Influence of solvent particles on molecular recognition
by
Hans Behringer(University of Bielefeld)
→
Europe/Stockholm
FA31
FA31
Description
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.
