CH11357. EPSRC (EP/J003840/1, EP/J014958/1) and [EP/J017639/1]. Leadership Fellowship Grant [EP/K013688/1]. Robinson College, Cambridge, and the Cambridge Philosophical Society for a Henslow Research Fellowship. Army Research Office under Grant W911NF-13-1- 0387 and by the National Science Foundation Grant CHE-1152899. Polish National Science Centre Grant No. DEC-2012/05/B/ST4/00086. EPSRC, though grant ESPRC EP/K039229/1, and Eli Lilly. The PhD students support: RKH by a joint UCL Max-Planck Society Magdeburg Impact studentship, REW by a UCL Impact studentship; LI by the Cambridge Crystallographic Data Centre and the M3S Centre for Doctoral Training (EPSRC EP/G036675/1). Army Research Office Grant W911NF-13-1-0387 and by the National Science Foundation Grant CHE-1152899. U.S. Army Research Laboratory and the U.S. Army Research Office under contract/grant number W911NF-13-1-0387 (MET and LV) and MRSEC program of the National Science Foundation under Award Number DMR-1420073 (MET and ES). U.S. Army Research Laboratory and the U.S. Army Research Office contract/grant number W911NF-13-1- 0387 and by the National Science Foundation Grant CHE-1152899. National Science Foundation (DMR-1231586), the Government of Russian Federation (Grant No. 14.A12.31.0003), the Foreign Talents Introduction and Academic Exchange Program (No. B08040) and the Russian Science Foundation, project no. 14-43-00052, base organization Photochemistry Center of the Russian Academy of Sciences. Army Research Office Grant W911NF-13-1-0387 and the National Science Foundation Grant CHE-1152899. Deutsche Forschungsgemeinschaft program DFG-SPP 1807. Department of Energy (DOE) Grant Nos. DE-SC0008626. Office of Science of the U.S. Department of Energy Contract No. DE-AC02-06CH11357. Office of Science of the U.S. Department of Energy contract No. DEAC02-05CH11231.
| Identifer | oai:union.ndltd.org:BRADFORD/oai:bradscholars.brad.ac.uk:10454/8580 |
| Date | 04 April 2016 |
| Creators | Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, D.A., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A. Jr, Dzyabchenko, A., van Eijck, B.P., Elking, D.M., van den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C-A., Gee, T.S., de Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., de Jong, D.T., Kendrick, John, de Klerk, N.J.J., Ko, H-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, Frank J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R. |
| Source Sets | Bradford Scholars |
| Language | English |
| Detected Language | English |
| Type | Article, Accepted manuscript |
| Rights | © 2016 International Union of Crystallography. Reproduced in accordance with the publisher's self-archiving policy., Unspecified |
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