Coarse-grained modeling of vesicle responses to active rotational nanoparticles

Zhang, Liuyang; Wang, Xianqiao

doi:10.1039/c5nr01652e

Cited by 21 publications

(16 citation statements)

References 62 publications

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“…The standard values σ = 3.0 and γ = 4.5 are used in our study [Zhang et al , 2015; Zhang and Wang, 2015a; 2015b]. The mass, length and time scales are all normalized in the DPD simulations, with the unit of length taken to be the cutoff radius r c , the unit of mass to be that of the solvent beads, and the unit of energy to be k B T .…”

Section: Computational Model and Methodologymentioning

confidence: 99%

Effects of nanobubble collapse on cell membrane integrity

Becton

Averett

Wang

2017

J. Micromech. Mol. Phys.

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Recent studies have shown that ultrasound is used to open drug-carrying liposomes to release their payloads; however, a shockwave energetic enough to rupture lipid membranes can cause collateral damage to surrounding cells. Similarly, a destructive shockwave, which may be used to rupture a cell membrane in order to lyse the cell (e.g., as in cancer treatments) may also impair or destroy nearby healthy tissue. To address this problem, we use dissipative particle dynamic (DPD) simulation to investigate the addition of a cavitation bubble between the shockwave and the model cell membrane to alter the shockwave front, allowing low-velocity shockwaves to specifically damage an intended target. We focus specifically on a spherical lipid bilayer model, and note the effect of shockwave velocity, bubble size, and orientation on the damage to the model cell. We show that a cavitation bubble greatly decreases the necessary shockwave velocity required to damage the lipid bilayer and rupture the model cell. The cavitation bubble focuses the kinetic energy of the shockwave front into a smaller area, inducing penetration at the edge of the model cell. With this work, we provide a comprehensive approach to the intricacies of model cell destruction via shockwave impact, and hope to offer a guideline for initiating targeted cellular destruction using induced cavitation bubbles and low-velocity shockwaves.

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Section: Computational Model and Methodologymentioning

confidence: 99%

Effects of nanobubble collapse on cell membrane integrity

Becton

Averett

Wang

2017

J. Micromech. Mol. Phys.

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“…As expected, cell membranes composed of amphiphilic lipids and membrane-associated proteins will be the main barrier to NP internalization. The pathway and efficiency of the internalization are highly related to the properties of the NPs, such as their size, shape, stiffness, and surface [29,30,31,32,33,34]. In short, to realize NP-mediated targeted drug delivery with high efficacy, it is necessary to carefully design the morphology and surface properties of NPs.…”

Section: Introductionmentioning

confidence: 99%

Decorating Nanoparticle Surface for Targeted Drug Delivery: Opportunities and Challenges

Shen

Nieh

2016

Polymers

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Abstract:The size, shape, stiffness (composition) and surface properties of nanoparticles (NPs) have been recognized as key design parameters for NP-mediated drug delivery platforms. Among them, the surface functionalization of NPs is of great significance for targeted drug delivery. For instance, targeting moieties are covalently coated on the surface of NPs to improve their selectively and affinity to cancer cells. However, due to a broad range of possible choices of surface decorating molecules, it is difficult to choose the proper one for targeted functions. In this work, we will review several representative experimental and computational studies in selecting the proper surface functional groups. Experimental studies reveal that: (1) the NPs with surface decorated amphiphilic polymers can enter the cell interior through penetrating pathway; (2) the NPs with tunable stiffness and identical surface chemistry can be selectively accepted by the diseased cells according to their stiffness; and (3) the NPs grafted with pH-responsive polymers can be accepted or rejected by the cells due to the local pH environment. In addition, we show that computer simulations could be useful to understand the detailed physical mechanisms behind these phenomena and guide the design of next-generation NP-based drug carriers with high selectivity, affinity, and low toxicity. For example, the detailed free energy analysis and molecular dynamics simulation reveals that amphiphilic polymer-decorated NPs can penetrate into the cell membrane through the "snorkeling" mechanism, by maximizing the interaction energy between the hydrophobic ligands and lipid tails. We anticipate that this work will inspire future studies in the design of environment-responsive NPs for targeted drug delivery.

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“…Our previous work indicated that cellular uptake of NPs coated with mixed hydrophilic/hydrophobic polymer ligands is strongly influenced by the patterning of such surface polymers . Another previous work of ours has demonstrated that magnetically driven rotating superparamagnetic cylindrical NPs can affect their local solvent environment and trigger different interactions with adjacent vesicles by controlling the rotating NPs’ shape, surface chemistry, and rotational frequency . However, the effect of NPs’ rigidity on their cellular uptake process remains poorly explored.…”

Section: Introductionmentioning

confidence: 95%

Interplay of Nanoparticle Rigidity and Its Translocation Ability through Cell Membrane

et al. 2019

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Understanding the endocytic process of nanoparticles (NPs) with different mechanical rigidities is critical to develop effective drug delivery vectors. Here, we perform experiments, coarse-grained molecular dynamics simulations, and theoretical analyses to investigate the role of NPs’ mechanical rigidity in the cellular endocytic process. Experiments based on two types of engineered Au NPs that have similar properties but different rigidities are performed in order to investigate their cellular uptake efficiencies, and it has been found that the more rigid NPs can achieve a higher cellular uptake efficiency. Simulation results confirm that rigid NPs can achieve full internalization by forming a complete double-layer endosome coating, while relatively soft NPs can only reach 40% surface coverage by membrane lipids. Simulation results capture an intriguing translocation of multiple NPs with different rigidities in a cooperative manner where the NPs’ mechanical rigidities regulate their translocation efficiencies. We find that theoretically rigid NPs require less energy to overcome the energy barrier for membrane internalization than soft NPs do, which is in good agreement with experiment and simulation results. This synergetic study offers useful insight into the design principle of a general NP-based drug delivery vector as well as the promising biomedical application of NP-based medicine.

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Coarse-grained modeling of vesicle responses to active rotational nanoparticles

Cited by 21 publications

References 62 publications

Effects of nanobubble collapse on cell membrane integrity

Effects of nanobubble collapse on cell membrane integrity

Decorating Nanoparticle Surface for Targeted Drug Delivery: Opportunities and Challenges

Interplay of Nanoparticle Rigidity and Its Translocation Ability through Cell Membrane

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