Multilayer adsorption by Monte Carlo simulation

Molina‐Mateo, José; Salmerón-Sánchez, Manuel; Pradas, Manuel Monleón; Cabanilles, Constantino Torregrosa

doi:10.1016/j.physa.2012.05.016

Cited by 2 publications

(2 citation statements)

References 19 publications

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“…The bond fluctuation method , with explicit solvent is used to model self-assembled bilayers of lipids and their interactions with nanoparticles. This is a well-established and widely used theoretical method used to simulate various polymer systems ,,− and lipid bilayers. ,,, BFM can be used to reproduce equilibrium and elastic properties of dense polymer systems, polymer solutions, networks, copolymers, and dendrimers. Essential properties of lipids such as membrane fusion and pore nucleation have also been studied and reproduced by previous studies with the BFM method.…”

Section: Methodsmentioning

confidence: 99%

Shape-Adaptive Single-Chain Nanoparticles Interacting with Lipid Membranes

Guo

Werner

et al. 2019

Macromolecules

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Interaction of single-chain nanoparticles (SCNPs) with lipid membranes is studied theoretically based on Monte Carlo simulations using the bond fluctuation model. SCNPs with a tunable elasticity represent an intermediate between rigid nanoparticles and flexible polymers. The degree of cross-linking between monomers of the precursor polymer is the key parameter that allows gradually tuning the properties of SCNPs. Both the alternation of lipid bilayers by SCNPs with different degrees of hydrophobicity and cross-linking and the effect of a lipid bilayer on the shape of the SCNPs are studied. Simulation results for SCNPs indicate an adsorption transition on the bilayer which is sharply peaked around a critical degree of hydrophobicity. At this specific value of hydrophobicity SCNPs can destabilize the structure of the bilayer inducing enhanced permeability for water and small solutes. With increasing degrees of cross-linking, however, membrane penetration and induced permeability get suppressed as the object's shape gets more conserved. Hydrophobic SCNPs can be fully embedded into the membrane, and the induced permeability increases with the degree of cross-linking. Soft hydrophobic SCNPs adapt their shape changing from spherical to disklike upon membrane insertion, which allows them to minimize the lipid bilayer disturbance, while at high degrees of cross-linking SCNPs keep a spherical shape and disrupt the bilayer at the rim.

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Section: Methodsmentioning

confidence: 99%

Shape-Adaptive Single-Chain Nanoparticles Interacting with Lipid Membranes

Guo

Werner

et al. 2019

Macromolecules

View full text Add to dashboard Cite

show abstract

“…The bond fluctuation method , with explicit solvent is used to model self-assembled bilayers of lipids and their interactions with nanoparticles. This is a well-established and widely used theoretical method used to simulate various polymer systems − and lipid bilayers. ,,, It was shown that the BFM accurately reproduces proper dynamical behavior of dense polymer systems, polymer solutions, networks, copolymers, and dendrimers. Muller et al . , have shown that the BFM model can reproduce essential properties of lipid bilayers and can address essential properties such as membrane fusion and pore nucleation.…”

Section: Methodsmentioning

confidence: 99%

Nanoparticle-Induced Permeability of Lipid Membranes

et al. 2012

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Monte Carlo simulations using the bond fluctuation method with explicit solvent reveal the mechanism of enhanced permeability of lipid bilayers induced by the adsorption of nanoparticles with controlled hydrophobicity. Simulation results indicate an adsorption transition of nanoparticles on the bilayer in a certain range of relative degree of hydrophobicity. In this range the nanoparticles can translocate through the bilayer, reversibly destabilizing the structure of the bilayer and inducing enhanced permeability for water and small solutes. This transition is broader for amphiphilic nanoparticles.

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Multilayer adsorption by Monte Carlo simulation

Cited by 2 publications

References 19 publications

Shape-Adaptive Single-Chain Nanoparticles Interacting with Lipid Membranes

Shape-Adaptive Single-Chain Nanoparticles Interacting with Lipid Membranes

Nanoparticle-Induced Permeability of Lipid Membranes

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