• Bulletin of the Korean Chemical Society
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• v.34 no.3
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• pp.753-758
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• 2013

Molecular dynamics (MD) simulations have been used to study the diffusion behavior of small gas molecules ($CO_2$) in polyethylene terephthalate (PET)/polylactide (PLA) blends. The Flory-Huggins interaction parameters (${\chi}$) determined from the cohesive energy densities are smaller than the critical value of Flory-Huggins interaction parameters (${\chi}_{critical}$), and that indicates the good compatibility of PET/PLA blends. The diffusion coefficients of $CO_2$ are determined via MD simulations at 298 K. That the order of diffusion coefficients is correlated with the availably fractional free volume (FFV) of $CO_2$ in the PET/PLA blends means that the FFV plays a vital role in the diffusion behavior of $CO_2$ molecules in PET/PLA blends. The slopes of the log (MSD) as a function of log (t) are close to unity over the entire composition range of PET/PLA blends, which confirmes the feasibility of MD approach reaches the normal diffusion regime of $CO_2$ in PET/PLA blends.

• The Plant Pathology Journal
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• v.24 no.3
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• pp.245-268
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• 2008

The outcome of plant-pathogen interactions is influenced significantly by endogenous small molecules that coordinate plant defence responses. There is currently tremendous scientific and commercial interest in identifying chemicals whose exogenous application activates plant defences and affords protection from pathogen infection. In this review, we provide a survey of compounds known to induce disease resistance in plants, with particular emphasis on how each compound was originally identified, its putative or demonstrated mechanism of defence induction, and the known biological target(s) of each chemical. Larger polymeric structures and peptides/proteins are also discussed in this context. The quest for novel defence-inducing molecules would be aided by the capability for high-throughput analysis of candidate compounds, and we describe some issues associated with the development of these types of screens. Subsequent characterization of hits can be a formidable challenge, especially in terms of identifying chemical targets in plant cells. A variety of powerful molecular tools are available for this characterization, not only to provide insight into methods of plant defence activation, but also to probe fundamental biological processes. Furthermore, these investigations can reveal molecules with significant commercial potential as crop protectants, although a number of factors must be considered for this potential to be realized. By highlighting recent progress in the application of chemical biology techniques for the modulation of plant-pathogen interactions, we provide some perspective on the exciting opportunities for future progress in this field of research.

• Proceedings of the Membrane Society of Korea Conference
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• 2003.07a
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• pp.91-94
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• 2003

In this work, the physicochemical properties for permeant molecules and polyion complex membrane prepared by complexation between SA and chitosan were determined by using molecular modeling methods, and the permeation behaviors of water and alcohol molecules through the PIC membrane have been investigated. In the case of penetrant molecule, the experimental results showed that the prepared membrane was excellent pervaporation performance result in most solution, and the selectivity and permeability of the membrane were dependent on the molecular size, the polarity and the hydrophilic surface of permeant organics. However, the separation behavior of methanol aqueous solution exhibited other permeation tendency with other feed solutions and contradictory result. That is, the membrane were preferentially permeable to methanol over water despite water molecule has stronger polarity and small molecular size than methanol molecule. In this study, the results were discussed from the viewpoint of chemical and physical properties between permeant molecules and membrane in the diffusion state.

• Electrical & Electronic Materials
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• v.9 no.7
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• pp.674-679
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• 1996

Using the home made Kuhn type LB (Langmuir - Blodgett) film's deposition apparatus, We measured the displacement current of monolayer film on the water surface. The obtained displacement current had each different pattern by the kind of solution while varying pressure of the monolayer. Solution of 4 - octyl - 4' - (5 - carboxyl - pentamethyleneoxy ) - azobenzene (8A5H) and stearic acid (CH$_{3}$(CH$_{2}$)$_{16}$COOH) (C18) were spreaded at the air water interface respectively, and the current induced by the dynamic behavior of molecules were pressed by barrier. Displacement current of 8A5H measured small current than C18 at same condition and it was positive direction when increasing pressure but it was negative direction when decreasing pressure. Also, Two patterns of displacement current were symmetrical form and appeared repeatedly. The C18 has unsymmetrical form of displacement current and weak current when decreasing pressure (expansion). The C18 molecules have two distinct peak values of displacement current that show that the orientations of molecules were changed largely at this points. From these results, we obtained that the 8A5H has more elasticity than the C18.8.C18.

• Bulletin of the Korean Chemical Society
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• v.16 no.6
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• pp.547-552
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• 1995

As an extension to the Kramers' restricted Hartree-Fock (KRHF) method [J. Comp. Chem., 13, 595 (1992)], we have implemented the Kramers' restricted configuration interaction (KRCI) program in order to calculate excited states as well as the ground state of polyatomic molecules containing heavy atoms. This KRCI is based on determinants composed of the two-component molecular spinors which are generated from KRHF calculations. The Hamiltonian employed in the KRHF and KRCI methods contains most of all the important relativistic effects including spin-orbit terms through the use of relativistic effective core potentials (REP). The present program which is limited to a small configuration space has been tested for a few atoms and molecules. Excitation energies of the group 14 and 16 elements calculated using the present KRCI program are in good accordance with the spectroscopic data. Calculated excitation energies for many Rydberg states of K and Cs indicate that spin-orbit terms in the REP, which are derived for the ground state, are also reliable for the description of highly excited states. The electronic states of the polyatomic molecule CH3I are probed from the molecular region to the dissociation limit. Test calculations demonstrate that the present KRCI is a useful method for the description of potential energy surface of polyatomic molecules containing heavy atoms.

• BMB Reports
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• v.44 no.12
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• pp.811-815
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• 2011

Inhalational anthrax is caused by B. anthracis, a virulent sporeforming bacterium which secretes anthrax toxins consisting of protective antigen (PA), lethal factor (LF) and edema factor (EF). LF is a Zn-dependent metalloprotease and is the main determinant in the pathogenesis of anthrax. Here we report the identification of a lead small-molecule inhibitor of anthrax lethal factor by screening an available synthetic small-molecule inhibitor library using fluorescence-based high-throughput screening (HTS) approach. Seven small molecules were found to have inhibitory effect against LF activity, among which SM157 had the highest inhibitory activity. All theses small molecule inhibitors inhibited LF in a noncompetitive inhibition mode. SM157 and SM167 are from the same family, both having an identical group complex, which is predicted to insert into S1' pocket of LF. More potent small-molecule inhibitors could be developed by modifying SM157 based on this identical group complex.

• Bulletin of the Korean Chemical Society
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• v.30 no.9
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• pp.2087-2092
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• 2009

We performed molecular dynamics simulations on dimyristoylphosphatidylcholine lipid bilayer with 50 mol% halothane. The structural properties, electron density profile, segmental order parameter of acyl chains, headgroup orientation distribution, water dipole orientation distribution, have been examined. Overall the effects of the halothane molecules on structural properties of DMPC lipid bilayer were found to be small. The electron density profiles, the segmental order parameter, the headgroup orientation, the water dipole orientation were not affected significantly by the halothane molecules. Pressure tensor calculations shows that the lateral pressure increases at the hydrocarbon tail region and the headgroup region, and decreases at the water-headgroup interfacial region.

• Membrane Journal
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• v.7 no.1
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• pp.1-10
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• 1997

A review is presented for various gas transport mechanisms through microporous membranes of both polymeric and inorganic materials. Different transport modes manifest depending on the pore size and the flow regime, which is a function of pressure, temperature, and the interaction between gas molecules and the pore walls. For microporous membranes whose pores are small and the internal surface area huge, the surface diffusion becomes a significant factor. If the pores become even smaller, then the transport mechanism will be more of an activated diffusion type. When conditions are right capillary condensation will take place to create an enormous capillary pressure gradient, which will greatly enhance the permeation flux. At the same time the capillary condensate of the heavier component may block the membrane pores denying the passage of the lighter gas molecules. All of these phenomena will influence the separation of mixtures.

• The Transactions of The Korean Institute of Electrical Engineers
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• v.59 no.1
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• pp.127-129
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• 2010

We report the passivation characteristics of dodecanethiol (DDT) molecules on gold electrodes of field effect transistor bio-sensors. The leakage current between the electrolyte and the electrode can be as small as 3pA when 7 mM of DDT passivation is performed. The DDT layer is also shown to resist the attack of acid up to 120 mins.

• Proceedings of the Membrane Society of Korea Conference
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• 1995.09a
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• pp.1-13
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• 1995

A review is presented for various gas tranport mechanisms through microporous membranes of both polymeric and inorganic materials. Different transport modes manifest depending on the pore size and the flow regime, which is a function of pressure, temperature, and the inateraction between gas molecules and the pore walls. For microporous membranes whose pores are small and the intenal surface area huge, the surface diffusion becomes a significant factor. If the pores become even smaller, them the transport mechanism will be more of an activated diffusion type. When conditions are right capillary condensation will take place to create an enormous capillary pressure gradient, which will greatly enhance the permeation flux. At the same time the capillary condensate of the heavier component may block the membrane pores denying the passage of the lighter gas molecules. All of these phenomena will influence the separation of mixtures.