Encapsulation of Nanoparticles During Polymer Micelle Formation: A Dissipative Particle Dynamics Study

Myint, Kyaw Hpone; Brown, Jonathan R.; Shim, Anne R.; Wyslouzil, Barbara E.; Hall, Lisa M.

doi:10.1021/acs.jpcb.6b07324

Cited by 18 publications

(10 citation statements)

References 46 publications

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“…Thus, models that describe coupled LLPS and microcompartment assembly are needed to identify the factors that control microcompartent formation, cargo encapsulation, and function. From a practical perspective, condensation of cargo into fluid domains is a powerful approach to develop self-assembling and self-packaging gene/drug delivery vehicles. − Coupling such complexes to shell assembly could enable control of their size, amount of packaged cargo, and targeting capabilities.…”

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confidence: 99%

“…Therefore, in this work we develop a computational model for microcompartment assembly that explicitly accounts for flexible scaffold molecules and scaffold-mediated cargo coalescence and packaging. We are motivated by recent experiments that investigated how changing the length of the scaffold molecule affects the size of α-carboxysome shells, , but the model is sufficiently general to also provide insights into self-assembling delivery vehicles. − In addition, we develop an equilibrium theory, which extends models for spherical micelles assembled from star or diblock copolymers, − to describe variable packaging of the interior block, and an exterior shell with a preferred curvature radius (which may differ from the preferred size of the micelle).…”

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Mechanisms of Scaffold-Mediated Microcompartment Assembly and Size Control

et al. 2021

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This article describes a theoretical and computational study of the dynamical assembly of a protein shell around a complex consisting of many cargo molecules and long, flexible scaffold molecules. Our study is motivated by bacterial microcompartments, which are proteinaceous organelles that assemble around a condensed droplet of enzymes and reactants. As in many examples of cytoplasmic liquid–liquid phase separation, condensation of the microcompartment interior cargo is driven by flexible scaffold proteins that have weak multivalent interactions with the cargo. Our results predict that the shell size, amount of encapsulated cargo, and assembly pathways depend sensitively on properties of the scaffold, including its length and valency of scaffold–cargo interactions. Moreover, the ability of self-assembling protein shells to change their size to accommodate scaffold molecules of different lengths depends crucially on whether the spontaneous curvature radius of the protein shell is smaller or larger than a characteristic elastic length scale of the shell. Beyond natural microcompartments, these results have important implications for synthetic biology efforts to target alternative molecules for encapsulation by microcompartments or viral shells. More broadly, the results elucidate how cells exploit coupling between self-assembly and liquid–liquid phase separation to organize their interiors.

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Mechanisms of Scaffold-Mediated Microcompartment Assembly and Size Control

et al. 2021

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“…During the exchange process, the corresponding interaction parameter a ij between polymer and solvent is tuned gradually from THF to DMF. Such solvent exchange method was similar to that employed by Myint et al…”

Section: Resultsmentioning

confidence: 99%

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Wang

Quan

Liao

et al. 2017

Macro Theory & Simulations

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separation happens. After a certain period of phase separation, the polymer-rich phase is solidified as a membrane matrix, and the nonsolvent phase develops pore structures. The polymer concentration and nonsolvent evaporation rate are both critical factors in the phase separation process and porous structure formation. [12] Recently, a technique combining the block copolymers self-assembly and NIPS, termed as SNIPS, has attracted much attention because it yields highly ordered pores from fast one-step preparation process without any mass loss and postprocess. One of the most commonly used diblock copolymers to form ultrafiltration membrane through the SNIPS technique is polystyrene-block-poly (4-vinylpyridine) (PS-b-P4VP). Peinemann et al. [13] first reported this straightforward and very fast one-step procedure for membrane formation. Karunakaran et al. [14] investigated the effects of the solvent system and block length on the self-assemble of poly(styreneblock-polyethylene oxide) (PS-b-PEO) and found that membranes with regular porous structures only formed under the condition of specific block lengths and mixture solvents.Recently, lots of materials have been successfully fabricated into nanoporous membranes via SNIPS, such as PS-b-P2VP, [15] PS-b-P4VP, [16,17] PS-b-PEO, [18] and PS-b-PAA. [19] Preparing membrane with regular porous structure and controlling the pore sizes continue to be challenging these days. At present, some experimental methods can strictly evaluate the pore size, [20] and most SNIPS-manufactured membranes have pore size ranging between 20 and 70 nm. [12] In order to achieve nanofiltration or ultrafiltration, some strategies have been employed, such as adjusting pH, [21] postchemical functionalization, [22] and coating block copolymers onto the supporting membrane, [23] etc. For simple and economical production, we need to control the pore structure and size by adjusting the processing conditions. It is important to mention that the block copolymer assembled in solution is very sensitive to the polymer concentration.The theoretical simulation research may provide valuable microscopic insights and complement to experimental studies on the porous membrane preparation. At present, according to different temporal and spatial scales, scientists have developed different computational and theoretical methods, including the all-atom molecular dynamics, [24] coarse-grained molecular dynamics, [25] Monte Carlo, [26] self-consistent field theory, [27] dynamic density functional theory, [28] dissipative particle dynamics (DPD), [29] and Brownian dynamics, [30] etc. Recently, DPD has attracted more and more attentions as a versatile Block CopolymersThe formation of channel membrane of polystyrene-block-poly(4-vinyl pyridine) block copolymer is studied by computer simulations with the nonsolvent induced phase separation (SNIPS) method. Dissipative particle dynamics is employed to study the microphase separation process and the SNIPS mechanism. Simulation results indicate that polymer concentration has...

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“…Once the nanoparticle has reached the cell, surviving the journey through the bloodstream with its payload still contained and intact, there is one final barrier that must be crossed for the drug delivery system to be efficacious: the cell membrane (Wolski et al, 2017a;Kordzadeh et al, 2019;Ghadri et al, 2020) Liposomes (Cern et al, 2014;Dzieciuch et al, 2015) Nanographene (Moradi et al, 2018;Mahdavi et al, 2020;Maleki et al, 2020) PAMAM dendrimers (Kelly et al, 2009;Wen et al, 2014;Barraza et al, 2015;Badalkhani-Khamseh et al, 2017Farmanzadeh and Ghaderi, 2018;Fox et al, 2018) Peptide Carriers (Thota et al, 2016) Polymeric Micelles (Patel et al, 2010a,b;Guo et al, 2012a;Kasomova et al, 2012;Nie et al, 2014;Myint et al, 2016;Shi et al, 2016;Gao et al, 2019;Kacar, 2019;Wu W. et al, 2019) Polymeric Nanoparticles (Shen et al, 2017;Yahyaei et al, 2017;Ghitman et al, 2019;Styliari et al, 2020) Polymersomes (Grillo et al, 2018) Cargo Molecules: 5-flouracil (Barraza et al, 2015) Albendazole (da Silva Costa et al, 2020) Carmustine (Wolski et al, 2017a) Chacone (Badalkhani-Khamseh et al, 2019) Cucurbitacin (Patel et al, 2010a) Doxorubicin (Yang et al, 2012;Nie et al, 2013;Kordzadeh et al, 2019;Koochaki et al, 2020;…”

Section: Nanoparticle Interaction With the Lipid Membranementioning

confidence: 99%

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

Bunker

Róg

2020

Front. Mol. Biosci.

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In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be equally accessible to pharmaceutical researchers interested in what this new computational tool is capable of and experts in molecular modeling who wish to pursue pharmaceutical applications as a context for their research. The field has become too broad for us to concisely describe all work that has been carried out; many comprehensive reviews on subtopics of this area are cited. We discuss the insight molecular dynamics modeling has provided in dissolution and solubility, however, the majority of the discussion is focused on nanomedicine: the development of nanoscale drug delivery vehicles. Here we focus on three areas where molecular dynamics modeling has had a particularly strong impact: (1) behavior in the bloodstream and protective polymer corona, (2) Drug loading and controlled release, and (3) Nanoparticle interaction with both model and biological membranes. We conclude with some thoughts on the role that molecular dynamics simulation can grow to play in the development of new drug delivery systems.

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Encapsulation of Nanoparticles During Polymer Micelle Formation: A Dissipative Particle Dynamics Study

Cited by 18 publications

References 46 publications

Mechanisms of Scaffold-Mediated Microcompartment Assembly and Size Control

Mechanisms of Scaffold-Mediated Microcompartment Assembly and Size Control

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

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