Molecular dynamics simulations of pore formation dynamics during the rupture process of a phospholipid bilayer caused by high-speed equibiaxial stretching

Koshiyama, Kenichiro; Wada, Shigeo

doi:10.1016/j.jbiomech.2011.05.014

Cited by 52 publications

(83 citation statements)

References 39 publications

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“…More recently, computer modeling became substantially more powerful, and recently, a number of attempts have been made to explain the rupture of membranes [31,[82][83][84].…”

Section: Discussionmentioning

confidence: 99%

Lipid membranes in external electric fields: Kinetics of large pore formation causing rupture

Winterhalter

2014

Advances in Colloid and Interface Science

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“…More recently, computer modeling became substantially more powerful, and recently, a number of attempts have been made to explain the rupture of membranes [31,[82][83][84].…”

Section: Discussionmentioning

confidence: 99%

Lipid membranes in external electric fields: Kinetics of large pore formation causing rupture

Winterhalter

2014

Advances in Colloid and Interface Science

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“…For the x-and y-directions (bilayer plane), the box lengths are controlled to apply an arbitrary areal strain on the bilayer. The box lengths are elongated or shortened at a constant rate c, and, simultaneously, the atom positions are proportionally scaled to follow the changes of the box lengths (Koshiyama and Wada, 2011). c is set to a positive value for stretching, negative for compressing, and zero for maintaining the bilayer area at a constant level.…”

Section: Simulation Outlinementioning

confidence: 99%

Line tension of the pore edge in phospholipid/cholesterol bilayer from stretch molecular dynamics simulation

Shigematsu

Koshiyama

Wada

2015

JBSE

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The line tension of the pore in a phospholipid bilayer is important for pore-mediated molecular transport techniques. To understand the cholesterol effects on the line tension of the pore edge at the molecular level, we perform molecular dynamics simulations of phospholipid bilayers with a pore containing cholesterol in different concentrations (0, 20, and 40 mol%). The bilayer with a pore is prepared by using an equibiaxial stretching simulation. The stretched bilayer with a pore is subsequently compressed and the pore spontaneously closes when the applied areal strain of the bilayer is below a certain value. Using the pore closure areal strain and a free energy model of a stretched bilayer with a pore, the upper and lower limits of the line tensions for the bilayers containing cholesterol at 0, 20, and 40 mol% are estimated to be 17.0-48.2, 54.5-100, and 170-261 pN, respectively. The increasing tendency of the line tension qualitatively agrees with that observed experimentally. The pores in the cholesterol-containing bilayers are lined with several cholesterol molecules, which might increase the bending rigidity of the pore edge, and result in the higher line tension of the cholesterol-containing bilayer. The considerable dependency of the line tension on the bilayer compositions might be useful to explain the large variations of the transduction efficiency observed with sonoporation treatment.

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“…Koshiyama and Wada [46] carried out numerical simulations studying pore formation dynamics under various loading condition. They specifically focused on effect of stretching speeds on pore formation process.…”

Section: Cell Damagementioning

confidence: 99%

“…Pore formation under mechanical loading at the molecular level is a statistical phenomenon. Thus, Koshiyama and Wada [46] present their results for the average chance of pore formation as a function of areal strain using error function. For instance, at certain stretching speed and areal strain, we can look up probability of pore formation as shown in Fig.…”

Section: Cell Damagementioning

confidence: 99%

See 1 more Smart Citation

Modeling thermal inkjet and cell printing process using modified pseudopotential and thermal lattice Boltzmann methods

Sohrabi

Liu

2018

Phys. Rev. E

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Pseudopotential Lattice Boltzmann methods (LBM) can simulate phase transition in high-density ratio multiphase flow systems. If coupled with thermal LBM through equation of state, it can be used to study instantaneous phase transition phenomena with high temperature gradient where only one set of formulations in LBM system can handle liquid, vapor, phase transition, and heat transport. However, at lower temperatures unrealistic spurious current at interface introduce instability and limit its application in real flow system. In this study, we proposed new modifications to LBM system to minimize spurious current which enables us to study nucleation dynamic at room temperature. To demonstrate the capabilities of this approach, thermal ejection process is modeled as one example of a complex flow system. In inkjet printer, a thermal pulse instantly heats up the liquid in microfluidic chamber and nucleate bubble vapor providing pressure pulse necessary to eject droplets at high speed. Our modified method can present a more realistic model of explosive vaporization process since it can also capture high temperature/density gradient at nucleation region. Thermal inkjet technology has been successfully applied for printing cells, but cells are susceptible to mechanical damage or death as they squeeze out of nozzle head. To study cell deformation, spring network model, representing cells, is connected to LBM through immersed boundary method. Looking into strain/stress distribution of cell membrane at its most deformed state, it is found that high stretching rate effectively increase rupture tension. In other word, membrane deformation energy is released thorough creation of multiple smaller nanopores rather than big pores. Overall, concurrently simulating multiphase flow, phase transition, heat transfer, and cell deformation in one unified LB platform, we were able to provide a better insight into bubble dynamic and cell mechanical damage during printing process.

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Molecular dynamics simulations of pore formation dynamics during the rupture process of a phospholipid bilayer caused by high-speed equibiaxial stretching

Cited by 52 publications

References 39 publications

Lipid membranes in external electric fields: Kinetics of large pore formation causing rupture

Lipid membranes in external electric fields: Kinetics of large pore formation causing rupture

Line tension of the pore edge in phospholipid/cholesterol bilayer from stretch molecular dynamics simulation

Modeling thermal inkjet and cell printing process using modified pseudopotential and thermal lattice Boltzmann methods

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