• 멤브레인
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• 제30권1호
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• pp.57-65
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• 2020

본 연구에서는 고분자 전해질막을 구성하고 있는 고분자 주쇄의 반복단위 개수를 변경해 가며 수화채널 모폴로지와 이온전도도의 변화를 비교하였고, 최종적으로 분자동역학 전산모사 수행 시에 적정한 고분자 모델을 선정하기 위한 기준을 제시하고자 하였다. 고분자 주쇄의 길이가 가장 짧은 모델에서 주쇄 및 술폰산기의 움직임이 커지는 것을 관찰할 수 있었지만, 수화채널 모폴로지는 특별한 상관관계를 발견할 수 없었다. 또한, 수화채널 모폴로지에 가장 큰 영향을 받는 수소이온 전달 능력의 특성 상, 수소이온 전도도에서도 고분자 주쇄의 길이와 큰 상관관계를 보이지는 않았다. 이러한 결과는 특히 바인더용 이오노머 제조에 대한 중요한 정보를 제공한다. 일반적으로 바인더용 이오노머의 경우 고분자 전해질막 소재를 저분자량으로 합성하여 사용하게 되는데, 이때 주쇄/술폰산기의 움직임이 향상되므로 촉매층을 잘 둘러싸는 역할을 할 수 있는 반면에, 수소이온 전달 능력 자체에 있어서는 특별한 변화가 없을 것을 예상할 수 있다. 결론적으로, 바인더용 이오노머 제조시에는 수소이온 전달 성능보다는 물성에 좀 더 초점을 맞추어 분자량 및 구조 설계가 필요할 것이다.

• 한국자기공명학회논문지
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• 제20권2호
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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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• 제14권2호
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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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• 제21권4호
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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.

• 한국광학회지
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• 제13권4호
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• pp.356-362
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• 2002

비선형광학(NLO) 곁가지형 고분자계 N-(4-nitrophenul)-(L)-prolinol-poly (p-phenylene terephthalates)로 제작된 박막의 분자 배향거동을 제2 고조파발생(SHG)의 비선형광응답을 사용하여 연구하였다. 새로운 펄스 corona 배향 방법으로 NLO 발색단과 고분자 줄기를 비중심대칭 구조로 배향시켜 SHG 신호를 발생시켰다. 유리전이온도 70$^{\circ}C$를 중심으로 25$^{\circ}C$에서 80$^{\circ}C$까지 온도영역에서 반복율을 0.5 ㎑에서 10 ㎑까지 변화시키면서 인가한 펄스 고압으로 corona 배향한 결과로 곁가지 발색단과 고분자 주사슬이 스스로 재 정렬하여 형성한 구역구조를 원자간력 현미경(AFM)으로 관측하였다. 펄스 corona 전압 인가로 NLO 발색단 배향도가 증가되고, 동시에 고분자박막의 가시적손상을 획기적으로 줄이면서 SHG 신호가 증대되었으며 배향 후 이완거동도 개선되었다. 이 새로운 펄스 corona 배향 실험으로 NLO 발색단 및 고분자 주사슬이 배향과정에서 비등방으로 재배열하는 현상을 in situ로 입증할 수 있었다.