Abstract
Equilibrium aspects of molecular recognition are investigated using
coarse-grained models for the recognition process of two rigid
biomolecules. To this end, a two-stage approach is adopted. First, the
structure of the target molecule is fixed and learned by a probe
molecule resulting in an ensemble of probe sequences. In a second step
the recognition ability of the designed probe ensemble with respect to
the chosen target sequence is tested by comparing the free energy of
association with the previously fixed target structure and a different
competing structure. Particular attention is paid to the influence of
cooperative effects accompanying the association of the target
biomolecule and the probe molecules. Cooperativity is found to enhance
selectivity. In addition it is discussed how correlated
hydrophobicity distributions affect the recognition ability.
Users
Please
log in to take part in the discussion (add own reviews or comments).