Computer Simulations of Solute Exchange Using Micelles by a Collision-Driven Fusion Process

Li, Shuangyang; Zhang, Xuehua; Dong, W.; Wang, Wenchuan

doi:10.1021/la801521b

Cited by 30 publications

(40 citation statements)

References 62 publications

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“…For theses micelles, collision and fusion is not prevented by potential barriers to close-approach or collision as has been previously suggested, attributed to strong Coulombic repulsion between ionic micelles or steric repulsion between nonionic micelles. 17,18,35,[81][82][83] For the BCP studied, the charge neutral nature of the corona block potentially reduces ionic repulsion compared to charged corona species [84][85][86][87] and the short length of the corona block relative to the core block could reduce potential steric hindrances to fusion. [88][89][90] The ADOMA trajectory analysis for micelles involved in collisions does not find any detectable differences in the pre-collision motion behavior for events that result in fusion and those that do not.…”

Section: Resultsmentioning

confidence: 99%

Directly Observing Micelle Fusion and Growth in Solution by Liquid-Cell Transmission Electron Microscopy

et al. 2017

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Amphiphilic small molecules and polymers form commonplace nanoscale macromolecular compartments and bilayers, and as such are truly essential components in all cells and in many cellular processes. The nature of these architectures, including their formation, phase changes, and stimuli-response behaviors, is necessary for the most basic functions of life, and over the past half-century, these natural micellar structures have inspired a vast diversity of industrial products, from biomedicines to detergents, lubricants, and coatings. The importance of these materials and their ubiquity have made them the subject of intense investigation regarding their nanoscale dynamics with increasing interest in obtaining sufficient temporal and spatial resolution to directly observe nanoscale processes. However, the vast majority of experimental methods involve either bulk-averaging techniques including light, neutron, and X-ray scattering, or are static in nature including even the most advanced cryogenic transmission electron microscopy techniques. Here, we employ in situ liquid-cell transmission electron microscopy (LCTEM) to directly observe the evolution of individual amphiphilic block copolymer micellar nanoparticles in solution, in real time with nanometer spatial resolution. These observations, made on a proof-of-concept bioconjugate polymer amphiphile, revealed growth and evolution occurring by unimer addition processes and by particle-particle collision-and-fusion events. The experimental approach, combining direct LCTEM observation, quantitative analysis of LCTEM data, and correlated in silico simulations, provides a unique view of solvated soft matter nanoassemblies as they morph and evolve in time and space, enabling us to capture these phenomena in solution.

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Section: Resultsmentioning

confidence: 99%

Directly Observing Micelle Fusion and Growth in Solution by Liquid-Cell Transmission Electron Microscopy

et al. 2017

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“…The dissipative particle dynamics (DPD) method was first introduced to simulate the hydrodynamic behavior of complex fluids (36)(37)(38). Recently, it has been applied to study a variety of amphiphilic systems (39)(40)(41)(42)(43)(44)(45)(46)(47)(48)(49)(50)(51)(52). The elementary units of DPD simulations are soft beads whose dynamics are governed by Newton's equation of motion similar to MD simulation.…”

Section: Dissipative Particle Dynamics Methodsmentioning

confidence: 99%

Cluster Formation of Anchored Proteins Induced by Membrane-Mediated Interaction

Zhang

Wang

2010

Biophysical Journal

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Computer simulations were used to study the cluster formation of anchored proteins in a membrane. The rate and extent of clustering was found to be dependent upon the hydrophobic length of the anchored proteins embedded in the membrane. The cluster formation mechanism of anchored proteins in our work was ascribed to the different local perturbations on the upper and lower monolayers of the membrane and the intermonolayer coupling. Simulation results demonstrated that only when the penetration depth of anchored proteins was larger than half the membrane thickness, could the structure of the lower monolayer be significantly deformed. Additionally, studies on the local structures of membranes indicated weak perturbation of bilayer thickness for a shallowly inserted protein, while there was significant perturbation for a more deeply inserted protein. The origin of membrane-mediated protein-protein interaction is therefore due to the local perturbation of the membrane thickness, and the entropy loss-both of which are caused by the conformation restriction on the lipid chains and the enhanced intermonolayer coupling for a deeply inserted protein. Finally, in this study we addressed the difference of cluster formation mechanisms between anchored proteins and transmembrane proteins.

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“…During the past decades, the characteristics of lipid bilayers have been wildly studied, such as the features of different phases, [3][4][5][6] membrane fusion, [7][8][9] and phase transitions [10][11][12][13][14] .…”

Section: Introductionmentioning

confidence: 99%

Pore-Spanning Lipid Membrane under Indentation by a Probe Tip: A Molecular Dynamics Simulation Study

Huang¹,

Hsiao²,

Tseng³

et al. 2011

Langmuir

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We study the indentation of a free-standing lipid membrane suspended over a nanopore on a hydrophobic substrate by means of molecular dynamics simulations. We find that in the course of indentation the membrane bends at the point of contact and the fringes of the membrane glide downward intermittently along the pore edges and stop gliding when the fringes reach the edge bottoms. The bending continues afterward, and the large strain eventually induces a phase transition in the membrane, transformed from a bilayered structure to an interdigitated structure. The membrane is finally ruptured when the indentation goes deep enough. Several local physical quantities in the pore regions are calculated, which include the tilt angle of lipid molecules, the nematic order, the included angle, and the distance between neighboring lipids. The variations of these quantities reveal many detailed, not-yet-specified local structural transitions of lipid molecules under indentation. The force-indentation curve is also studied and discussed. The results make a connection between the microscopic structure and the macroscopic properties and provide deep insight into the understanding of the stability of a lipid membrane spanning over nanopore.

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Computer Simulations of Solute Exchange Using Micelles by a Collision-Driven Fusion Process

Cited by 30 publications

References 62 publications

Directly Observing Micelle Fusion and Growth in Solution by Liquid-Cell Transmission Electron Microscopy

Directly Observing Micelle Fusion and Growth in Solution by Liquid-Cell Transmission Electron Microscopy

Cluster Formation of Anchored Proteins Induced by Membrane-Mediated Interaction

Pore-Spanning Lipid Membrane under Indentation by a Probe Tip: A Molecular Dynamics Simulation Study

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