Molecular Recognition: Influence of Solvent Particles

by Hans Behringer (Mainz University, Germany)

Tuesday 8 Jun 2010, 13:30 → 14:30 Europe/Stockholm

122:026

We present a coarse-grained lattice model to study the influence of water on the recognition process of two rigid proteins. Particular focus is set on the modelling of recognition processes in terms of the hydrophobic effect. We then investigate several modifications taking solvent particles explicitly into account and show that the selectivity of the recognition process can be enhanced by considering the explicit influence of single solvent particles. When the number of cavities at the interface of a protein-protein complex is fixed as an intrinsic geometric constraint, there typically exists a characteristic fraction that should be filled with water molecules such that the selectivity exhibits a maximum. In addition the optimum fraction depends on the hydrophobicity of the interface so that one has to distinguish between dry and wet interfaces.