Influence of correlations on molecular recognition.
The influence of the patchiness and correlations in the distribution of hydrophobic and polar residues at the interface between two rigid biomolecules on their recognition ability is investigated in idealized coarse-grained lattice models. A general two-stage approach is utilized where an ensemble of probe molecules is designed first and the recognition ability of the probe ensemble is related to the free energy of association with both the target molecule and a different rival molecule in a second step. The influence of correlation effects are investigated using numerical Monte Carlo techniques and mean field methods. Correlations lead to different optimum characteristic lengths of the hydrophobic and polar patches for the mutual design of the two biomolecules on the one hand and their recognition ability in the presence of other molecules on the other hand.
Behringer
Hans
H
Fakultät für Physik, Universität Bielefeld, D-33615 Bielefeld, Germany.
Schmid
Friederike
F
D000327:Adsorption; D001703:Biophysics / Q000379:methods*; D001709:Biotechnology / Q000379:methods; D003198:Computer Simulation; D019277:Entropy; D057927:Hydrophobic and Hydrophilic Interactions; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009010:Monte Carlo Method; D011108:Polymers; D013499:Surface Properties; D013816:Thermodynamics
D011108:Polymers