Computational and Data Science
The Computational and Data Science team conducts research into state-of-the-art computational chemistry, drives industry-defining, data-based insights, and integrates relevant tools into the CCDC suite.
Selected Publications
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
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
Polymer-Assisted Polymorph Transition in Melt-Processed Molecular Semiconductor Crystals
Pallavi Sundaram, Rochelle B. Spencer, Akash Tiwari, St. John Whittaker, Trinanjana Mandal, Yongfan Yang, Emma K. Holland, Christopher J. Kingsbury, Mia Klopfenstein, John E. Anthony, Bart Kahr, Sehee Jeong, Alexander G. Shtukenberg, Stephanie S. Lee
Predicting crystal form stability under real-world conditions
Dzmitry Firaha, Yifei Michelle Liu, Jacco van de Streek, Kiran Sasikumar, Hanno Dietrich, Julian Helfferich, Luc Aerts, Doris E. Braun, Anders Broo, Antonio G. DiPasquale, Alfred Y. Lee, Sarah Le Meur, Sten O. Nilsson Lill, Walter J. Lunsmann, Alessandra Mattei, Pierandrea Muglia, Okky Dwichandra Putra, Mohamed Raoui, Susan M. Reutzel-Edens, Sandrine Rome, Ahmad Y. Sheikh, Alexandre Tkatchenko, Grahame R. Woollam, Marcus A. Neumann
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins
Mihaela D. Smilova, Peter R. Curran, Chris J. Radoux, Frank von Delft, Jason C. Cole, Anthony R. Bradley, Brian D. Marsden
Conformational Change in Molecular Crystals: Impact of solvate formation and importance of conformational free energies.
Wright, Sarah; Cole, Jason; Cruz-Cabeza, Aurora
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
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