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Theory for the Liquid-Liquid Phase Separation in Aqueous Antibody Solutions
1Faculty of Chemistry and Chemical Technology , University of Ljubljana , Večna pot 113 , SI-1000 Ljubljana , Slovenia.
The Journal of Physical Chemistry. B
|January 18, 2018
Summary
This study models monoclonal antibodies using molecular simulations to understand liquid-liquid phase separation. The research explores how antibody interactions influence phase behavior and critical temperature, providing insights into protein solution properties.
Area of Science:
- Biophysics
- Physical Chemistry
- Computational Biology
Background:
- Monoclonal antibodies are crucial therapeutics, but their solution behavior, including liquid-liquid phase separation (LLPS), is complex.
- Understanding LLPS is vital for antibody formulation, stability, and therapeutic efficacy.
- Current models often simplify antibody structure and interactions, limiting predictive power.
Purpose of the Study:
- To develop a theoretical model for liquid-liquid phase separation in monoclonal antibody systems.
- To investigate the impact of specific antibody domain interactions (Fab, Fab', Fc) on phase behavior.
- To calculate the liquid-liquid phase separation curve and the second virial coefficient (B2) for antibody solutions.
Main Methods:
- Modeling individual antibody molecules as assemblies of seven hard spheres.
- Representing antibody-antibody interactions via short-range square-well attraction between specific domains.
- Adapting Wertheim's thermodynamic perturbation theory for numerical calculations.
- Calculating coexistence curves, critical temperatures, and the second virial coefficient (B2).
Main Results:
- The study successfully models liquid-liquid phase separation for monoclonal antibodies.
- Varying interaction strengths and ranges significantly alters the coexistence curve and critical temperature.
- Asymmetric interaction scenarios show complex critical temperature behavior, initially increasing then decreasing.
- Microscopic details, such as site-site connection probabilities, were calculated.
- Analysis of experimental phase diagrams and calculation of B2 versus protein concentration were performed.
Conclusions:
- The theoretical model provides a framework for understanding LLPS in monoclonal antibody solutions.
- Antibody domain interactions play a critical role in dictating phase separation behavior.
- The findings offer molecular-level insights applicable to antibody formulation and process development.
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