Using a range of computational tools including Monte Carlo and Molecular Dynamics simulations we investigate interactions within and between bio-molecules. Examples are protein-protein assembly, protein ionization and pKa values, peptide-membrane interactions. We also develop software for coarse grained protein simulations.
Quantum chemistry software and methodology
Molecules can have complicated electronic structure, where the mean-field assumption does not hold, and so-called multiconfiguration based methods are necessary. This is almost always the case in photochemistry and spectroscopy, and we are particularly interested in developing methods to deal with such situations.
We use most types of theoretical methods, ranging from high-level quantum mechanics (QM) methods, through density functional theory, to molecular mechanics (MM) and statistical mechanics simulation methods. In particular, we study the structure, function and mechanisms of metalloproteins and the binding of drug candidates to biomacromolecules. We also develop software for QM/MM calculations and their combination with experimental techniques (crystallography, NMR, and EXAFS), as well as for QM/MM free-energy perturbation.
Colloids and Polymers
We devote considerable efforts to construct theories and simulation techniques, with some emphasis on classical polymer density functional theory. These are used to study the way in which dissolved polymers adsorb and mediate interactions in colloidal dispersions.
Theoretical Chemical Physics
Computational studies of molecules and materials with applications to photochemistry, surface chemistry, nanostructured materials, and solar energy conversion.
Granular and suspension flows
Computational method developments to study both granular and suspension flows under different physical and external conditions.