Conformational Change in Molecular Crystals: Impact of solvate formation and importance of conformational free energies.

Wright, Sarah; Cole, Jason; Cruz-Cabeza, Aurora, Cryst. Growth Des., 2021, 21,12 6924-6936, DOI: 10.1021/acs.cgd.1c00833

Colourful 4,4-Bipyridine-Squaric Acid Multicomponent Complexes with Varying Degrees of Proton Transfer: Exploring the Nature of New Form IV in the Salt Co-crystal Continuum

Joanna Stevens, Cryst. Growth Des., 2021, 22 779-787, DOI: 10.1021/acs.cgd.1c01290

Validation of a field-based ligand screener using a novel benchmarking data set for assessing 3D-based virtual screening methods.

Ilenia Giangreco, Abhik Mukhopadhyay and Jason C. Cole, J. Chem. Inf. Model., 2021, 61 5841-5852, DOI: 10.1021/acs.jcim.1c00866

Augmenting structure-based design with experimental protein-ligand interaction data: molecular recognition, interactive visualization and rescoring

Andreas Tosstorff, Bernd Kuhn, Jason C. Cole, Robin Taylor, ChemMedChem, 2021, 16 3428-3438, DOI: 10.1002/cmdc.202100387

Automated In-Silico Energy Mapping of Facet Specific Inter-Particle Interactions

Alexandru A. Moldovan, Radoslav Penchev, Robert B. Hammond, Jakub Janowiak, Thomas Hardcastle, Andrew Maloney, Simon Connell, Cryst. Growth Des., 2021, 21 5780-5791, DOI: 10.1021/acs.cgd.1c00674

The launch of a freely accessible MOF CIF collection from the CSD

Aurelia Li, Rocio Bueno Perez, Seth Wiggin, Suzanna C. Ward, Peter A. Wood, David Fairen-Jimenez, Matter, 2021, 4,4 1105, DOI: 10.1016/j.matt.2021.03.006

FAIR and Open Data in Science: The Opportunity for IUPAC

Ian Bruno, Simon Coles, Wolfram Koch, Leah McEwen, Fabienne Meyers, Shelley Stall, Chemistry International, 2021, 43, no. 3 12, DOI: 10.1515/ci-2021-0304

Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physical Chemical Properties

Chang Wang, Ian Rosbottom, Thomas D. Turner, Sydney Laing, Andrew G. P. Maloney, Ahmad Y. Sheikh, Robert Docherty, Qiuxiang. Yin,Kevin J. Roberts, Pharm. Res., 2021, 38 971-990, DOI: 10.1007/s11095-021-03048-2

Mechanistic insight into the fluorescence activity of forensic fingerprinting reagents

L. M. Hunnisett, P. F. Kelly, S. Bleay, F. Plasser, R. King, B. McMurchie, and P. Goddard, AIP J. Chem. Phys., 2021, 154 124313, DOI: 10.1063/5.0040555

FAIR enough?

Robert M. Hanson, Damien Jeannerat, Mark Archibald, Ian Bruno, Stuart Chalk, Antony N. Davies, Robert J. Lancashire, Jeffrey Lang, Henry S. Rzepa, Spectroscopy Europe, 2021, 25, DOI: 10.1255/sew.2021.a9

First global analysis of the GSK database of small molecule crystal structures

Leen N. Kalash, Jason C. Cole, Royston C. B. Copley, Colin M. Edge, Alexandru A. Moldovan, Ghazala Sadiq, Cheryl L. Docherty, CrystEngComm, 2021, 23 5430, DOI: 10.1039/D1CE00665G

Suppression of isotopic polymorphism

Nicholas P. Funnell, David R. Allan, Andrew G. P. Maloney, Ronald I. Smith, Cameron J. G. Wilson, Simon Parsons, CrystEngComm, 2021, 23 769, DOI: 10.1039/D0CE01636E

One class classification as a practical approach for accelerating π–π co-crystal discovery

Aikaterini Vriza, Angelos B. Canaj, Rebecca Vismara, Laurence J. Kershaw Cook, Troy D. Manning, Michael W. Gaultois, Peter A. Wood, Vitaliy Kurlin, Neil Berry, Matthew S. Dyer, Matthew J. Rosseinsky, Chemical Science, 2021, 12 1702, DOI: 10.1039/D0SC04263C

Prior Likelihoods and Space Group Preferences of Solvates

Jason C Cole, Paul R. Raithby and Robin Taylor, Cryst. Growth Des., 2021, 21,2 1178-1189, DOI: 10.1021/acs.cgd.0c01490

Mapping the cooperativity pathways in spin crossover complexes

M. G. Reeves, E. Tailleur, P. A. Wood, M. Marchivie, G. Chastanet, P. Guionneau, S. Parsons, Chemical Science, 2021, 12 1007-1015, DOI: 10.1039/D0SC05819J