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Theory, Modelling and Informatics Research Interest Group

The Theory, Modelling, and Informatics Research Interest Group focuses on the development and application of theoretical and computational chemistry techniques. The group is highly interdisciplinary and collaborative, and is deeply engaged with the multi-department Lennard-Jones Centre for Computational Materials Science.  Our 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 to modelling chemical reactions to the atmosphere, part of the strategic collaborative research area of sustainable energy, environment and climate. Our 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 (relating to the strategic collaborative research area of chemistry of health), the development of new approaches to exploit experimental data, and the design of self-assembling nanostructures, catalysts, sensors, and crystals.

Common Research Themes

Quantum chemistry, DFT, computational surface science and electrochemistry

Alavi, Althorpe, BoothClarke (S.), Cohen, Jenkins, Sprik, ThomWales

Modelling of molecular crystals

Day, Dickens, Frenkel, Jones (W.)

Reaction mechanisms

Althorpe, Goodman, Jenkins

Self-assembling and disordered structures and materials

Clarke (S.), Elliott, Frenkel, Jones (W), Taraskin, Wright

Dynamics and thermodynamics of biomolecules and colloids

Bond, Clarke (J.), FrenkelVendruscolo, Wales

Protein folding

Clarke (J.), ColwellJackson, Vendruscolo, Wales

Molecular recognition and drug design

Bender, Glen, Scherman

Chemoinformatics, small molecule property prediction, and semantics

BenderGlen, Goodman, Murray-Rust

Data Analytics

Colwell, Glen

Interpretation of experimental data

Bender, Clarke (J.), Glen, Goodman, GreyJefferson, Vendruscolo

Atmospheric chemistry

Jones (R.)KalbererPyle