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

• Autores: Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; 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, Robert A.; Dzyabchenko, Alexander; Van Eijck, Bouke P.; Elking, Dennis M.; Van Den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; De Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; De Jong, Daniël 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, Artëm 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 Ignacio; 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.; Szalewicz, 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.
• Año de publicación: 2016
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Crystal Structure Prediction; Polymorphism; Lattice Energies; Cambridge Structural Database
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

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 molecule. This blind test has seen substantial growth in the number of participants, 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 Z?? = 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.
Fil: Reilly, Anthony M.. Cambridge Crystallographic Data Centre;
Fil: Cooper, Richard I.. Chemistry Research Laboratory;
Fil: Adjiman, Claire S.. Imperial College London; Reino Unido
Fil: Bhattacharya, Saswata. Fritz Haber Institute Of The Max Planck Society;
Fil: Boese, A. Daniel. Karl-franzens-universitat Graz; Austria
Fil: Brandenburg, Jan Gerit. Colegio Universitario de Londres; Reino Unido. Universitat Bonn; Alemania
Fil: Bygrave, Peter J.. University of Southampton; Reino Unido
Fil: Bylsma, Rita. Radboud Universiteit Nijmegen; Países Bajos
Fil: Campbell, Josh E.. University of Southampton; Reino Unido
Fil: Car, Roberto. University of Princeton; Estados Unidos
Fil: Case, David H.. University of Southampton; Reino Unido
Fil: Chadha, Renu. University Institute Of Pharmaceutical Sciences India; India
Fil: Cole, Jason C.. Cambridge Crystallographic Data Centre;
Fil: Cosburn, Katherine. University of Tulane; Estados Unidos. University of Toronto; Canadá
Fil: Cuppen, Herma M.. Radboud Universiteit Nijmegen; Países Bajos
Fil: Curtis, Farren. University of Tulane; Estados Unidos. University of Carnegie Mellon; Estados Unidos
Fil: Day, Graeme M.. University of Southampton; Reino Unido
Fil: DiStasio, Robert A.. University of Princeton; Estados Unidos. Cornell University; Estados Unidos
Fil: Dzyabchenko, Alexander. Karpov Institute Of Physical Chemistry;
Fil: Van Eijck, Bouke P.. University of Utrecht; Países Bajos. Utrecht University; Países Bajos
Fil: Elking, Dennis M.. Openeye Scientific Software, Inc;
Fil: Van Den Ende, Joost A.. Radboud Universiteit Nijmegen; Países Bajos
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
Fil: Ferraro, Marta B.. Universidad de Buenos Aires; Argentina
Fil: Fusti-Molnar, Laszlo. Openeye Scientific Software, Inc;
Fil: Gatsiou, Christina-Anna. Imperial College London; Reino Unido
Fil: Gee, Thomas S.. University of Southampton; Reino Unido
Fil: De Gelder, René. Radboud Universiteit Nijmegen; Países Bajos
Fil: Ghiringhelli, Luca M.. Fritz Haber Institute Of The Max Planck Society;
Fil: Goto, Hitoshi. Toyohashi University Of Technology;
Fil: Grimme, Stefan. Universitat Bonn; Alemania
Fil: Guo, Rui. Colegio Universitario de Londres; Reino Unido
Fil: Hofmann, Detlef W. M.. Flexcryst; . Polaris;
Fil: Hoja, Johannes. Fritz Haber Institute Of The Max Planck Society;
Fil: Hylton, Rebecca K.. Colegio Universitario de Londres; Reino Unido
Fil: Iuzzolino, Luca. Colegio Universitario de Londres; Reino Unido
Fil: Jankiewicz, Wojciech. University Of Silesia In Katowice;
Fil: De Jong, Daniël T.. Radboud Universiteit Nijmegen; Países Bajos
Fil: Kendrick, John. University Of Bradford;
Fil: De Klerk, Niek J. J.. Radboud Universiteit Nijmegen; Países Bajos
Fil: Ko, Hsin-Yu. University of Princeton; Estados Unidos
Fil: Kuleshova, Liudmila N.. Flexcryst;
Fil: Li, Xiayue. University of Tulane; Estados Unidos. Argonne National Laboratory; Estados Unidos
Fil: Lohani, Sanjaya. University of Tulane; Estados Unidos
Fil: Leusen, Frank J. J.. University Of Bradford;
Fil: Lund, Albert M.. University of Utah; Estados Unidos. Openeye Scientific Software, Inc;
Fil: Lv, Jian. Jilin University; China
Fil: Ma, Yanming. Jilin University; China
Fil: Marom, Noa. University of Carnegie Mellon; Estados Unidos. University of Tulane; Estados Unidos
Fil: Masunov, Artëm E.. University Of Central Florida; . National Research Nuclear University Mephi;
Fil: McCabe, Patrick. Cambridge Crystallographic Data Centre;
Fil: McMahon, David P.. University of Southampton; Reino Unido
Fil: Meekes, Hugo. Radboud Universiteit Nijmegen; Países Bajos
Fil: Metz, Michael P.. University Of Delaware;
Fil: Misquitta, Alston J.. Queen Mary, University Of London;
Fil: Mohamed, Sharmarke. Khalifa University Of Science And Technology;
Fil: Monserrat, Bartomeu. Rutgers, The State University Of New Jersey; . University of Cambridge; Estados Unidos
Fil: Needs, Richard J.. University of Cambridge; Estados Unidos
Fil: Neumann, Marcus A.. No especifica;
Fil: Nyman, Jonas. University of Southampton; Reino Unido
Fil: Obata, Shigeaki. Toyohashi University Of Technology;
Fil: Oberhofer, Harald. Universitat Technical Zu Munich; Alemania
Fil: Oganov, Artem R.. Northwestern Polytechnical University; China. Skolkovo Institute Of Science And Technology; . Moscow Institute Of Physics And Technology; . Stony Brook University;
Fil: Orendt, Anita M.. University of Utah; Estados Unidos
Fil: Pagola, Gabriel Ignacio. Universidad de Buenos Aires; Argentina
Fil: Pantelides, Constantinos C.. Imperial College London; Reino Unido
Fil: Pickard, Chris J.. University of Cambridge; Estados Unidos. Colegio Universitario de Londres; Reino Unido
Fil: Podeszwa, Rafal. University Of Silesia In Katowice;
Fil: Price, Louise S.. Colegio Universitario de Londres; Reino Unido
Fil: Price, Sarah L.. Colegio Universitario de Londres; Reino Unido
Fil: Pulido, Angeles. University of Southampton; Reino Unido
Fil: Read, Murray G.. Cambridge Crystallographic Data Centre;
Fil: Reuter, Karsten. Universitat Technical Zu Munich; Alemania
Fil: Schneider, Elia. University of New York; Estados Unidos
Fil: Schober, Christoph. Universitat Technical Zu Munich; Alemania
Fil: Shields, Gregory P.. Cambridge Crystallographic Data Centre;
Fil: Singh, Pawanpreet. University Institute Of Pharmaceutical Sciences India; India
Fil: Sugden, Isaac J.. Imperial College London; Reino Unido
Fil: Szalewicz, Krzysztof. University Of Delaware;
Fil: Taylor, Christopher R.. University of Southampton; Reino Unido
Fil: Tkatchenko, Alexandre. University Of Luxembourg; . Fritz Haber Institute Of The Max Planck Society;
Fil: Tuckerman, Mark E.. University of New York; Estados Unidos. New York University Shanghai; China. Courant Institute Of Mathematical Sciences;
Fil: Vacarro, Francesca. University of Tulane; Estados Unidos. Loyola University New Orleans;
Fil: Vasileiadis, Manolis. Imperial College London; Reino Unido
Fil: Vazquez-Mayagoitia, Alvaro. Argonne National Laboratory; Estados Unidos
Fil: Vogt, Leslie. University of New York; Estados Unidos
Fil: Wang, Yanchao. Jilin University; China
Fil: Watson, Rona E.. Colegio Universitario de Londres; Reino Unido
Fil: De Wijs, Gilles A.. Radboud Universiteit Nijmegen; Países Bajos
Fil: Yang, Jack. University of Southampton; Reino Unido
Fil: Zhu, Qiang. Stony Brook University;
Fil: Groom, Colin R.. Cambridge Crystallographic Data Centre;