CCDC Publications
As an active, independent research centre, we publish regularly in the scientific literature.
Here we present papers published in the scientific literature by the CCDC team and with our collaborators across industry and academia.
Exploring Data Curation and Management in Physical Sciences: A Report from the PSDI Roadshow in Cambridge and Southampton
Agnes Jasinska, Ian Bruno, Cian Dingle, Cerys Willoughby & Nicola Knight
DOI
10.5281/zenodo.17078903
Data-Driven Generation of Conformational Ensembles and Ternary Complexes for PROTAC and Other Chimera Systems
Fabio Montisci, Laura Friggeri, Kepa K. Burusco-Goni, Patrick McCabe, Bojana Popovic & Jason C. Cole*
DOI
https://doi.org/10.1021/acs.jcim.5c00880
Recent Computational Advances in the Identification of Cryptic Binding Sites for Drug Discovery
Dorota Gašparíková , Rupesh Chikhale , Jason Cole , Ehmke Pohl
DOI
https://doi.org/10.1093/bioadv/vbaf156
Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics
Robert C. Glen, Jason C. Cole & James J. P. Stewart
DOI
https://doi.org/10.1007/s00894-025-06423-7
Progress in the understanding of traditional and nontraditional molecular interactions
Robin Taylor, Jason C. Cole
DOI
https://doi.org/10.1016/B978-0-443-29808-0.00013-3
Collaborative development and sustainability of digital chemical data standards
Leah McEwen* (Chair), Ian Bruno, Ilia Dorokhov, Richard Hartshorn, Simon Hodson, Carsten Kettner, Sarah Kilz, Oliver Koepler, Steffen Neuman, Wendy Patterson, John Rumble, Dana Vanderwall
DOI
https://doi.org/10.1515/ci-2025-0317
SA-Score: Measuring Data Sharing Effort through the Lens of Open Science and the FAIR Principles
Stall, S., Bandrowski, A., Nurnberger, A., Agarwal, D., Anderson, J., Ayliffe, J., Bishop, B. W., Bruno, I., Buck, J., Carpenter, T., Caudill, C., Chandler, Z., Damerow, J., Downs, R., Duerr, R., Elbert, D., Faniel, I. M., Ferguson, A., Grethe, J., Wyborn, L.
DOI
https://doi.org/10.5281/zenodo.15579123
Advances in structural science: Education, outreach, and research applications
Charles Bou-Nader, Jamaine Davis, Louise N. Dawe, David S. Goodsell, James Kaduk, Bart Kahr; Helen Maynard-Casely, Brandon Q. Mercado, Beata E. Mierzwa, Olayinka Olatunji-Ojo, Allen Oliver, Christine Zardecki, Shao-Liang Zheng
DOI
10.1063/4.0000304
Natural modulators of abscisic acid Signaling: Insights into polyphenol-based antagonists and their role in ABA receptor regulation
Javier Merino, María Rivera-Moreno, Mar Bono, Diego Núñez-Villanueva, Ana González-Vega, Cristian Mayordomo, Lourdes Infantes, Rupesh Chikhale, Pedro L. Rodríguez, and Armando Albert
DOI
10.1016/j.plaphy.2025.110155
Combining experiment and prediction to explore surface chemistry and dissolution
Andrew G. P. Maloney
DOI
10.1107/S2052252525001782
Spatial and Temporal Visualization of Polymorphic Transformations in Pharmaceutical Tablets
Iain Oswald, Julia Gasol-Cardona, Martin R. Ward, Olof Gutowski, Jakub Drnec, Christian Jandl, Danny Stam, Andrew G.P. Maloney, Daniel Markl, Stephen W.T. Price
DOI
10.1002/anie.202412976
The seventh blind test of crystal structure prediction: structure ranking methods
Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Gregory J. O. Beran, Rajni M. Bhardwaj, Raffaello Bianco, Joanna A. Bis, A. Daniel Boese, James Bramley, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Ctirad Červinka, Eric J. Chan, Chao Chang, Sarah M. Clarke, Simon J. Coles, Cameron J. Cook, Richard I. Cooper, Tom Darden, Graeme M. Day, Wenda Deng, Hanno Dietrich, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Nikolaos Galanakis, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Johannes Hoja, John Hone, Richard Hong, Michal Hušák, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Jiří Klimeš, Veronika Kostková, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Ivor Lončarić, Joseph W. Lubach, Jan Ludík, Alexander A. Maryewski, Noa Marom, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O’Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Sean Parkin, Antonio Parunov, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Kenneth Shankland, Baimei Shi, Xuekun Shi, Kotaro Shinohara, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Lu Tan, Kehan Tang, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Petr Touš, Mark E. Tuckerman, Pablo A. Unzueta, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Tian Zhou, Yunfei Zhou, Roman Zubatyuk, Jason C. Cole
DOI
10.1107/S2052520624008679