• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3195-3200
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• 2010

We have performed molecular dynamics simulations of atomistic models of $C_{60}$ molecules and DMPC bilayer membranes to study the static and dynamic effects of carbon nanoparticles on biological membranes. All four $C_{60}$-membrane systems were investigated representing dilute and concentrated solutions of $C_{60}$ residing either inside or outside the membrane. The concentrated $C_{60}$ molecules in water phase start forming an aggregated cluster. Due to its heavy mass, the cluster tends to adhere on the surface of the bilayer membrane, hindering both translational and rotational diffusion of individual $C_{60}$. On the other hand, once $C_{60}$ molecules accumulate inside the membrane, they are well dispersed in the central region of the bilayer membrane. Because of the homogeneous dispersion of $C_{60}$ inside the membrane, each leaflet is pushed away from the center, making the bilayer membrane thicker. This thickening of the membrane provides more room for both translational and rotational motions of $C_{60}$ inside the membrane compared to that in the water region. As a result, the dynamics of $C_{60}$ inside the membrane becomes faster with increasing its concentration.

• Membrane and Water Treatment
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• v.3 no.2
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• pp.77-98
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• 2012

A two-dimensional (2D) steady state numerical model of concentration polarisation (CP) phenomena in a membrane channel has been developed using the commercially available computational fluid dynamics (CFD) package CFX (Ansys, Inc., USA). The model incorporates the transmembrane pressure (TMP), axially variable permeate flux, variable diffusivity and viscosity, and osmotic pressure effects. The model has been verified against several benchmark analytical and empirical solutions from the membrane literature. Additionally, the model is able to predict the rejection of an arbitrary solute by the membrane using a pore model, given some basic knowledge of the geometry of the solute molecule or particle, and the membrane pore geometry. This allows for predictive design of membrane systems without experimental determination of the membrane rejection for the specified operating conditions. A demonstration of the model is presented against experimental results for two uncharged test compounds (sucrose and PEG1000) from the literature. The model will be extended to incorporate charge effects, transient simulations, three-dimensional (3D) geometry and turbulent effects in future work.

• Proceedings of the Membrane Society of Korea Conference
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• 2000.04a
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• pp.35-37
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• 2000

• Membrane Journal
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• v.26 no.5
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• pp.329-336
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• 2016

Proton exchange membrane (PEM) is one of the key components of membrane-electrode assembly (MEA), which plays important role in fuel cell performance together with catalysts. It is widely accepted that water channel morphology inside PEMs as a proton pathway significantly affects the PEM performance. Molecular dynamics (MD) simulations are a very useful tool to understand molecular and atomic structures of materials, so that many related researches are currently being studied. In this paper, we summarize the current research trend in MD simulations, present which properties can be characterized, and finally introduce the usefulness of MD simulations to the researchers for proton exchange membranes.

• Journal of the Korean Magnetic Resonance Society
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• v.16 no.2
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• pp.103-110
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• 2012

Membrane proteins play a essential role in the biological systems and it is not easy to handle a membrane protein for its structural study. Solid-state NMR (ssNMR) can be a good tool to investigate the structures and dynamics of membrane proteins. In ssNMR, Magic Angle Spinning (MAS) and Cross Polarization (CP) can be utilized to reduce the line-broadening, leading to high resolution and sensitivity in the spectrum. ssNMR, if combined with other spectroscopic methods, can provide us a enough knowledge on structures and dynamics of membrane proteins in biological condition.

• Membrane Journal
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• v.25 no.2
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• pp.162-170
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• 2015

In this study, gas permeability of polyimide materials having a various amine group was measured and molecular dynamics was used to analyze the dynamic characteristics of the gas molecules in the polyimide by calculating the position and velocity of the gas molecules with change of the time. The gas permeability of polyimide membrane having substitution site which increase free volume in the polymer was increased. However, polyimide with rigid structure showed decreased gas permeability. As a result of analyzing the change in the gas permeation behavior using molecular dynamics simulations, we confirmed that the results show the same tendency with actual measurements of the gas permeability.

• Journal of the Korean Society for Nondestructive Testing
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• v.32 no.3
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• pp.263-268
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• 2012

It is important to know the mechanism of cell membrane fluctuation because it can be readout for the nanomechanical interaction between cytoskeleton and plasma membrane. Traditional techniques, however, have drawbacks such as probe contact with the cell surface, complicate analysis, and limit spatial and temporal resolution. In this study, we developed a new system for non-contact measurement of nano-scale localized-cell surface dynamics using modified-scanning ion-conductance microscopy. With 2 nm resolution, we determined that endothelial cells have local membrane fluctuations of ~20 nm, actin depolymerization causes increase in fluctuation amplitude, and ATP depletion abolishes all membrane fluctuations.

• Proceedings of the Membrane Society of Korea Conference
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• 2004.05a
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• pp.15-18
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• 2004

Computational fluid dynamics (CFD) was applied to modeling particle dynamics in microfiltration (MF). The rejection properties of poly methylmethacrylate (PMMA) and polystyrene (PS) were calculated. Calculated rejection (R) of PMMA was independent with the porosity of the membrane, and the R was constant in the range of volume flux between $1\times 1-^{-4}-1\times 10^{-2}$ m/s. These observations were in quantity agreement with our experimental observations. The dependence of PMMA and PS rejection on the ratio of particle diameter and pore diameter were good agreement with the experimental values, which suggesting that the validity of CFD simulation to evaluate rejection of particle in MF membranes. Change of rejection of PMMA as a function of time was molded based on the CFD result which explained well the experimental observation.

• Membrane Journal
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• v.24 no.5
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• pp.341-349
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• 2014

Molecular dynamics (MD) computer simulation is a very useful tool to calculate the trajectory and velocity of particles (generally, atoms), and thus to analyze the various structures and kinetic properties of atoms and molecules. For gas separation membranes, MD has been widely used for structure analysis of polymers such as free volume analysis and conformation search, and for the study of gas transport behavior such as permeability and diffusivity. In this paper, general methodology how to apply MD on gas separation membranes will be described and various related researches will be introduced.

• Molecules and Cells
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• v.25 no.1
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• pp.131-137
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• 2008

Crk-associated substrate (CAS) is a focal adhesion protein that is involved in integrin signaling and cell migration. CAS deficiency reduces the migration and spreading of cells, both of which are processes mediated by Rac activation. We examined the functions of v-Crk, the oncogene product of the CT10 virus p47gag-crk, which affects cell migration and spreading, membrane ruffling, and Rac activation in CAS-deficient mouse embryonic fibroblasts (CAS-/- MEFs). CAS-/- MEFs showed less spreading than did CAS+/+ MEFs, but spreading was recovered in mutant cells that expressed v-Crk (CAS-/-v-Crk MEF). We observed that the reduction in spreading was linked to the formation of membrane ruffles, which were accompanied by Rac activation. In CAS-/- MEFs, Rac activity was significantly reduced, and Rac was not localized to the membrane. In contrast, Rac was active and localized to the membrane in CAS-/-v-Crk MEFs. Lamellipodia protrusion and ruffle retraction velocities were both reduced in CAS-/- MEFs, but not in CAS-/-v-Crk MEFs. We also found that microinjection of anti-gag antibodies inhibited the migration of CAS-/-v-Crk MEFs. These findings indicate that v-Crk controls cell migration and membrane dynamics by activating Rac in CAS-deficient MEFs.