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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______348::27a04737bb1278de73e2552d2c84252d
https://eprints.soton.ac.uk/393981/

Use of molecular dynamics methods in conformational analysis. Glycol. A model study.

Autor: Hooft, Rob W. W., van Eijck, Bouke P., Kroon, Jan

Publikováno v: Journal of Chemical Physics; 9/1/1992, Vol. 97 Issue 5, p3639, 8p

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Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization.

Autor: van Eijck, Bouke P., Mooij, Wijnand T. M., Kroon, Jan

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A test of crystal structure prediction of small organic molecules.

Autor: Lommerse, Jos P. M., Motherwell, W. D. Sam, Ammon, Herman L., Dunitz, Jack D., Gavezzotti, Angelo, Hofmann, Detlef W. M., Leusen, Frank J. J., Mooij, Wijnand T. M., Price, Sarah L., Schweize, Bernd, Schmidt, Martin U., Van Eijck, Bouke P., Verwer, Paul, Williams, Donald E.

Publikováno v: Acta Crystallographica: Section B (Wiley-Blackwell); Aug2000, Vol. 56 Issue 4, p697-714, 18p, 3 Diagrams, 6 Charts