Biomolecular Assembly

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.
People: Mikael Lund, Marie Skepo, Bo Jonsson

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.
People: Per Åke Malmqvist, Per-Olof Widmark, Valera Veryazov

Macroscopic Properties of Dipolar Systems

Our world is built from molecules with properties like charge, size and dipole moment. The world we experience is characterized by bulk properties like viscosity and dielectric permittivity. The purpose of this project is to establish a link between the two worlds and investigate how big systems that are actually needed in order to obtain bulk behavior.
People: Gunnar Karlstrom

Salivary Proteins

Salivary proteins are crucial for the oral health. It is important to understand their adsorption behaviour to prevent caries but also for developing new salivary substitutes and dental products. We investigate their structural and thermodynamic properties to gain information about the initial selective adsorption of the proteins in the salivary films.
People: Marie Skepo, Mikael Lund

Theoretical Biochemistry

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.
People: Ulf Ryde

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.
People: Jan Forsman, Bo Jonsson

Theoretical Chemical Physics

Computational studies of molecules and materials with applications to photochemistry, surface chemistry, nanostructured materials, and solar energy conversion.
People: Petter Persson

Ionic liquids

We develop classical density functional theories, backed up by simulations, for coarse-grained models of ionic liquids and salt solutions. These are then our tools to investigate molecular mechanisms underlying the remarkable physical-chemical behaviour of ionic liquids.
People: Jan Forsman