Behaviour of the model antibody fluid constrained by rigid spherical obstacles: effects of the obstacle-antibody binding

TL;DR

This study models monoclonal antibodies in porous media, revealing complex phase behaviors influenced by antibody-matrix and antibody-antibody interactions, using theoretical and simulation approaches.

Contribution

It introduces a simplified antibody model in porous environments and combines multiple theoretical methods to analyze its thermodynamics and phase behavior.

Findings

Re-entrant phase separation with a closed-loop coexistence region at higher temperatures.

Conventional liquid-gas separation at lower temperatures.

Comparison of theoretical predictions with computer simulations.

Abstract

We study a simplified model of monoclonal antibodies confined in a patchy random porous medium. Antibodies are represented as Y-shaped particles composed of seven tangential hard spheres with attractive patches on the terminal beads, while the matrix consists of randomly distributed hard-sphere obstacles bearing adhesive sites. The model captures antibody behavior in crowded biological environments with strong short-range antibody-matrix attractions. The theoretical approach combines Wertheim's multidensity thermodynamic perturbation theory, the Flory-Stockmayer theory of polymerization, and scaled particle theory for fluids in porous media. We analyze thermodynamic properties, percolation thresholds, and phase behavior, and compare the selected results with new computer simulations. The interplay between antibody-antibody and antibody-matrix interactions produces a complex phase behavior, including re-entrant phase separation with a closed-loop coexistence region at higher temperatures and conventional liquid-gas separation at lower temperatures.