| Biocompatible Materials » Project survey » Exploratory projects » Theoretical modelling and simulations | ||
| Background and description Scientific results 
The first addressed problem was protein adsorption, including protein
unfolding at surfaces. This also included processes in adsorbed 2D
protein layers such as nucleation and condensation of 2D islands. A
second area was simulations of protein folding – one of the long standing
challenges in theoretical molecular biology. Significant progress was
made in understanding different moves and the role of residue interactions
in these MC models (one licentiate thesis).
Another area that has been treated over several years in a number of publications is vesicle adsorption, and their subsequent rupture and fusion to a bilayer (see "Supported biomembranes"). These simulations led to a phenomenological model which today is the basis for our current picture of bilayer formation, and which is also guiding new experiments to fill in “white spots” in the model. More recently cellular processes have been addressed. One is glycolytic (metabolic) oscillations in cells. This has in turn led to a collaborative paper with Dr Agneta Richter at Karolinska Institute (KI) to model the Ca2+ related oscillations that her group recently reported in Nature. Finally and more recently a scheme has been developed to mimic, by MC models, stem cell division and differentiation in a 2D layer with an underlying surface influencing the cell-cell signalling and evolution. Although at a primitive stage we judge this as an extremely important tool for future development in this area and for tissue engineering. It will also be part of the EU Nanocues project and of the collaboration (Dr. J. Gold) with e.g. Prof. Ernest Arenas at KI. |
