Simple approach for calculating the binding free energy of a multivalent particle

TL;DR

This paper introduces a straightforward numerical method for calculating the binding free energy of multivalent particles on receptor-coated surfaces, accurately handling ligand-receptor binding constraints and outperforming existing theories at low receptor densities.

Contribution

A new simple numerical approach based on saddle-point approximation that accurately computes binding free energy, especially at low receptor densities, where previous methods fail.

Findings

Excellent agreement with VLIT in its valid regime.

Effective at low receptor/ligand densities where VLIT breaks down.

Provides a computationally simple yet accurate alternative.

Abstract

We present a simple yet accurate numerical approach to compute the free energy of binding of multivalent objects on a receptor-coated surface. The method correctly accounts for the fact that one ligand can bind to at most one receptor. The numerical approach is based on a saddle-point approximation to the computation of a complex residue. We compare our theory with the powerful Valence-Limited Interaction Theory (VLIT) (J. Chem. Phys. 137, 094108(2012), J. Chem. Phys. 138, 021102(2013)) and find excellent agreement in the regime where that theory is expected to work. However, the present approach even works for low receptor/ligand densities, where VLIT breaks down.