Effective non-additive pair potential for lock-and-key interacting particles: the role of the limited valence

TL;DR

This paper develops an effective non-additive pair potential for lock-and-key colloidal particles with limited valence, emphasizing the importance of bond selectivity and valence constraints for accurate modeling of self-assembly.

Contribution

It introduces a novel effective potential that incorporates valence limitations and bond selectivity, improving the modeling of bio-inspired colloidal interactions.

Findings

The potential accounts for non-sphericity and many-body constraints.

Valence and bond selectivity are crucial for accurate interaction modeling.

Demonstrated effectiveness with DNA-coated colloidal particles.

Abstract

Theoretical studies of self-assembly processes and condensed phases in colloidal systems are often based on effective inter-particle potentials. Here we show that developing an effective potential for particles interacting with a limited number of ``lock-and-key'' selective bonds (due to the specificity of bio-molecular interactions) requires -- beside the non-sphericity of the potential -- a (many body) constraint that prevent multiple bonding on the same site. We show the importance of retaining both valence and bond-selectivity by developing, as a case study, a simple effective potential describing the interaction between colloidal particles coated by four single-strand DNA chains.