Molecular Simulation of Cell Membrane Deformation by Picosecond Intense Electric Pulse

Petrishia, A.; Mohan, Sasikala

doi:10.1007/s00232-015-9812-y

Cited by 9 publications

(3 citation statements)

References 29 publications

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“…The MD simulations of multidirectional polarization EF heating are performed using GROMACS 5.1.2 package . The validity of this package in carrying out the MD simulation with external fields has been certified by the successful computations in various systems. − The OPLS-AA potential , is utilized in our simulations, which can give good results for the main thermodynamic and dynamic properties of the organic solvents. For all of the organic solvents (EtOH, AcOH, DMSO, and DMF), the simulation is carried out in a cubic box with 300 molecules, and the volume of the box is set according to the density of each sample.…”

Section: Computational Detailsmentioning

confidence: 99%

Multidirectional Polarization Impacts on Microwave Heating Efficiency: A Molecular Dynamics Research of Microwave Heating of Common Solvents

2023

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Energy efficiency has always been an inherent problem of microwave heating. In this work, the higher heating efficiency of the elliptically polarized microwave electric field is investigated via MD simulations, aiming to examine the multidirectional polarization effect during microwave heating. The MD results show that the heating efficiency growth rates of EtOH, AcOH, DMSO, H2O, and DMF are 3.17%, 3.92%, 4.14%, 5.00%, and 27.06% sequentially larger with the elliptically polarized microwave electric field (EF) than those with the linearly polarized microwave EF. Energy analyses indicate that the utilization rate of microwave energy would be increased of the elliptically polarized microwave EF with the same electric field intensities. The higher decay speed of the rotation autocorrelation function curves of elliptically polarized EF presents that the sample molecules do have a more frequent rotational motion to align with the varying polarization directions. Additionally, dielectric properties analysis gave the relation between the heating efficiency growth rate and the loss tangent of the samples. This microwave heating method is expected to be a new route to improve the microwave heating efficiency.

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Section: Computational Detailsmentioning

confidence: 99%

Multidirectional Polarization Impacts on Microwave Heating Efficiency: A Molecular Dynamics Research of Microwave Heating of Common Solvents

2023

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“…The membrane aqueous pore model based on molecule simulation can show the response of the lipid bilayers under electric field for further understanding of the basic electroporation mechanism. However, limited by the current computing power, this model can only accommodate tens to hundreds thousands atoms at the nanoscale 37,38 . Thus, it considers only a small proportion of the membrane with pure lipid bilayers, which is not suitable for our study on cellular effect at the micron scale.…”

Section: Pulse Width and Intensity Effects Of Pulsed Electric Fields ...mentioning

confidence: 99%

Pulse width and intensity effects of pulsed electric fields on cancerous and normal skin cells

Rao

Chen

Alfadhl

et al. 2022

Sci Rep

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Microsecond pulsed electric fields (PEF) have previously been used for various tumour therapies, such as gene therapy, electrochemotherapy and irreversible electroporation (IRE), due to its demonstrated ability. However, recently nanosecond pulsed electric fields (nsPEF) have also been used as a potential tumor therapy via inducing cell apoptosis or immunogenic cell death to prevent recurrence and metastasis by interacting with intracellular organelles. A large proportion of the existing in-vitro studies of nsPEF on cells also suggests cell necrosis and swelling/blebbing can be induced, but the replicability and potential for other effects on cells suggesting a complicated process which requires further investigation. Therefore, this study investigated the effects of pulse width and intensity of nsPEF on the murine melanoma cells (B16) and normal murine fibroblast cells (L929) through electromagnetic simulation and in-vitro experiments. Through examining the evolution patterns of potential difference and electric fields on the intracellular compartments, the simulation has shown a differential effect of nsPEF on normal and cancerous skin cells, which explains well the results observed in the reported experiments. In addition, the modelling has provided a clear evidence that a few hundreds of ns PEF may have caused a mixed mode of effects, i.e. a ‘cocktail effect’, including cell electroporation and IRE due to an over their threshold voltage induced on the plasma membrane, as well as cell apoptosis and other biological effects caused by its interaction with the intracellular compartments. The in-vitro experiments in the pulse range of the hundreds of nanoseconds showed a possible differential cytotoxicity threshold of electric field intensity between B16 cells and L929 cells.

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“…34,35,41 DPPC is a common lung surfactant which is frequently used to model cell membranes. [42][43][44][45][46] Each lipid molecule had a hydrophilic head group composed of four CG beads and two hydrophobic tails composed of four beads each. Two of the head beads, the choline and the phosphate groups, had opposite charges (+1e and À1e).…”

Section: Introductionmentioning

confidence: 99%

Mechanisms underlying interactions between PAMAM dendron-grafted surfaces with DPPC membranes

Jin

Mushnoori

et al. 2018

RSC Adv.

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Biofouling is a pervasive problem which demands the creation of smart, antifouling surfaces. Towards this end, we examine the interactions between a dipalmitoylphosphatidylcholine (DPPC) lipid bilayer and a polyamidoamine (PAMAM) dendron-grafted surface. In addition, we investigate the impact of dendron generation on the system behavior. To resolve the multiscale dynamical processes occurring over a large spatial scale, we employ Molecular Dynamics simulations with a coarse-grained implicit solvent force field. Our results demonstrate the transient and equilibrium system dynamics to be determined by the PAMAM dendron generation along with the underlying mechanisms. Higher generation dendrons are observed to favor penetration of the DPPC molecules into the dendron branches, thereby enabling sustained interactions between the membrane and the dendron-grafted surface. Under equilibrium, the membrane adopts a bowl-shaped morphology whose dimensions are determined by the dendron generation and density of interactions. The results from our study can be used to guide the design of novel surfaces with selective antifouling properties which can prevent the adsorption of microorganisms onto lipid membranes. MethodologyThe particle dynamics was resolved by using classical molecular dynamics (MD) simulations. 37-39 MD generates the trajectories

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Molecular Simulation of Cell Membrane Deformation by Picosecond Intense Electric Pulse

Cited by 9 publications

References 29 publications

Multidirectional Polarization Impacts on Microwave Heating Efficiency: A Molecular Dynamics Research of Microwave Heating of Common Solvents

Multidirectional Polarization Impacts on Microwave Heating Efficiency: A Molecular Dynamics Research of Microwave Heating of Common Solvents

Pulse width and intensity effects of pulsed electric fields on cancerous and normal skin cells

Mechanisms underlying interactions between PAMAM dendron-grafted surfaces with DPPC membranes

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