Exploratory Science
Our exploratory science team explores prototypes and possible areas of research.
The team contributes to publication outputs and conducts early exploration work investigating the viability of research directions that will support our mission to drive forward structural science.
Selected Publications
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
The Advantages of Flexibility: The Role of Entropy in Crystal Structures Containing C–H···F Interactions
Cameron J. G. Wilson, Jan Plesniar, Heike Kuhn, Jeff Armstrong, Peter A. Wood, Simon Parsons
Deep generative models for 3D molecular structure
Benoit Baillif, Jason Cole, Patrick McCabe, Andreas Bender
Assessing conformations of small molecules with crystallographic databases
Patrick McCabe, Jason C. Cole
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
Benoit Baillif, Jason Cole, Ilenia Giangreco, Patrick McCabe, Andreas Bender
Discerning subtle high-pressure phase transitions in glyphosate
C. J. G. Wilson, P. A. Wood, S. Parsons
The Intermolecular Interactions of Organic Fluorine Seen in Perspective
Jason C. Cole, Robin Taylor
Prior Likelihoods and Space Group Preferences of Solvates
Jason C Cole, Paul R. Raithby and Robin Taylor