Molecular modeling
- Studies of the water/membrane interface area and the dynamic structure of membranes (lipid bilayers) consisting of different lipids
- Searching for correlations between physicochemical properties of lipid membranes and (a) structural properties of membrane lipids and (b) membrane lipid composition
- Study of the mechanisms of action of selected membrane-active compounds with therapeutic potential
- Development and validation of the OPLS All Atom force field parameterization
- Study of the mutual influence of natural membrane components (peptides, carotenoids, etc.) on the structural organization of lipid membranes
- Investigating the properties of domains in membranes saturated with cholesterol
- Studies on the translocation of small and medium-sized molecules across lipid membranes
- Determination of the mechanical properties of membranes consisting of various lipids
- Studies of non-lamellar lipid phases
- Study of the early stages of atherosclerotic plaque formation - self-association of cholesterol molecules in water and the influence of selected oxysterols on this process
Galactolipids tend to form different lipid phases. While diagalactosyldiacylglycerol (DGDG) molecules tend to form bilayers, monogalactosyldiacylglycerol (di-18:3-cis MGDG) molecules tend to form HII phase (the reversed hexagonal phase) spontaneously in water due to their conical shape.
Formation of the HII phase spontaneously in water from the MGDG multilamellar system. (A) Initial and (B) final (after ~1,800 ns of MD simulation) structures of the double MGDG bilayer. The atoms are represented in standard colours, except for the acyl chain carbon atoms which are dark blue. The water is shown as a transparent blue surface. The hydrogen atoms are not shown.
Top view of the HII phase generated Ref. (Bratek et al., 2019) after 3 µs of MD simulation. The water-filled cylinders are in different colours to better show the HII phase structure. The water molecules are not shown.