Article

Hunnisett, L. M., Nyman, J., Francia, N. ORCID: https://orcid.org/0000-0003-0936-2342, Abraham, N. S. ORCID: https://orcid.org/0000-0002-4707-909X, Adjiman, C. S. ORCID: https://orcid.org/0000-0002-4573-7722, Aitipamula, S. ORCID: https://orcid.org/0000-0001-7640-9513, Alkhidir, T., Almehairbi, M., Anelli, A., Anstine, D. M., Anthony, J. E., Arnold, J. E. ORCID: https://orcid.org/0000-0002-6212-491X, Bahrami, F., Bellucci, M. A., Bhardwaj, R. M., Bier, I., Bis, J. A., Boese, A. D. ORCID: https://orcid.org/0000-0001-7388-778X, Bowskill, D. H. ORCID: https://orcid.org/0000-0003-2297-1126, Bramley, J. ORCID: https://orcid.org/0000-0003-0215-0355, Brandenburg, J. G., Braun, D. E. ORCID: https://orcid.org/0000-0003-0503-4448, Butler, P. W. V. ORCID: https://orcid.org/0000-0003-2842-836X, Cadden, J. ORCID: https://orcid.org/0000-0002-2747-7277, Carino, S., Chan, E. J., Chang, C., Cheng, B. ORCID: https://orcid.org/0000-0002-3584-9632, Clarke, S. M. ORCID: https://orcid.org/0009-0000-6355-5669, Coles, S. J. ORCID: https://orcid.org/0000-0001-8414-9272, Cooper, R. I. ORCID: https://orcid.org/0000-0001-9651-6308, Couch, R., Cuadrado, R., Darden, T., Day, G. M. ORCID: https://orcid.org/0000-0001-8396-2771, Dietrich, H. ORCID: https://orcid.org/0000-0003-2622-438X, Ding, Y., DiPasquale, A. ORCID: https://orcid.org/0000-0002-9265-8381, Dhokale, B. ORCID: https://orcid.org/0000-0001-7520-4727, van Eijck, B. P., Elsegood, M. R. J. ORCID: https://orcid.org/0000-0002-8984-4175, Firaha, D., Fu, W. ORCID: https://orcid.org/0000-0002-3552-9452, Fukuzawa, K. ORCID: https://orcid.org/0000-0001-5357-8250, Glover, J., Goto, H., Greenwell, C., Guo, R., Harter, J. ORCID: https://orcid.org/0009-0007-6923-5982, Helfferich, J., Hofmann, D. W. M., Hoja, J. ORCID: https://orcid.org/0000-0003-4138-2124, Hone, J. ORCID: https://orcid.org/0000-0002-1997-2796, Hong, R., Hutchison, G., Ikabata, Y. ORCID: https://orcid.org/0000-0003-3811-2908, Isayev, O., Ishaque, O. ORCID: https://orcid.org/0000-0002-6425-6107, Jain, V. ORCID: https://orcid.org/0000-0002-0937-2666, Jin, Y., Jing, A., Johnson, E. R. ORCID: https://orcid.org/0000-0002-5651-468X, Jones, I., Jose, K. V. J., Kabova, E., Keates, A., Kelly, P. F., Khakimov, D., Konstantinopoulos, S. ORCID: https://orcid.org/0000-0002-6546-4004, Kuleshova, L. N. ORCID: https://orcid.org/0000-0002-1656-4244, Li, H., Lin, X., List, A., Liu, C., Liu, Y. M., Liu, Z., Liu, Z.-P., Lubach, J. W., Marom, N. ORCID: https://orcid.org/0000-0002-1508-1312, Maryewski, A. A., Matsui, H. ORCID: https://orcid.org/0000-0003-1956-9603, Mattei, A., Mayo, R. A., Melkumov, J. W. ORCID: https://orcid.org/0000-0001-5440-2476, Mohamed, S. ORCID: https://orcid.org/0000-0002-5195-2533, Momenzadeh Abardeh, Z., Muddana, H. S., Nakayama, N. ORCID: https://orcid.org/0000-0002-1316-1861, Nayal, K. S., Neumann, M. A., Nikhar, R. ORCID: https://orcid.org/0000-0001-6828-7376, Obata, S., O'Connor, D., Oganov, A. R. ORCID: https://orcid.org/0000-0001-7082-9728, Okuwaki, K. ORCID: https://orcid.org/0000-0002-4510-5717, Otero-de-la-Roza, A., Pantelides, C. C., Parkin, S., Pickard, C. J., Pilia, L. ORCID: https://orcid.org/0000-0001-8753-7094, Pivina, T., Podeszwa, R., Price, A. J. A. ORCID: https://orcid.org/0000-0003-3239-8319, Price, L. S. ORCID: https://orcid.org/0000-0002-7633-1987, Price, S. L., Probert, M. R. ORCID: https://orcid.org/0000-0002-2412-7917, Pulido, A., Ramteke, G. R., Rehman, A. U. ORCID: https://orcid.org/0000-0003-4330-2837, Reutzel-Edens, S. M., Rogal, J. ORCID: https://orcid.org/0000-0002-6268-380X, Ross, M. J. ORCID: https://orcid.org/0000-0003-1830-7150, Rumson, A. F. ORCID: https://orcid.org/0009-0004-1737-0267, Sadiq, G., Saeed, Z. M., Salimi, A. ORCID: https://orcid.org/0000-0003-0413-2185, Salvalaglio, M. ORCID: https://orcid.org/0000-0003-3371-2090, Sanders de Almada, L., Sasikumar, K., Sekharan, S. ORCID: https://orcid.org/0000-0003-4747-2139, Shang, C., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shinohara, K., Shi, B. ORCID: https://orcid.org/0000-0001-9039-2156, Shi, X., Skillman, A. G., Song, H., Strasser, N. ORCID: https://orcid.org/0000-0003-3103-9701, van de Streek, J. ORCID: https://orcid.org/0000-0002-3026-4213, Sugden, I. J., Sun, G., Szalewicz, K., Tan, B. I., Tan, L., Tarczynski, F., Taylor, C. R., Tkatchenko, A., Tom, R., Tuckerman, M. E., Utsumi, Y., Vogt-Maranto, L., Weatherston, J. ORCID: https://orcid.org/0000-0002-8771-705X, Wilkinson, L. J. ORCID: https://orcid.org/0000-0003-2245-5922, Willacy, R. D., Wojtas, L., Woollam, G. R. ORCID: https://orcid.org/0000-0003-1417-1583, Yang, Z., Yonemochi, E. ORCID: https://orcid.org/0000-0001-5255-5129, Yue, X., Zeng, Q., Zhang, Y., Zhou, T., Zhou, Y., Zubatyuk, R. ORCID: https://orcid.org/0000-0002-7285-9389 and Cole, J. C. ORCID: https://orcid.org/0000-0002-0291-6317 (2024) The seventh blind test of crystal structure prediction: structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 80 (6). pp. 517-547. ISSN 2052-5206 doi: 10.1107/S2052520624007492

Hunnisett, L. M., Francia, N. ORCID: https://orcid.org/0000-0003-0936-2342, Nyman, J., Abraham, N. S. ORCID: https://orcid.org/0000-0002-4707-909X, Aitipamula, S. ORCID: https://orcid.org/0000-0001-7640-9513, Alkhidir, T., Almehairbi, M., Anelli, A., Anstine, D. M., Anthony, J. E., Arnold, J. E. ORCID: https://orcid.org/0000-0002-6212-491X, Bahrami, F., Bellucci, M. A., Beran, G. J. O. ORCID: https://orcid.org/0000-0002-2229-2580, Bhardwaj, R. M., Bianco, R., Bis, J. A., Boese, A. D. ORCID: https://orcid.org/0000-0001-7388-778X, Bramley, J. ORCID: https://orcid.org/0000-0003-0215-0355, Braun, D. E. ORCID: https://orcid.org/0000-0003-0503-4448, Butler, P. W. V. ORCID: https://orcid.org/0000-0003-2842-836X, Cadden, J. ORCID: https://orcid.org/0000-0002-2747-7277, Carino, S., Červinka, C., Chan, E. J., Chang, C., Clarke, S. M. ORCID: https://orcid.org/0009-0000-6355-5669, Coles, S. J. ORCID: https://orcid.org/0000-0001-8414-9272, Cook, C. J. ORCID: https://orcid.org/0000-0002-2015-3704, Cooper, R. I. ORCID: https://orcid.org/0000-0001-9651-6308, Darden, T., Day, G. M. ORCID: https://orcid.org/0000-0001-8396-2771, Deng, W., Dietrich, H. ORCID: https://orcid.org/0000-0003-2622-438X, DiPasquale, A. ORCID: https://orcid.org/0000-0002-9265-8381, Dhokale, B. ORCID: https://orcid.org/0000-0001-7520-4727, van Eijck, B. P., Elsegood, M. R. J. ORCID: https://orcid.org/0000-0002-8984-4175, Firaha, D., Fu, W. ORCID: https://orcid.org/0000-0002-3552-9452, Fukuzawa, K. ORCID: https://orcid.org/0000-0001-5357-8250, Galanakis, N., Goto, H., Greenwell, C., Guo, R., Harter, J. ORCID: https://orcid.org/0009-0007-6923-5982, Helfferich, J., Hoja, J. ORCID: https://orcid.org/0000-0003-4138-2124, Hone, J. ORCID: https://orcid.org/0000-0002-1997-2796, Hong, R., Hušák, M., Ikabata, Y. ORCID: https://orcid.org/0000-0003-3811-2908, Isayev, O., Ishaque, O. ORCID: https://orcid.org/0000-0002-6425-6107, Jain, V. ORCID: https://orcid.org/0000-0002-0937-2666, Jin, Y., Jing, A., Johnson, E. R. ORCID: https://orcid.org/0000-0002-5651-468X, Jones, I., Jose, K. V. J., Kabova, E., Keates, A., Kelly, P. F., Klimeš, J., Kostková, V., Li, H., Lin, X., List, A., Liu, C., Liu, Y. M., Liu, Z., Lončarić, I., Lubach, J. W., Ludík, J., Maryewski, A. A., Marom, N. ORCID: https://orcid.org/0000-0002-1508-1312, Matsui, H. ORCID: https://orcid.org/0000-0003-1956-9603, Mattei, A., Mayo, R. A., Melkumov, J. W. ORCID: https://orcid.org/0000-0001-5440-2476, Mladineo, B. ORCID: https://orcid.org/0000-0003-1742-4670, Mohamed, S. ORCID: https://orcid.org/0000-0002-5195-2533, Momenzadeh Abardeh, Z., Muddana, H. S., Nakayama, N. ORCID: https://orcid.org/0000-0002-1316-1861, Nayal, K. S., Neumann, M. A., Nikhar, R. ORCID: https://orcid.org/0000-0001-6828-7376, Obata, S., O'Connor, D., Oganov, A. R. ORCID: https://orcid.org/0000-0001-7082-9728, Okuwaki, K. ORCID: https://orcid.org/0000-0002-4510-5717, Otero-de-la-Roza, A., Parkin, S., Parunov, A., Podeszwa, R., Price, A. J. A. ORCID: https://orcid.org/0000-0003-3239-8319, Price, L. S. ORCID: https://orcid.org/0000-0002-7633-1987, Price, S. L., Probert, M. R. ORCID: https://orcid.org/0000-0002-2412-7917, Pulido, A., Ramteke, G. R., Rehman, A. U. ORCID: https://orcid.org/0000-0003-4330-2837, Reutzel-Edens, S. M., Rogal, J. ORCID: https://orcid.org/0000-0002-6268-380X, Ross, M. J. ORCID: https://orcid.org/0000-0003-1830-7150, Rumson, A. F. ORCID: https://orcid.org/0009-0004-1737-0267, Sadiq, G., Saeed, Z. M., Salimi, A. ORCID: https://orcid.org/0000-0003-0413-2185, Sasikumar, K., Sekharan, S. ORCID: https://orcid.org/0000-0003-4747-2139, Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shi, B. ORCID: https://orcid.org/0000-0001-9039-2156, Shi, X., Shinohara, K., Skillman, A. G., Song, H., Strasser, N. ORCID: https://orcid.org/0000-0003-3103-9701, van de Streek, J. ORCID: https://orcid.org/0000-0002-3026-4213, Sugden, I. J., Sun, G., Szalewicz, K., Tan, L., Tang, K. ORCID: https://orcid.org/0009-0009-1616-6084, Tarczynski, F., Taylor, C. R., Tkatchenko, A., Touš, P., Tuckerman, M. E., Unzueta, P. A. ORCID: https://orcid.org/0000-0002-0371-4805, Utsumi, Y., Vogt-Maranto, L., Weatherston, J. ORCID: https://orcid.org/0000-0002-8771-705X, Wilkinson, L. J. ORCID: https://orcid.org/0000-0003-2245-5922, Willacy, R. D., Wojtas, L., Woollam, G. R. ORCID: https://orcid.org/0000-0003-1417-1583, Yang, Y. ORCID: https://orcid.org/0000-0001-9905-126X, Yang, Z., Yonemochi, E. ORCID: https://orcid.org/0000-0001-5255-5129, Yue, X., Zeng, Q., Zhou, T., Zhou, Y., Zubatyuk, R. ORCID: https://orcid.org/0000-0002-7285-9389 and Cole, J. C. ORCID: https://orcid.org/0000-0002-0291-6317 (2024) The seventh blind test of crystal structure prediction: structure ranking methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 80 (6). ISSN 2052-5206 doi: 10.1107/S2052520624008679

Hackl, E., Ermonlina, I. and Kabova, E. (2023) Effect of lubricants on the properties of tablets compressed from varied size granules. British Journal of Pharmacy, 8 (2). ISSN 2058-8356 doi: 10.5920/bjpharm.1395

Kabova, E. A., Blundell, C. D., Muryn, C. A., Whitehead, G. F. S., Vitorica-Yrezabal, I. J., Ross, M. J. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2022) SDPD-SX: combining a single crystal X-ray diffraction setup with advanced powder data structure determination for use in early stage drug discovery. CrystEngComm, 24 (24). pp. 4337-4340. ISSN 1466-8033 doi: 10.1039/D2CE00387B

Parker, S. F., Funnell, N. P., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Kabova, E. A., Häußner, T., Hasselback, H.-J., Braune, S., Kobler, C. and Albers, P. W. (2021) Structure and spectroscopy of methionyl-methionine for aquaculture. Scientific Reports, 11. 458. ISSN 2045-2322 doi: 10.1038/s41598-020-80385-z

Salimi, S., Hart, L. R., Feula, A., Hermida-Merino, D., Touré, A. B. R., Kabova, E. A., Ruiz-Cantu, L., Irvine, D. J., Wildman, R., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Hayes, W. ORCID: https://orcid.org/0000-0003-0047-2991 (2019) Property enhancement of healable supramolecular polyurethanes. European Polymer Journal, 118. pp. 88-96. ISSN 0014-3057 doi: 10.1016/j.eurpolymj.2019.05.042

Gadd, A. J. R., Castelletto, V., Kabova, E., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Perrie, Y., Hamley, I. ORCID: https://orcid.org/0000-0002-4549-0926, Cobb, A. J. A., Greco, F. and Edwards, A. D. ORCID: https://orcid.org/0000-0003-2369-989X (2018) High potency of lipid conjugated TLR7 agonist requires nanoparticulate or liposomal formulation. European Journal of Pharmaceutical Sciences, 123. pp. 268-276. ISSN 0928-0987 doi: 10.1016/j.ejps.2018.07.048

Kabova, E. A., Blundell, C. D. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2018) Pushing the limits of molecular crystal structure determination from powder diffraction data in high-throughput chemical environments. Journal of Pharmaceutical Sciences, 107 (8). pp. 2042-2047. ISSN 0022-3549 doi: 10.1016/j.xphs.2018.04.010

Kabova, E. A., Cole, J. C., Korb, O., Williams, A. C. ORCID: https://orcid.org/0000-0003-3654-7916 and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2017) Improved crystal structure solution from powder diffraction data by the use of conformational information. Journal of Applied Crystallography, 50. pp. 1421-1427. ISSN 0021-8898 doi: 10.1107/S1600576717012596

Kabova, E. A., Cole, J. C., Korb, O., López-Ibáñez, M., Williams, A. ORCID: https://orcid.org/0000-0003-3654-7916 and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2017) Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm. Journal of Applied Crystallography, 50. pp. 1411-1420. ISSN 0021-8898 doi: 10.1107/S1600576717012602

Ravishankar, D., Salamah, M., Attina, A., Pothi, R., Vallance, T. M., Javed, M., Williams, H. F., Alzahrani, E. M. S., Kabova, E., Vaiyapuri, R., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Gibbins, J. ORCID: https://orcid.org/0000-0002-0372-5352, Strohfeldt, K., Greco, F., Osborn, H. M. I. ORCID: https://orcid.org/0000-0002-0683-0457 and Vaiyapuri, S. ORCID: https://orcid.org/0000-0002-6006-6517 (2017) Ruthenium-conjugated chrysin analogues modulate platelet activity, thrombus formation and haemostasis with enhanced efficacy. Scientific Reports, 7. 5738. ISSN 2045-2322 doi: 10.1038/s41598-017-05936-3

Buist, A. R., Edgeley, D. S., Kabova, E. A., Kennedy, A. R., Hooper, D., Rollo, D. G., Shankland, K. and Spillman, M. J. (2015) Salt and ionic cocrystalline forms of amides: protonation of carbamazepine in aqueous media. Crystal Growth & Design, 15 (12). pp. 5955-5962. ISSN 1528-7483 doi: 10.1021/acs.cgd.5b01223

Thesis

Kabova, E. A. (2016) Enhanced structure determination from powder diffraction data via algorithm optimisation and the use of conformational information. PhD thesis, University of Reading.