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Gregg A Duncan1, Michael A Bevan

  • 1Chemical & Biomolecular Engineering, Johns Hopkins University, Baltimore, MD 21218, USA. mabevan@jhu.edu.

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This study models receptor-ligand interactions across various systems, from solutions to surfaces. Findings reveal how these interactions influence colloidal behavior, impacting self-assembly and drug delivery applications.

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Area of Science:

  • Biophysics
  • Surface Science
  • Colloid Science

Background:

  • Receptor-ligand interactions are fundamental to biological processes.
  • Understanding these interactions at different scales is crucial for applications like drug delivery and biosensing.

Purpose of the Study:

  • To develop analytical models for receptor-ligand interactions.
  • To investigate how these interactions influence colloidal systems and their behavior.
  • To bridge the understanding of molecular-level interactions with macro-scale colloidal phenomena.

Main Methods:

  • Development of analytical models relating dissociation constants (KD), interaction potentials (U(r)), and adsorbed amounts (θ).
  • Validation of models using Monte Carlo (MC) simulations for hard core + harmonic well interactions.
  • Utilizing MC-umbrella sampling (MC-US) with cluster moves to determine potentials of mean force (W(L)).

Main Results:

  • Analytical models successfully predict receptor-ligand behavior in bulk and interfacial systems.
  • MC simulations validate the analytical models, demonstrating their applicability to complex interactions.
  • Potentials of mean force (W(L)) were computed, linking molecular interactions to colloid-scale forces.

Conclusions:

  • Receptor-ligand interactions are key mediators of colloid-scale interactions.
  • The developed models provide a framework for understanding and predicting self-assembly, drug delivery, and biosensing behaviors.
  • This work bridges the gap between molecular interactions and macroscopic colloidal phenomena.