Coarse-grained lattice model for investigating the role of cooperativity in molecular recognition

TL;DR

This paper uses coarse-grained lattice models to study how cooperativity influences molecular recognition, analyzing equilibrium properties and comparing numerical and analytical results.

Contribution

It introduces a lattice model framework to investigate the effects of cooperativity and anti-cooperativity in molecular recognition processes.

Findings

Cooperative effects enhance recognition affinity.

Anti-cooperative effects reduce recognition efficiency.

Analytical and numerical results show consistent trends.

Abstract

Equilibrium aspects of molecular recognition of rigid biomolecules are investigated using coarse-grained lattice models. The analysis is carried out in two stages. First an ensemble of probe molecules is designed with respect to the target biomolecule. The recognition ability of the probe ensemble is then investigated by calculating the free energy of association. The influence of cooperative and anti-cooperative effects accompanying the association of the target and probe molecules is studied. Numerical findings are presented and compared to analytical results which can be obtained in the limit of dominating cooperativity and in the mean-field formulation of the models.