• Membrane Journal
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• v.30 no.1
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• pp.57-65
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• 2020

The purpose of this study was to compare the water channel morphology and the proton conductivity by changing the number of repeating units of the polymer backbone of PEMs, and to present a criterion for selecting an appropriate polymer model for MD simulation. In the model with the shortest polymer main chain, the movement of the main chain and the sulfonic acid group was observed to be large, but no change in the water channel morphology was found. In addition, due to the nature of the proton transport ability that is most affected by the water channel morphology, the proton conductivity did not show a significant correlation with the length of the polymer backbone. These results provide important information, particularly for the preparation of ionomers for binders. In general, a low molecular weight polymer electrolyte material is used for a binder ionomer. Since the movement of the main chain/sulfonic acid group is improved, it can play a role of enclosing the catalyst layer well. However, there is no change in its proton conducting performance. In conclusion, the preparation of ionomers for binders will require molecular weight and structure design with a focus on physical properties rather than proton transfer performance.

• Journal of the Korean Magnetic Resonance Society
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• v.20 no.2
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• pp.56-60
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• 2016

Adenylate kinase (AK) enzyme which acts as the catalyst of reversible high energy phosphorylation reaction between ATP and AMP which associate with energetic metabolism and nucleic acid synthesis and signal transmission. This enzyme has three distinct domains: Core, AMP binding domain (AMPbd) and Lid domain (LID). The primary role of AMPbd and LID is associated with conformational changes due to flexibility of two domains. Three dimensional structure of human AK1 has not been confirmed and various mutation experiments have been done to determine the active sites. In this study, AK1R138A which is changed arginine[138] of LID domain with alanine[138] was made and conducted with NMR experiments, backbone dynamics analysis and mo-lecular docking dynamic simulation to find the cause of structural change and substrate binding site. Synthetic human muscle type adenylate kinase 1 (hAK1) and its mutant (AK1R138A) were re-combinded with E. coli and expressed in M9 cell. Expressed proteins were purified and finally gained at 0.520 mM hAK1 and 0.252 mM AK1R138A. Multinuclear multidimensional NMR experiments including HNCA, HN(CO)CA, were conducted for amino acid sequence analysis and signal assignments of $^1H-^{15}N$ HSQC spectrum. Our chemical shift perturbation data is shown LID domain residues and around alanine[138] and per-turbation value(0.22ppm) of valine[179] is consid-ered as inter-communication effect with LID domain and the structural change between hAK1 and AK1R138A.

• Genomics & Informatics
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• v.14 no.2
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• pp.53-61
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• 2016

Toxoplasma gondii is an intracellular Apicomplexan parasite and a causative agent of toxoplasmosis in human. It causes encephalitis, uveitis, chorioretinitis, and congenital infection. T. gondii invades the host cell by forming a moving junction (MJ) complex. This complex formation is initiated by intermolecular interactions between the two secretory parasitic proteins-namely, apical membrane antigen 1 (AMA1) and rhoptry neck protein 2 (RON2) and is critically essential for the host invasion process. By this study, we propose two potential leads, NSC95522 and NSC179676 that can efficiently target the AMA1 hydrophobic cleft, which is a hotspot for targeting MJ complex formation. The proposed leads are the result of an exhaustive conformational search-based virtual screen with multilevel precision scoring of the docking affinities. These two compounds surpassed all the precision levels of docking and also the stringent post docking and cumulative molecular dynamics evaluations. Moreover, the backbone flexibility of hotspot residues in the hydrophobic cleft, which has been previously reported to be essential for accommodative binding of RON2 to AMA1, was also highly perturbed by these compounds. Furthermore, binding free energy calculations of these two compounds also revealed a significant affinity to AMA1. Machine learning approaches also predicted these two compounds to possess more relevant activities. Hence, these two leads, NSC95522 and NSC179676, may prove to be potential inhibitors targeting AMA1-RON2 complex formation towards combating toxoplasmosis.

• Korea-Australia Rheology Journal
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• v.21 no.4
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• pp.269-280
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• 2009

The drop formation dynamics of a shear thinning, elastic, yield stress ($\tau_o$) fluid (Carbopol 980 (poly(acrylic acid)) dispersions) in silicone oil has been investigated in a flow-focusing microfluidic channel. The rheological character of each solution investigated varied from Netwonian-like through to highly non-Newtonian and was varied by changing the degree of neutralization along the poly (acrylic acid) backbone. We have observed that the drop size of these non-Newtonian fluids (regardless of the degree of neutralisation) showed bimodal behaviour. At first we observed increases in drop size with increasing viscosity ratio (viscosity ratio=viscosity of dispersed phase (DP)/viscosity of continuous phase (CP)) at low flowrates of the continuous phases, and thereafter, decreasing drop sizes as the flow rate of the CP increases past a critical value. Only at the onset of pinching and during the high extensional deformation during pinch-off of a drop are any differences in the non-Newtonian characteristics of these fluids, that is extents of shear thinning, elasticity and yield stress ($\tau_o$), apparent. Changes in these break-off dynamics resulted in the observed differences in the number and size distribution of secondary drops during pinch-off for both fluid classes, Newtonian-like and non-Newtonian fluids. In the case of the Newtonian-like drops, a secondary drop was generated by the onset of necking and breakup at both ends of the filament, akin to end-pinching behavior. This pinch-off behavior was observed to be unaffected by changes in viscosity ratio, over the range explored. Meanwhile, in the case of the non-Newtonian solutions, discrete differences in behaviour were observed, believed to be attributable to each of the non-Newtonian properties of shear thinning, elasticity and yield stress. The presence of a yield stress ($\tau_o$), when coupled with slow flow rates or low viscosities of the CP, reduced the drop size compared to the Newtonian-like Carbopol dispersions of much lower viscosity. The presence of shear thinning resulted in a rapid necking event post onset, a decrease in primary droplet size and, in some cases, an increase in the rate of drop production. The presence of elasticity during the extensional flow imposed by the necking event allowed for the extended maintenance of the filament, as observed previously for dilute solutions of linear polymers during drop break-up.

• Korean Journal of Optics and Photonics
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• v.13 no.4
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• pp.356-362
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• 2002

The molecular orientational dynamics of the nonlinear optical(NLO) side-chain polymer N-(4-nitrophenyl)-(L)-prolinol-poly (pphenylene terephthalates) have been studied using nonlinear optical responses as measured by second harmonic generation (SHG). A new pulsed corona poling is used to orient the NLO chromophores and the polymer segments into the noncentrosymmetric structure required to obtain the SHG signal. By corona poling of negative high voltage pulses with variable repetition rates (between 0.5 and 10 ㎑) at temperature between 25$^{\circ}C$ and 80$^{\circ}C$, well below and about the glass transition temperature 70$^{\circ}C$, the side-chain chromophores and the polymer chain contour rearrange themselves and create the domain structure observed by atomic force microscopy(AFM). The pulsed corona voltage enhances the orientational ordering of the NLO chromophores and also significantly influences the growth of SHG signal and the improved relaxation behavior after the poling field is removed, reducing the visible damage to the polymer film dramatically. This new pulsed corona poling experiment gave direct in situ evidence that the NLO chromophore and the polymer backbone undergo anisotropic rearrangement during the poling process.