The Theory, Modelling, and Informatics Interest group focuses on the development and application of theoretical and computational chemistry techniques. The overall aims are to deepen our understanding of the properties of quantum and molecular systems, to model and interpret experimental data, and to design new algorithms and tools for modelling, simulation and data manipulation. Topics are broad in range, from the prediction of properties of small molecules to those of large biomolecular systems such as protein-ligand complexes, and from modelling chemical reactions to the atmosphere. By its nature, the group is highly interdisciplinary and collaborative, and projects span academic as well as industrial research partners.
Advances in the group have significant impact in areas ranging from the identification of safe therapeutic small molecules, the development of new approaches to exploit experimental data, and the design of self-assembling nanostructures, catalysts, sensors, and crystals.
Quantum chemistry, DFT, computational surface science and electrochemistry (Alavi, Althorpe, Clarke (S.), Cohen, Jenkins, Sprik, Wales)
Modelling of molecular crystals (Day, Dickens, Frenkel, Jones)
Reaction mechanisms (Althorpe, Goodman, Jenkins)
Self-assembling and disordered structures and materials (Clarke (S.), Elliott, Frenkel, Jones, Taraskin)
Dynamics and thermodynamics of biomolecules and colloids (Best, Bond, Clarke (J.), Frenkel, Miller, Vendruscolo, Wales)
Protein folding (Best, Clarke (J.), Jackson, Vendruscolo, Wales)
Molecular recognition and drug design (Bender, Bond, Ciulli, Glen, Scherman)
Chemoinformatics, small molecule property prediction, and semantics (Bender, Bond, Glen, Goodman, Murray-Rust)
Interpretation of experimental data (Bender, Best, Clarke (J.), Glen, Goodman, Grey, Jackson, Jefferson, Vendruscolo)
Atmospheric chemistry (Pyle)