Proteinlike Copolymers as Encapsulating Agents for
Small-Molecule Solutes
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Abstract
We describe the utilization of proteinlike
copolymers (PLCs) as
encapsulating agents for small-molecule solutes. We perform Monte
Carlo simulations on systems containing PLCs and model solute molecules
in order to understand how PLCs assemble in solution and what system
conditions promote solute encapsulation. Specifically, we explore
how the chemical composition of the PLCs and the range and strength
of molecular interactions between hydrophobic segments on the PLC
and solute molecules affect the solute encapsulation efficiency. The
composition profiles of the hydrophobic and hydrophilic segments,
the solute, and implicit solvent (or voids) within the PLC globule
are evaluated to gain a complete understanding of the behavior in
the PLC/solute system. We find that a single-chain PLC encapsulates
solute successfully by collapsing the macromolecule to a well-defined
globular conformation when the hydrophobic/solute interaction is at
least as strong as the interaction strength among hydrophobic segments
and the interaction among solute molecules is at most as strong as
the hydrophobic/solute interaction strength. Our results can be used
by experimentalists as a framework for optimizing unimolecular PLC
solute encapsulation and can be extended potentially to applications
such as “drug” delivery via PLCs