• Journal of the Korean Applied Science and Technology
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• v.34 no.4
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• pp.857-865
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• 2017

This study was conducted to analyze and characterize the properties of polyethylene wax polymerized and polymerized using various metallocene catalysts based on Indene and Cyclopentadien, which are different from Ziegler-Natta catalysts used in polyethylene polymerizatio n. The polymerization of polyethylene wax was carried out under various conditions by adjusting the polymerization temperature and the ratio of hydrogen gas used as a chain transfer agent and ethylene gas to metallocene catalysts containing ligands of different structures. The molecular weight and molecular weight distribution, The catalyst yields were compared and analyzed. As a result, the structure of a metallocene catalyst suitable for having a low molecular weight and a narrow molecular weight distribution was proposed and the ideal polyethylene wax could be polymerized.

• Polymer(Korea)
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• v.35 no.6
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• pp.513-519
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• 2011

Molecular simulations via the molecular dynamics method have been carried out to investigate the dynamic collision properties of penetrable-sphere model fluids. The collision frequencies, the mean free paths, the angle distributions of the hard-type reflection and the soft-type penetration, and the effective packing fractions are computed over a wide range of the packing fraction ${\phi}$ and the repulsive energy ${\varepsilon}^*$. The soft-type collisions are dominated for lower repulsive energy systems, while the hardtype collisions for higher repulsive energy systems. Very interestingly, the ratio of the soft-type (or, the hard-type) collision frequency to the total collision frequency is directly related with the Boltzmann factor of acceptance (or rejection) probabilities in the canonical ensemble Monte Carlo calculations. Such dynamic collision properties are shown to be restricted for highly repulsive and dense systems of ${\varepsilon}^*{\geqq}3.0 $and ${\phi}{\geqq}0.7$, indicating the cluster forming structures in the penetrable-sphere model.

• Journal of the Korean Magnetic Resonance Society
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• v.24 no.4
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• pp.136-142
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• 2020

Apolipoprotein B-100 (apo B-100), the main protein component that makes up LDL (Low density lipoprotein), consists of 4,536 amino acids and serves to combine with the LDL receptor. The oxidized LDL peptides by malondialdehyde (MDA) or acetylation in vivo were act as immunoglobulin (Ig) antigens and peptide groups were classified into 7 peptide groups with subsequent 20 amino acids (P1-P302). The biomimetic peptide P99 (KGTYG LSCQR DPNTG RLNGE) out of B-group peptides carrying the highest value of IgM 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 190-260 nm. Experimental results show that P99 has pseudo α-helice and random coil structure. Homonuclear (COSY, TOCSY, NOESY) 2D-NMR experiments were carried out for NMR signal assignments and structure determination for P99. On the basis of these completely assigned NMR spectra and proton distance information, distance geometry (DG) and molecular dynamic (MD) were carried out to determine the structures of P99. 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 P99 obtained upon superposition of all atoms were in the set range. The solution state P99 has mixed structure of pseudo α-helix and β-turn(Gln[9] to Thr[13]). These NMR results are well consistent with secondary structure from experimental results of circular dichroism. Structural studies based on NMR may contribute to the prevent oxidation studies of atherosclerosis and observed conformational characteristics of apo B-100 in LDL using monoclonal antibodies.

• Journal of Environmental Health Sciences
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• v.50 no.2
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• pp.113-124
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• 2024

Background: The increasing need to minimize animal testing has sparked interest in alternative methods with more humane, cost-effective, and time-saving attributes. In particular, in silico-based computational toxicology is gaining prominence. Adverse outcome pathway (AOP) is a biological map depicting toxicological mechanisms, composed of molecular initiating events (MIEs), key events (KEs), and adverse outcomes (AOs). To understand toxicological mechanisms, predictive models are essential for AOP components in computational toxicology, including molecular structures. Objectives: This study reviewed the literature and investigated previous research cases related to AOP and in silico methodologies. We describe the results obtained from the analysis, including predictive techniques and approaches that can be used for future in silico-based alternative methods to animal testing using AOP. Methods: We analyzed in silico methods and databases used in the literature to identify trends in research on in silico prediction models. Results: We reviewed 26 studies related to AOP and in silico methodologies. The ToxCast/Tox21 database was commonly used for toxicity studies, and MIE was the most frequently used predictive factor among the AOP components. Machine learning was most widely used among prediction techniques, and various in silico methods, such as deep learning, molecular docking, and molecular dynamics, were also utilized. Conclusions: We analyzed the current research trends regarding in silico-based alternative methods for animal testing using AOPs. Developing predictive techniques that reflect toxicological mechanisms will be essential to replace animal testing with in silico methods. In the future, since the applicability of various predictive techniques is increasing, it will be necessary to continue monitoring the trend of predictive techniques and in silico-based approaches.

• Journal of Photoscience
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• v.9 no.2
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• pp.66-69
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• 2002

Zinc chlorin 1 possessing tertiary 3$^1$_hydroxy and 13$^1$-oxo groups was synthesized as a model for the antenna chlorophylls of photosynthetic green bacteria. Self-aggregation of 1 in nonpolar organic solvents was examined and compared to 2 and 3 possessing a secondary and primary 3$^1$_hydroxy group, respectively. Zinc chlorin 1 self-aggregated in I％(v/v) CH$_2$Cl$_2$-hexane to form oligomers and showed a red-shifted Qy maximum at 704 nm compared to the monomer (648 nm in CH$_2$CI2$_2$). This red-shift is larger than that of 3$^1$S-2 (648 to 697 nm) and comparable to that of3$^1$R-2 (648 to 705 nm), but smaller than that of 1 (648 to 740 nm), indicating that while a single 3$^1$-methyl group (primary to secondary OH) suppressed tight and/or extended aggregation, the additional 3$^1$-methyl group (secondary to tertiary OH) did not further suppress aggregation. The relative stability of the aggregates was in the order 3> 3$^1$R-2∼ 1 > 3$^1$S-2 as determined by visible spectral analyses. Molecular modeling calculations on oligomers of zinc chlorins 1, 3$^1$ R-2 and 3 gave similar well-ordered energy-minimized structures, while 3 stacked more tightly than 3$^1$ R- 2 and 1. In contrast, 3$^1$S-2 gave a relatively disordered (twisted) structure. The calculated oligomeric structures could explain the visible spectral data of 1-3 in nonpolar organic solvents. Moreover, self- aggregation of synthetic zinc 13$^1$_oxo-hlorins 4-6 possessing a 2-hydroxyethyl, 3-hydroxypropyl and 3- hydroxy-I-propenyl group at the 3-position in nonpolar organic solvents was discussed.

• ALGAE
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• v.19 no.3
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• pp.161-174
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• 2004

Phonological, morphological and molecular characteristics of Spatoglossum pacificum Yendo are examined. S. pacificum has an annual life cycle composed of saprophytes with apparent absence of male and female gametophytes in Korea. The seasonal growth of this species explains that the annual growth is closely related to the monthly variation of water temperature. S. pacificum has protruding reproductive structures above the outmost cortical layer. Although this observation is restricted to several species, reproductive structures on the thallus can make S. pacificurn distinguishable from S. crassum and S. lacturn. The morphogenesis of a midrib at the base of S. pacificum in this study is the same as those of Dictyopteris but different from those of S. crassum and S. lacturn, suggesting that S. pacificum is closely related to Dictyopteris. In the comparison of plastid gene sequences among species of Spatoglossum and Dictyopteris, S. pacificum is more similar to D. divaricata and D. undulate than those of S. crassum in rbcL, rbcS, psbA and psaA. This result is congruent with the anatomical characteristic of a midrib at the base of the thallus and the protrusion of reproductive organs on the thallus. The phylogenetic relationship based on these plastid genes also shows that S. pacifism is included in Dictyotpteris Glade and separated from S. crassum. We propose the new combination of Dictyopteris pacifica (Yendo) I.K. Hwang, H.S. Kim et W.J. Lee, comb. nov. based on the differences of anatomical characteristics of the midrib, the existence of reproductive organs on thallus and the molecular analyses.

• Smart Structures and Systems
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• v.22 no.5
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• pp.561-574
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• 2018

In this paper, for efficiently reducing the computational cost of the model updating during the optimization process of damage detection, the structural response is evaluated using properly trained surrogate model. Furthermore, in practice uncertainties in the FE model parameters and modelling errors are inevitable. Hence, an efficient approach based on Monte Carlo simulation is proposed to take into account the effect of uncertainties in developing a surrogate model. The probability of damage existence (PDE) is calculated based on the probability density function of the existence of undamaged and damaged states. The current work builds a framework for Probability Based Damage Detection (PBDD) of structures based on the best combination of metaheuristic optimization algorithm and surrogate models. To reach this goal, three popular metamodeling techniques including Cascade Feed Forward Neural Network (CFNN), Least Square Support Vector Machines (LS-SVMs) and Kriging are constructed, trained and tested in order to inspect features and faults of each algorithm. Furthermore, three wellknown optimization algorithms including Ideal Gas Molecular Movement (IGMM), Particle Swarm Optimization (PSO) and Bat Algorithm (BA) are utilized and the comparative results are presented accordingly. Furthermore, efficient schemes are implemented on these algorithms to improve their performance in handling problems with a large number of variables. By considering various indices for measuring the accuracy and computational time of PBDD process, the results indicate that combination of LS-SVM surrogate model by IGMM optimization algorithm have better performance in predicting the of damage compared with other methods.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.19 no.7
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• pp.605-610
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• 2006

We have investigated $Al_{0.25}Ga_{0.75}As/In_{0.2}Ga_{0.8}As$ structures for pseudomorphic high electron mobility transistor(pHEMT), which were grown by molecular beam epitaxy(MBE) and consequently annealed by rapid thermal anneal(RTA), using Hall measurement, photoluminescence, and transmission electron microscopy (TEM). According to intensity and full-width at half maximum maintained stable at the same energy level, the quantized energy level in $Al_{0.25}Ga_{0.75}As/In_{0.2}Ga_{0.8}As$ quantum wells was independent of the RTA conditions. However, the Hall mobility was decreased from $6,326cm^2/V.s\;to\;2,790cm^2/V.s\;and\;2,078cm^2/V.s$ after heat treatment respectively at $500^{\circ}C\;and\;600^{\circ}C$. The heat treatment which is indispensable during the fabrication procedure would cause catastrophic degradation in electrical transport properties. TEM observation revealed atomically non-uniform interfaces, but no dislocations were generated or propagated. From theoretical consideration about the mobility changes owing to inter-diffusion, the degraded mobility could be directly correlated to the interface scattering as long as samples were annealed below $600^{\circ}C$ lot 1 min.

• Journal of Radiation Protection and Research
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• v.34 no.1
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• pp.9-14
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• 2009

High density polyethylene (HDPE) is degraded due to a radiation-induced oxidation when it is used as a neutron moderator in a neutron counter for a nuclear material accounting of spent fuels. The HDPE exposed to the gamma-ray emitted from the fission products in a spent nuclear fuel results in a radiation-induced degradation which changes its original molecular structure to others. So a neutron moderating power variation of HDPE, irradiated by a gamma radiation, was investigated in this work. Five HDPE moderator structures were exposed to the gamma radiation emitted from a $^{60}Co$ source to a level of $10^5-10^9$ rad to compare their post-irradiation properties. As a result of the neutron measurement test with 5 irradiated HDPE structures and a neutron measuring system, it was confirmed that the neutron moderating power for the $10^5$ rad irradiated HDPE moderator revealed the largest decrease when the un-irradiated pure one was used as a reference. It implies that a neutron moderating power variation of HDPE is not directly proportional to the integrated gamma dose rate. To clarify the cause of these changes, some techniques such as a FTIR, an element analysis and a densitometry were employed. As a result of these analyses, it was confirmed that the molecular structure of the gamma irradiated HDPEs had partially changed to others, and the contents of hydrogen and oxygen had varied during the process of a radiation-induced degradation. The mechanism of these changes cannot be explained in detail at present, and thus need further study.

• Natural Product Sciences
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• v.14 no.3
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• pp.161-166
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• 2008

A mixture of sixteen cerebrosides, which comprised four cerebroside molecular species (PL-1 ${\sim}$ PL-4) was separated from the roots of Paeonia lactiflora. The structures of cerebrosides were characterized as $1-O-{\beta}$-D-glucopyranosides of phytosphingosines, which comprised a common long-chain base, (2S,3S,4R,8E/Z)-2-amino-8-octadecene-1,3,4-triol with eight fatty acids or 2-hydroxy fatty acids of varying chain lengths ($C_{16}$, $C_{18}$, $C_{20-26}$) linked to the amino group. Aralia cerebroside and its 8Z isomer (PL-1), $1-O-{\beta}$-D-glucopyranosyl-(2S,3S, 4R,8E/Z)-2-[(2'R)-2'-hydroxytetracosanoylamino]-8-octadecene-1,3,4-triol (PL-2), $1-O-{\beta}$-D-glucopyranosyl-(2S,3S,4R, 8E/Z)-2-[(2'R)-2'-hydroxydocosanoylamino]-8-octadecene-1,3,4-triol (PL-3), and $1-O-{\beta}$-D-glucopyranosyl-(2S,3S,4R, 8E/Z)-2-[(2'R)-2'-hydroxytricosanoylamino]-8-octadecene-1,3,4-triol (PL-4) were identified as major components of these cerebroside molecular species. All the major cerebrosides were shown to be a mixture of geometrical isomers (8E and 8Z) of phytosphingosine-type glucocerebrosides possessing 2R-hydroxy fatty acids. In addition, three ${\beta}-sitosterol$ derivatives and adenosine were also separated. The structures of these isolates have been determined on the basis of chemical and spectroscopic evidence.