One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes

Yuan, Hongyan; Huang, Changjin; Li, Ju; Lykotrafitis, George; Zhang, Sulin

doi:10.1103/physreve.82.011905

Cited by 119 publications

(146 citation statements)

References 55 publications

(2 reference statements)

Supporting

Mentioning

141

Contrasting

Order By: Relevance

“…For example, the phase diagram at different spontaneous curvatures and vesicle temperatures was studied in Refs. [17,18]. Phase diagram at different area difference and different volumes was studied in Ref.…”

Section: Simulation Resultsmentioning

confidence: 99%

Breakup of spherical vesicles caused by spontaneous curvature change

Liu

Zhang

2012

Acta Mech Sin

Self Cite

View full text Add to dashboard Cite

We present our theoretical analysis and coarsegrained molecular dynamics (CGMD) simulation results to describe the mechanics of breakup of spherical vesicles driven by changes in spontaneous curvature. Systematic CGMD simulations reveal the phase diagrams for the breakup and show richness in breakup morphologies. A theoretical model based on Griffith fracture mechanics is developed and used to predict the breakup condition.

show abstract

Section: Simulation Resultsmentioning

confidence: 99%

Breakup of spherical vesicles caused by spontaneous curvature change

Liu

Zhang

2012

Acta Mech Sin

Self Cite

View full text Add to dashboard Cite

show abstract

“…We perform Monte Carlo simulations with a coarse-grained membrane model (14) and a patchy hard-sphere model (15) for the nanoparticle. The nanoparticle has two different types of circular patches modeling coverage with two different ligand types.…”

Section: Methodsmentioning

confidence: 99%

Optimal multivalent targeting of membranes with many distinct receptors

Curk

Dobnikar

Frenkel

2017

Proc. Natl. Acad. Sci. U.S.A.

View full text Add to dashboard Cite

Cells can often be recognized by the concentrations of receptors expressed on their surface. For better (targeted drug treatment) or worse (targeted infection by pathogens), it is clearly important to be able to target cells selectively. A good targeting strategy would result in strong binding to cells with the desired receptor profile and barely binding to other cells. Using a simple model, we formulate optimal design rules for multivalent particles that allow them to distinguish target cells based on their receptor profile. We find the following: (i) It is not a good idea to aim for very strong binding between the individual ligands on the guest (delivery vehicle) and the receptors on the host (cell). Rather, one should exploit multivalency: High sensitivity to the receptor density on the host can be achieved by coating the guest with many ligands that bind only weakly to the receptors on the cell surface.(ii) The concentration profile of the ligands on the guest should closely match the composition of the cognate membrane receptors on the target surface. And (iii) irrespective of all details, the effective strength of the ligand-receptor interaction should be of the order of the thermal energy k B T, where T is the absolute temperature and k B is Boltzmann's constant. We present simulations that support the theoretical predictions. We speculate that, using the above design rules, it should be possible to achieve targeted drug delivery with a greatly reduced incidence of side effects.T he fact that most cells can be recognized from the outside is advantageous for the normal functioning of an organism, but it can be a disadvantage when specific cells are being targeted by pathogens. Cells betray their identity (and state of health) by the composition profile of molecules that are exposed on their outer surface. In what follows, we call these molecules "receptors," irrespective of whether they are receptors in the biological sense (they are receptors for the ligands that will be used to recognize them). It would clearly be advantageous if diseased cells could be selectively targeted by a drug-delivery vehicle on the basis of their receptor profile. Here, the crucial word is "selective": We wish to target only those cells that have the correct receptor profile, as binding of drug-delivery vehicles to other cells may lead to undesired side effects.Targeted drug delivery is based on identifying a specific marker (peptide, sugar) that is unique to the targeted group of cells. Binding to a single marker type can be effective if this molecule is presented in sufficient quantities on the outer surface of the targeted cell. However, in many cases of practical importance (e.g., many types of cancer), the markers that are known are not unique to cancer cells, but just overexpressed. Over the past 20 y many nanoparticle-based targeting methods have been developed. However, thus far, effective tumor drug delivery is hampered by the lack of reliable, unique markers (1, 2).To recognize the simultaneous presence of a mixture o...

show abstract

“…In addition to inhalation of dry powders, carbon-based nanomaterials can become airborne during sonication of particles in suspension (9) and during cutting or drilling of composites. In addition to occupational exposures, GFNs may be deliberately implanted or injected for biomedical applications that include biosensors (10), tissue scaffolds (11,12), carriers for drug delivery (13,14) or gene therapy (15), antibacterial agents (16), and bioimaging probes (17,18). The large specific surface area of graphene allows high-density biofunctionalization or drug loading (19,20) and more efficient tumor targeting capability (13), and graphene may also offer lower toxicity and better manufacturing reproducibility than some other material platforms (18,21).…”

mentioning

confidence: 99%

Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites

Yuan

Bussche

et al. 2013

Proc. Natl. Acad. Sci. U.S.A.

Self Cite

672

638

View full text Add to dashboard Cite

Understanding and controlling the interaction of graphene-based materials with cell membranes is key to the development of graphene-enabled biomedical technologies and to the management of graphene health and safety issues. Very little is known about the fundamental behavior of cell membranes exposed to ultrathin 2D synthetic materials. Here we investigate the interactions of graphene and few-layer graphene (FLG) microsheets with three cell types and with model lipid bilayers by combining coarse-grained molecular dynamics (MD), all-atom MD, analytical modeling, confocal fluorescence imaging, and electron microscopic imaging. The imaging experiments show edge-first uptake and complete internalization for a range of FLG samples of 0.5-to 10-μm lateral dimension. In contrast, the simulations show large energy barriers relative to k B T for membrane penetration by model graphene or FLG microsheets of similar size. More detailed simulations resolve this paradox by showing that entry is initiated at corners or asperities that are abundant along the irregular edges of fabricated graphene materials. Local piercing by these sharp protrusions initiates membrane propagation along the extended graphene edge and thus avoids the high energy barrier calculated in simple idealized MD simulations. We propose that this mechanism allows cellular uptake of even large multilayer sheets of micrometer-scale lateral dimension, which is consistent with our multimodal bioimaging results for primary human keratinocytes, human lung epithelial cells, and murine macrophages. molecular dynamics simulation | graphene-cell interaction | lipid membrane | edge cutting | corner penetration

show abstract

One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes

Cited by 119 publications

References 55 publications

Breakup of spherical vesicles caused by spontaneous curvature change

Breakup of spherical vesicles caused by spontaneous curvature change

Optimal multivalent targeting of membranes with many distinct receptors

Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites

Contact Info

Product

Resources

About