We are the group lead by Paulina Dominiak who works on developing new methods of electron density modelling for X-ray and electron crystallography, chemistry and structural biology.
Our primary goal is to develop methods that provide more information from routine X-ray diffraction data and to support analysis of electron diffraction data. On one hand, the methods are intended to improve the quality of geometric data already obtained from this type of measurements and, on the other hand, they are designed to provide access to new types of information, i.e. to electron density, electrostatic potential and the energy of interactions. Our intention is that the methods of modelling the electron density and estimating the energy of intermolecular interactions we develop should fill the space between the methods of classical mechanics (force fields) and the methods of quantum mechanics.
The methods we have developed are applied in practice (both in the experiment and in theory) to understand the role of intermolecular interactions in protein and nucleic acid complexes as well as in the crystals of organic compounds. We are focusing in particular on the importance of electrostatic interactions. We are interested in the relationship of intermolecular interactions with the architecture of crystals, the structure of macromolecules or the process of molecular recognition in the context of drug design.