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

Autor: Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswate, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, David H., Chadha, Renu, Cole, Jason C., Cosburn, Katherine, Cuppen, Herma M., Curtis, Farren, Day, Graeme M., DiStasio Jr, Robert A., Dzyabchenko, Alexander, van Eijck, Bouke P., Elking, Dennis M., can den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Chritina-Anna, Gee, Thomas S., de Gelder, Rene, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W.M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniel T., Kendrick, John, de Klerk, Niek J.J., Ko, Hsin-Yu, Kuleshova, Liudmila N., Li, Xiayue, Lohani, Sanjaya, Leusen, Frank J.J., Lund, Albert M., Lv, Jian, Ma, Yanming, Marom, Noa, Masunov, Artem E., McCabe, Patrick, McMahon, David P., Meekes, Hugo, Metz, Michael P., Misquitta, Alston J., Mohamed, Sharmarke, Monserrat, Bartomeu, Needs, Richard J., Neumann, Marcus A., Nyman, Jonas, Obata, Shigeaki, Oberhofer, Harald, Oganov, Artem R., Orendt, Anita M., Pagola, Gabriel I., Pantelides, Constantinos C., Pickard, Chris J., Podeszwa, Rafal, Price, Louise S., Price, Sarah L., Pulido, Angeles, Read, Murray G., Reuter, Karsten, Schneider, Elia, Schober, Christoph, Shields, Gregory P., Singh, Pawanpreet, Sugden, Isaac J., Szaleqicz, Krzysztof, Taylor, Christopher R., Tkatchenko, Alexandre, Tuckerman, Mark E., Vacarro, Francesca, Vasileiadis, Manolis, Vazquez-Mayagoitia, Alvaro, Vogt, Leslie, Wang, Yanchao, Watson, Rona E., de Wijs, Gilles A., Yang, Jack, Zhu, Qiang, Groom, Colin R.

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 flexible molecu

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https://eprints.soton.ac.uk/393981/

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

Autor: Reilly AM; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., Cooper RI; Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England., Adjiman CS; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England., Bhattacharya S; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Boese AD; Department of Chemistry, Institute of Physical and Theoretical Chemistry, University of Graz, Heinrichstraße 28/IV, 8010 Graz, Austria., Brandenburg JG; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany., Bygrave PJ; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Bylsma R; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Campbell JE; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Car R; Department of Chemistry, Princeton University, Princeton, NJ 08544, USA., Case DH; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Chadha R; University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India., Cole JC; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., Cosburn K; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA., Cuppen HM; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Curtis F; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA., Day GM; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., DiStasio RA Jr; Department of Chemistry, Princeton University, Princeton, NJ 08544, USA., Dzyabchenko A; Karpov Institute of Physical Chemistry, Moscow, Russia., van Eijck BP; Utrecht University, The Netherlands., Elking DM; OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA., van den Ende JA; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Facelli JC; Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, USA., Ferraro MB; Departamento de Física and Ifiba (CONICET) Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina., Fusti-Molnar L; OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA., Gatsiou CA; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England., Gee TS; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., de Gelder R; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Ghiringhelli LM; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Goto H; Educational Programs on Advanced Simulation Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Grimme S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany., Guo R; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Hofmann DW; CRS4, Parco Scientifico e Tecnologico, POLARIS, Edificio 1, 09010 PULA, Italy., Hoja J; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Hylton RK; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Iuzzolino L; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Jankiewicz W; Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland., de Jong DT; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Kendrick J; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., de Klerk NJ; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Ko HY; Department of Chemistry, Princeton University, Princeton, NJ 08544, USA., Kuleshova LN; FlexCryst, Schleifweg 23, 91080 Uttenreuth, Germany., Li X; Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England., Lohani S; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA., Leusen FJ; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., Lund AM; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England., Lv J; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Ma Y; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Marom N; Department of Chemistry, Institute of Physical and Theoretical Chemistry, University of Graz, Heinrichstraße 28/IV, 8010 Graz, Austria., Masunov AE; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany., McCabe P; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., McMahon DP; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Meekes H; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Metz MP; University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India., Misquitta AJ; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA., Mohamed S; Department of Physics, University of Toronto, Toronto, Canada M5S 1A7., Monserrat B; Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213, USA., Needs RJ; Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213, USA., Neumann MA; Karpov Institute of Physical Chemistry, Moscow, Russia., Nyman J; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Obata S; Educational Programs on Advanced Simulation Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Oberhofer H; Utrecht University, The Netherlands., Oganov AR; OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA., Orendt AM; Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, USA., Pagola GI; Departamento de Física and Ifiba (CONICET) Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina., Pantelides CC; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England., Pickard CJ; Educational Programs on Advanced Simulation Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Podeszwa R; Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland., Price LS; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Price SL; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Pulido A; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Read MG; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., Reuter K; Utrecht University, The Netherlands., Schneider E; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Schober C; Utrecht University, The Netherlands., Shields GP; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., Singh P; University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India., Sugden IJ; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England., Szalewicz K; University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India., Taylor CR; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Tkatchenko A; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Tuckerman ME; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Vacarro F; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England., Vasileiadis M; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England., Vazquez-Mayagoitia A; Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England., Vogt L; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., Wang Y; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Watson RE; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England., de Wijs GA; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands., Yang J; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England., Zhu Q; OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA., Groom CR; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.

Publikováno v: Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2016 Aug 01; Vol. 72 (Pt 4), pp. 439-59. Date of Electronic Publication: 2016 Aug 01.