• 한국생물정보학회:학술대회논문집
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• 한국생물정보시스템생물학회 2005년도 BIOINFO 2005
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• pp.305-310
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• 2005

Internal motion of the protein has been described in many papers with C$_{\alpha}$ correlation coefficients to find motional correlation and functional characteristics. To describe the secondary structural motion and stability in protein, we have studied molecular dynamics (MD) simulations on FADD Death Domain and FADD Death Effector Domain which have a similar structure but have different functional characteristics. After 10ns MD simulations, the inter-helical motional correlations and the hydrogen bond ratios were compared between the two domains. From these data we could distinctly compare the internal motions of them and could explain the differences in experimental thermodynamic melting behaviors at molecular level.

• 공업화학
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• 제32권5호
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• pp.504-508
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• 2021

본 연구에서는 게스트 분자(guest molecule)의 특성이 고분자/베타-사이클로덱스트린(beta-cyclodextrin) 포접화합물(inclusion compound)로 이루어진 고분자 필름의 구조 및 물성에 미치는 영향에 대해서 고찰하고자 한다. 본 연구에서 사용된 게스트 분자는 미백 효과를 지니는 것으로 알려진 3가지로 하이드로퀴논(hydroquinone, HQ), 알부틴(arbutin, AB), 그리고 트랜액사믹 애시드(tranexamic acid, TA)이다. 먼저, 베타-사이클로덱스트린과 게스트 분자 간의 포접화합물의 성공적인 형성과 이를 포함하는 고분자 필름의 제조여부를 라만(Raman) 분광학으로 확인하였다. 포접화합물을 포함하는 고분자 필름의 구조 및 물성은 엑스선 회절법(X-ray diffraction)과 주사열용량법 및 열중량추적법 같은 열분석법으로 고찰하였다. 그 결과, 트랜액사믹 애시드의 영향이 다른 분자의 영향과 비교하여 상당히 상이하였음을 관찰할 수 있었다. 이러한 경향은 간단한 분자 시뮬레이션 기법으로 재검증하였다. 본 연구는 포접화합물을 형성하는 게스트 분자들의 상이한 영향에 대한 체계적인 접근을 통한 실험적 검증의 사례로 향후 관련 연구에 중요한 정보를 제공할 것으로 기대된다.

• Journal of Plant Biotechnology
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• 제1권1호
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• pp.13-19
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• 1999

The visco-elastic properties of gluten are major determinants of the processing properties of doughs. These visco-elastic properties are strongly influenced by the ratio of monomeric and polymeric proteins and the size distribution of the polymeric proteins, which make up the gluten fraction of the dough. Recent studies have revealed that other features, such as the number of the cysteine residues of the HMW-GS, also play an important role in determining the functional characteristics. To modify the processing properties at molecular level, the relationship between the structure of molecules and dough properties has to be understood. In order to explore the relationships between individual proteins and dough properties, we have developed procedures for incorporating bacterially expressed proteins into doughs, and measuring their functional properties in small-scale equipment. A major problem in investigating the structure/function relationships of individual seed storage proteins is to obtain sufficient amounts of pure polypeptides from the complex families of proteins expressed in the endosperm. Therefore, we have established a simplified model system in which we produce specific protein genes through bacterial expression and test their functional properties in smallscale apparatus after incorporation into base flour. An S poor protein gene has been chosen as a template gene. This template gene has been modified using standard recombinant DNA techniques in order to test the effects of varying the number and position of cysteine residues, and the size of the protein. Doughs have been mixed in small scale apparatus and characterized with respect to their polymeric composition and their functional properties, including dough mixing, extensibility and small scale bating. We conclude that dough characteristics can be manipulated in a predictable manner by altering the cysteine residues and the size of high molecular weight glutenins.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.27-27
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• 2011

For the design of real applicable molecular devices, current-voltage properties through molecular nanostructures such as metal-molecule-metal junctions (molecular junctions) have been studied extensively. In thiolate monolayers on the gold electrode, the chemical bonding of sulfur to gold and the van der Waals interactions between the alkyl chains of neighboring molecules are important factors in the formation of well-defined monolayers and in the control of the electron transport rate. Charge transport through the molecular junctions depends significantly on the energy levels of molecules relative to the Fermi levels of the contacts and the electronic structure of the molecule. It is important to understand the interfacial electron transport in accordance with the increased film thickness of alkyl chains that are known as an insulating layer, but are required for molecular device fabrication. Thiol-tethered RuII terpyridine complexes were synthesized for a voltage-driven molecular switch and used to understand the switch-on mechanism of the molecular switches of single metal complexes in the solid-state molecular junction in a vacuum. Electrochemical voltammetry and current-voltage (I-V) characteristics are measured to elucidate electron transport processes in the bistable conducting states of single molecular junctions of a molecular switch, Ru(II) terpyridine complexes. (1) On the basis of the Ru-centered electrochemical reaction data, the electron transport rate increases in the mixed self-assembled monolayer (SAM) of Ru(II) terpyridine complexes, indicating strong electronic coupling between the redox center and the substrate, along the molecules. (2) In a low-conducting state before switch-on, I-V characteristics are fitted to a direct tunneling model, and the estimated tunneling decay constant across the Ru(II) terpyridine complex is found to be smaller than that of alkanethiol. (3) The threshold voltages for the switch-on from low- to high-conducting states are identical, corresponding to the electron affinity of the molecules. (4) A high-conducting state after switch-on remains in the reverse voltage sweep, and a linear relationship of the current to the voltage is obtained. These results reveal electron transport paths via the redox centers of the Ru(II) terpyridine complexes, a molecular switch.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2004년도 Asia Display / IMID 04
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• pp.91-94
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• 2004

We report on the opto-electronic properties of red, green, and blue poly (fluorene) co-polymer light-emitting devices (PLEDs) fabricated on a flexible plastic substrate. The plastic substrate used has a multi-layer structure with water vapor and oxygen transmission rates of less than $10^{-5}$ g/$cm^2$-day-atm and $10^{-7}$ cc/$cm^2$-day-atm, respectively. We obtained a wide range of color gamut and a maximum emission efficiency of 0.7, 10, and 1.7 cd/A for red, green, and blue PLEDs, respectively. Finally, a simple equivalent circuit model is proposed to simulate PLED current density-voltage characteristics.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회A
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• pp.343-348
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• 2007

Molecular dynamics study of thermal NIL (Nano Imprint Lithography) process is performed to examine stamp-resist interactions. A layered structure consists of Ni stamp, poly-(methylmethacrylate) thin film resist and Si substrate was constructed for isothermal ensemble simulations. Imposing confined periodicity to the layered unit-cell, sequential movement of stamp followed by NVT simulation was implemented in accordance with the real NIL process. Both vdW and electrostatic potentials were considered in all non-bond interactions and resultant interaction energy between stamp and PMMA resist was monitored during stamping and releasing procedures. As a result, the stamp-resist interaction energy shows repulsive and adhesive characteristics in indentation and release respectively and irregular atomic concentration near the patterned layer were observed. Also, the spring back and rearrangement of PMMA molecules were analyzed in releasing process.

• Ocean and Polar Research
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• 제25권4호
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• pp.617-623
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• 2003

Organisms living in the Arctic and Antarctic regions are exposed to strong constraints, of which temperature is a driving factor. Evolution has led to special adaptations, some with important implications at the biochemical, physiological, and molecular levels. The northern and southern polar oceans have very different characteristics. Tectonic and oceanographic events have played a key role in delimiting the two polar ecosystems and influencing evolution. Antarctica has been isolated and cold longer than the Arctic; its ice sheet developed at least 10 million years earlier. As an intermediate system, the Arctic is a connection between the more extreme, simpler Antarctic system and the very complex temperate and tropical systems. By studying the molecular bases of cold adaptation in polar fish, and taking advantage of the information available on hemoglobin structure and function, we analysed the evolutionary history of the ${\alpha}\;and\;{\beta}globins$ of Antarctic and Arctic hemoglobin using the molecular clock hypothesis as a basis for reconstructing the phylogenetic relationships among species.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2003년도 추계학술대회
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• pp.228-232
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• 2003

It has recently been shown that the instability of thin film of a nanoscale can be used in the processes of building nano-size structures, which have potential practical importance in nanotechnology. Molecular dynamics simulation is conducted to probe the thin fluid film of a nano-size and its dynamic behavior during destabilization and structure formation. Non-continuum characteristics are shown in the properties like pressure tensor, viscosity, and thermal conductivity. The thermocapillary force induces a slow growth of long waves in the scale considered. A long-range interaction with the solid wall induces vertical structures, whose formation time and space between neighbors are proportional to the strength of the interaction.

• Bulletin of the Korean Chemical Society
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• 제31권1호
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• pp.100-103
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• 2010

In this study, NO reduction behaviors of copper-loaded mesoporous molecular sieves (Cu/MCM-41) have been investigated. The Cu loading on MCM-41 surfaces was accomplished by a chemical reduction method with different Cu contents (5, 10, 20, and 40%). $N_2/77$ K adsorption isotherm characteristics, including the specific surface area and pore volume, were studied by BET's equation. NO reduction behaviors were confirmed by a gas chromatography. From the experimental results, the Cu loading amount on MCM-41 led to the increase of NO reduction efficiency in spite of decreasing the specific surface area of catalysts. This result indicates that highly ordered porous structure in the MCM-41 and the presence of active metal particles lead the synergistical NO reduction reactions due to the increase in adsorption energy of MCM-41 surfaces by the Cu particles.

• 한국자기공명학회논문지
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• 제20권3호
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• pp.95-101
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• 2016

Apolipoprotein B-100 (Apo-B100) is a major component of low density lipoprotein (LDL). Apo B-100 protein has 4,536 amino acid sequence and these amino acids are classified into peptide groups A to G with subsequent 20 amino acids (P1-P302). The peptide groups were act as immunoglobulin (Ig) antigens which oxidized via malondialdehyde (MDA). The mimetic peptide P1 (EEEMLENVSLVCPKDAT RFK) out of D-group peptides carrying the highest value of IgG antigens were selected for structural studies that may provide antigen specificity. Circular Dichroism (CD) spectra were measured for peptide secondary structure in the range of 190-250 nm. Experimental results show that P1 exhibit partial of ${\beta}-sheet$ and random coil structure. Homonuclear (COSY, TOCSY, NOESY) 2D-NMR experiments were carried out for NMR signal assignments and structure determination for P1. On the basis of these completely assigned NMR spectra and distance data, distance geometry (DG) and Molecular dynamics (MD) were carried out to determine the structures of P1. The proposed structure was selected by comparisons between experimental NOE spectra and back calculated 2D NOE results from determined structure showing acceptable agreement. The total Root-Mean-Square-Deviation (RMSD) value of P1 obtained upon superposition of all atoms was in the range $0.33{\AA}$. The solution state P1 has mixed structure of ${\beta}-sheet$ (Glu[1] to Cys[12]) and random coil (Pro[13] to Lys[20]). These NMR results are well consistent with secondary structure from experimental results of circular dichroism. Structural studies based on NMR may contribute to the studies of atherosclerosis and observed conformational characteristics of apo B-100 in LDL using monoclonal antibodies.