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    Report on the sixth blind test of organic crystal-structure prediction methods

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    Kendrick_Acta_Crystallographica_Section_B_Final.pdf (947.3Kb)
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    Publication date
    2016-08
    Author
    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.
    Show allShow less
    Keyword
    Organic crystal-structure prediction (CSP) methods; Blind test
    Rights
    © 2016 International Union of Crystallography. Reproduced in accordance with the publisher's self-archiving policy.
    Peer-Reviewed
    Yes
    
    Metadata
    Show full item record
    Abstract
    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.
    URI
    http://hdl.handle.net/10454/8580
    Version
    Accepted Manuscript
    Citation
    Reilly AM, Cooper RI and Adjiman CS et al. (2016) Report on the sixth blind test of organic crystal-structure prediction methods. Acta Crystallographica Section B. 72(4): 439-549.
    Link to publisher’s version
    http://dx.doi.org/10.1107/S2052520616007447
    Type
    Article
    Collections
    Life Sciences Publications

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