Mesoscale modelling of environmentally responsive hydrogels: emerging applications

Yeh, Peter; Alexeev, Alexander

doi:10.1039/c5cc01027f

Cited by 26 publications

(16 citation statements)

References 212 publications

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“…It is particularly effective in simulating complex fluids and multicomponent mixtures at the mesoscale, 48,49 like the ones presented in this work. In DPD, a volume of fluid is modeled with individual beads, where each bead represents a cluster of molecules.…”

Section: Methodsmentioning

confidence: 93%

Modeling the Assembly of Polymer-Grafted Nanoparticles at Oil–Water Interfaces

Yong

2015

Langmuir

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Using dissipative particle dynamics (DPD), I model the interfacial adsorption and self-assembly of polymer-grafted nanoparticles at a planar oil-water interface. The amphiphilic core-shell nanoparticles irreversibly adsorb to the interface and create a monolayer covering the interface. The polymer chains of the adsorbed nanoparticles are significantly deformed by surface tension to conform to the interface. I quantitatively characterize the properties of the particle-laden interface and the structure of the monolayer in detail at different surface coverages. I observe that the monolayer of particles grafted with long polymer chains undergoes an intriguing liquid-crystalline-amorphous phase transition in which the relationship between the monolayer structure and the surface tension/pressure of the interface is elucidated. Moreover, my results indicate that the amorphous state at high surface coverage is induced by the anisotropic distribution of the randomly grafted chains on each particle core, which leads to noncircular in-plane morphology formed under excluded volume effects. These studies provide a fundamental understanding of the interfacial behavior of polymer-grafted nanoparticles for achieving complete control of the adsorption and subsequent self-assembly.

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Section: Methodsmentioning

confidence: 93%

Modeling the Assembly of Polymer-Grafted Nanoparticles at Oil–Water Interfaces

Yong

2015

Langmuir

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“…Dissipative Particle Dynamics (DPD) is a particle-based method which in recent years has been extensively used to study many biophysical systems [ 40 – 50 ]. The popularity of this method is due to several essential properties.…”

Section: Methodsmentioning

confidence: 99%

Probing eukaryotic cell mechanics via mesoscopic simulations

et al. 2017

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Cell mechanics has proven to be important in many biological processes. Although there is a number of experimental techniques which allow us to study mechanical properties of cell, there is still a lack of understanding of the role each sub-cellular component plays during cell deformations. We present a new mesoscopic particle-based eukaryotic cell model which explicitly describes cell membrane, nucleus and cytoskeleton. We employ Dissipative Particle Dynamics (DPD) method that provides us with the unified framework for modeling of a cell and its interactions in the flow. Data from micropipette aspiration experiments were used to define model parameters. The model was validated using data from microfluidic experiments. The validated model was then applied to study the impact of the sub-cellular components on the cell viscoelastic response in micropipette aspiration and microfluidic experiments.

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“…Using molecular dynamics simulations, these authors investigated the effect of pH on the stability of the adsorbed protein that showed no indication of denaturation under different conditions. Masoud and Alexeev (2012) used dissipative particle dynamics, a particle-based mesoscale simulation method (Yeh and Alexeev 2015), to study the controlled release of nanoparticles and macromolecules from stimuli-responsive microgels.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and protonation of peptides and proteins in pH responsive gels

Longo¹,

Szleifer²

2016

J. Phys. D: Appl. Phys.

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To describe the non-trivial features of the equilibrium protonation and physical adsorption of peptides/proteins in pH-responsive hydrogels, we summarize our recent theoretical work on the subject. In these systems, molecular confinement in nanometer-sized environments modifies the balance between chemical state, physical interactions and molecular organization, which results in a behavior that is qualitatively different from what is expected from assuming the bulk solution protonation. To enhance adsorption, the pH-dependent deprotonation curves of all amino acids of adsorbed proteins are adequately shifted and deformed, which depends, in a complex fashion, on the specific amino acid. This possibility of modifying different acid-base equilibriums gives the adsorbed protein degrees of freedom to regulate charge and enhance electrostatic attractions under a wide range of experimental conditions. Protein adsorption modifies the microenvironment inside the hydrogel, particularly the gel pH. As a result, the state of protonation of the network is different before and after adsorption. The physicochemical considerations described in this review can be useful in the design of functional materials involving protein adsorption.

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Mesoscale modelling of environmentally responsive hydrogels: emerging applications

Cited by 26 publications

References 212 publications

Modeling the Assembly of Polymer-Grafted Nanoparticles at Oil–Water Interfaces

Modeling the Assembly of Polymer-Grafted Nanoparticles at Oil–Water Interfaces

Probing eukaryotic cell mechanics via mesoscopic simulations

Adsorption and protonation of peptides and proteins in pH responsive gels

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