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

Yu. Kalyuzhnyi; T. Patsahan

doi:10.5488/CMP.29.13403

Authors

Yu. Kalyuzhnyi University of Ljubljana, Faculty of Chemistry and Chemical Technology, Večna pot 113, SI-1000 Ljubljana, Slovenia; Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine https://orcid.org/0000-0002-0631-9982
T. Patsahan Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine; Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, 12 S. Bandera Str., 79013 Lviv, Ukraine https://orcid.org/0000-0002-7870-2219

DOI:

https://doi.org/10.5488/CMP.29.13403

Keywords:

monoclonal antibodies, macromolecular crowding, patchy particle model, thermodynamic perturbation theory, percolation, phase separation

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 antibodymatrix 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 liqui-gas separation at lower temperatures.

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