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Structure of Amphiphilic Terpolymer Raspberry Vesicles.

ABSTRACT: Terpolymer raspberry vesicles contain domains of different chemical affinities. They are potential candidates as multi-compartment cargo carriers. Their efficacy depends on their stability and load capacity. Using a model star terpolymer system in an aqueous solution, a dissipative particle dynamic (DPD) simulation is employed to investigate how equilibrium aggregate structures are affected by polymer concentration and pairwise interaction energy in a solution. It is shown that a critical mass of polymer is necessary for vesicle formation. The free energy of the equilibrium aggregates are calculated and the results show that the transition from micelles to vesicles is governed by the interactions between the longest solvophobic block and the solvent. In addition, the ability of vesicles to encapsulate solvent is assessed. It is found that reducing the interaction energy favours solvent encapsulation, although solvent molecules can permeate through the vesicle's shell when repulsive interactions among monomers are low. Thus, one can optimize the loading capacity and the release rate of the vesicles by turning pairwise interaction energies of the polymer and the solvent. The ability to predict and control these aspects of the vesicles is an essential step towards designing vesicles for specific purposes.

SUBMITTER: Guo Y

PROVIDER: S-EPMC6432345 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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Structure of Amphiphilic Terpolymer Raspberry Vesicles.

Guo Yingying Y Di Mare Luca L Li Robert K Y RKY Wong Janet S S JSS

Polymers 20170709 7

Terpolymer raspberry vesicles contain domains of different chemical affinities. They are potential candidates as multi-compartment cargo carriers. Their efficacy depends on their stability and load capacity. Using a model star terpolymer system in an aqueous solution, a dissipative particle dynamic (DPD) simulation is employed to investigate how equilibrium aggregate structures are affected by polymer concentration and pairwise interaction energy in a solution. It is shown that a critical mass o ...[more]

PMID: 30970953

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Project description:In this paper we present the development and validation of the "Computational Reverse-Engineering Analysis for Scattering Experiments" (CREASE) method for analyzing scattering results from vesicle structures that are commonly found upon assembly of synthetic, biomimetic, or bioderived amphiphilic copolymers in solution. The two-step CREASE method takes the amphiphilic polymer chemistry and small-angle scattering intensity profile, I exp(q), as input and determines the vesicles' structural features on multiple length scales ranging from assembled vesicle wall's individual layer thicknesses to the monomer-level packing and distribution of polymer conformations. In the first step of CREASE, a genetic algorithm (GA) is used to determine the relevant vesicle dimensions from the input macromolecular solution information and I exp(q) by identifying the structure whose computed scattering profile best matches the input I exp(q). Then in the second step, the GA-determined dimensions are used for molecular reconstruction of the vesicle structure. To validate CREASE for vesicles, we test CREASE on input scattering intensity profiles generated mathematically (termed as in silico I exp(q) vs q) from a variety of vesicle sizes with known dimensions. We also test CREASE on in silico I exp(q) vs q generated from vesicles with dispersity in all relevant dimensions, resembling real experiments. After successful validation of CREASE, we compare the CREASE-determined dimensions against those obtained from the traditional approach of fitting the scattering intensity profile to relevant analytical model in SASVIEW package. We show that CREASE performs better than or as well as the core-multishell analytical model's fitting in SASVIEW in determining vesicle dimensions with dispersity. We also show that CREASE provides structural information beyond those possible from traditional scattering analysis using the core-multishell model, such as the distribution of solvophilic monomers between the vesicle wall's inner and outer layers in the vesicle wall and the chain-level packing within each vesicle layer.

Dataset Information

Structure of Amphiphilic Terpolymer Raspberry Vesicles.

Publications

Structure of Amphiphilic Terpolymer Raspberry Vesicles.

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