Our research is focused on understanding molecular-level effects at different kinds of solvation interfaces. We use and develop various state-of-the art theoretical and computational methods for modelling a wide range of molecular-scale phenomena in physical chemistry, molecular biophysics, pharmaceutical chemistry and nano-science: from salt and sugar effects on biomacromolecular structure and dynamics, to the hydration behaviour of drug-like molecules, from the capacitance of ionic liquids to the salt effects on liquid dispersions of nanoparticles.
The three main project areas of the group are:
- modelling of the interactions of inorganic and organic salts (ionic liquids) with electrified interfaces and carbon nanomaterials (with particular focus on applications in the energy industry, such as electrochemical supercapacitors). We are also interested in the way that salt effects modulate the stability of carbon nanomaterials dispersed in different solvents
- modelling of the effects of solvent and cosolutes (ions, sugars, etc) on biomacromolecular stability and complex formation
- high-throughput computational screening of physico-chemical properties of bioactive molecules (drug candidates, pollutants etc).
We actively develop new methods to compute different thermodynamic properties of molecular solvation (such as solvation free energy, partial molar volume, solubility and binding constants). The methods are based on Integral Equation Theory of Molecular Liquids, Quantum Mechanics and Molecular Simulation. For more detailed information please see our Publications page.