• Journal of Electrochemical Science and Technology
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• v.10 no.1
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• pp.61-68
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• 2019

Well aligned $SnO_2$-doped ZnO nanorods were prepared by single step or 2-step electrochemical depositions in a mixture solution of zinc nitrate hexahydrate, ammonium hydroxide solution and 0.1 M tin chloride pentahydrate. The morphologies of electrochemically deposited $SnO_2$-doped ZnO were transformed from plain (or network) structures at low reduction potential to needles on hills at high reduction potential. Well aligned ZnO was prepared at intermediate potential ranges. Reduction reagent and a high concentration of Zn precursor were required to fabricate $SnO_2$ doped ZnO nanorods. When compared to results obtained by single step electrochemical deposition, 2-step electrochemical deposition produced a much higher density of nanorods, which was ascribed to less potential being required for nucleation of nanorods by the second-step electrochemical deposition because the surface was activated in the first-step. Mechanisms of $SnO_2$ doped ZnO nanorods prepared at single step or 2-step was described in terms of applied potential ranges and mass-/charge- limited transfer.

• Journal of Korea Multimedia Society
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• v.15 no.6
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• pp.794-804
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• 2012

For the geometric computations on the protein molecules, the proximity queries, such as computing the minimum distance from an arbitrary point to the molecule or detecting the collision between a point and the molecule, are essential. For the proximity queries, the efficiency of the computation time can be different according to the data structure used for the molecule. In this paper, we present the data structures and algorithms for applying proximity queries to a molecule with GPU acceleration. We present two data structures, a voxel map and a sphere tree, where the molecule is represented as a set of spheres, and corresponding algorithms. Moreover, we show that the performance of presented data structures are improved from 3 to 633 times compared to the previous data structure for the molecules containing 1,000~15,000 atoms.

• Journal of Microbiology and Biotechnology
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• v.9 no.6
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• pp.695-703
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• 1999

We have studied the stereospecificities of various pyridoxal 5'-phosphate (PLP) dependent enzymes for the hydrogen transfer between the C-4' of a bound coenzyme and the C-2 of a substrate in the transamination catalyzed by the enzymes. Stereospecificities reflect the structures of enzyme active-sites, in particular the geometrical relationship between the coenzyme-substrate Schiff base and the active site base participating in an $\alpha$-hydrogen abstraction. The PLP enzymes studied so far catalyze only a si-face specific (pro-S) hydrogen transfer. This stereochemical finding suggests that the PLP enzymes have the same topological active-site structures, and that the PLP enzymes have evolved divergently from a common ancestral protein. However, we found that o-amino acid aminotransferase, branched chain L-amino acid aminotransferase, and 4-amino-4-deoxychorismate lyase, which have significant sequence homology with one another, catalyze a re-face specific (pro-R) hydrogen transfer. We also showed that PLP-dependent amino acid racemases, which have no sequence homology with any aminotransferases, catalyze a non-stereospecific hydrogen transfer: the hydrogen transfer occurs on both faces of the planar intermediate. Crystallographical studies have shown that the catalytic base is situated on the re-face of the C-4' of the bound coenzyme in o-amino acid aminotransferase and branched chain L-amino acid aminotransferase, whereas the catalytic base is situated on the si-face in other aminotransferases (such as L-aspartate aminotransferase) catalyzing the si-face hydrogen transfer. Thus, we have clarified the stereospecificities of PLP enzymes in relation with the primary structures and three-dimensional structures of the enzymes. The characteristic stereospecificities of these enzymes for the hydrogen transfer suggest the convergent evolution of PLP enzymes.

• Korean Journal of Materials Research
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• v.17 no.5
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• pp.250-255
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• 2007

The alloying effects on the electronic structures of Zinc are investigated using the relativistic $DV-X{\alpha}molecular$ orbital method in order to obtain useful information for alloy design. A new parameter which is the d obital energy level(Md) and the bonder order(Bo) of alloying elements in Zinc was introduced and used for prediction of the mechanical properties. The Md correlated with the atomic radius and the electronegativity of elements. The Bo is a measure of the strength of the covalent bond between M and X atoms. First-principles calculations of electronic structures were performed with a series of models composed of a MZn18 cluster and the electronic states were calculated by the discrete variational- $X{\alpha}method$ by using the program code SCAT. The central Zinc atom(M) in the cluster was replaced by various alloying elements. In this study energy level structures of pure Zinc and alloyed Zinc were calculated. From calculated results of energy level structures in MZn18 cluster, We found Md and Bo values for various elements of Zn. In this work, Md and Bo values correlated to the tensile strength for the Zn. These results will give some guide to design of zinc based alloys for high temperature applications and it is possible the excellent alloys design.

• Molecules and Cells
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• v.37 no.10
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• pp.713-718
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• 2014

Alteration in chromosome numbers and structures instigate and foster massive genetic instability. As Boveri has seen a hundred years ago (Boveri, 1914; 2008), aneuploidy is hall-mark of many cancers. However, whether aneuploidy is the cause or the result of cancer is still at debate. The molecular mechanism behind aneuploidy includes the chromosome mis-segregation in mitosis by the compromise of spindle assembly checkpoint (SAC). SAC is an elaborate network of proteins, which monitor that all chromosomes are bipolarly attached with the spindles. Therefore, the weakening of the SAC is the major reason for chromosome number instability, while complete compromise of SAC results in detrimental death, exemplified in natural abortion in embryonic stage. Here, I will review on the recent progress on the understanding of chromosome missegregation and cancer, based on the comparison of different mouse models of BubR1, the core component of SAC.

• Proceedings of the Korean Society of Dyers and Finishers Conference
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• 2008.04a
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• pp.80-82
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• 2008

The distributions of 3 disperse dyes with different molecular structures among polyurethane (PU) and polyester (PET) in dyeing PET-PU blend and which dye structure contaminated less PU portion were studied. The amounts of dyes left substrates after reduction clearing and washing were measured to prove which dye structure had an effect on improving washing fastness. Disperse dye with high molecular weight showed similar distribution onto PU and polyester by dying both substrates with similar rate and less contamination to polyurethane while other dyes distributed to PU faster than to PET had.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.403.2-403.2
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• 2016

Porous materials play a significant role in energy storage and conversion applications such as catalyst support for polymer electrolyte membrane fuel cell. In particular, hierarchical porous materials with both micropores (poresize, ${\delta}$ < 2 nm) and regularly arranged mesopores (2 nm < ${\delta}$ < 50 nm) are known to greatly enhance the efficiency of catalytic reactions by providing enormous surface area as well as fast mass transport channels for both reactants and products from/to active sites. Although it is generally agreed that the microscopic structure of the porous materials directly affects the performance of these catalytic reactions, neither detailed mechanisms nor fundamental understanding are available at hand. In this study, we propose an atomistic model of hierarchical nanostructured porous carbons (HNPCs) in molecular dynamics simulations. By performing a systematic study, we found that structural features of the HNPC can be independently altered by tuning specific synthesis parameters, while remaining other structures unchanged. In addition, we show some structure-property relations including mechanical and gas transport properties.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.785-791
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• 2003

We have studied the folding mechanism of β-hairpins from proteins of 1GB1, 3AIT and 1A2P by unfolding simulations at high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the three β-hairpin structures follow different mechanism of folding. The results of unfolding simulations showed that the positions of the hydrophobic core residues influence the folding dynamics. We discussed the characteristics of different mechanisms of β-hairpin folding based on the hydrogen-bond-centric and the hydrophobic-centric models.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1163-1168
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• 2003

The structures of molecular species of galactolipids, such as monogalactosyl diacylglycerol (MGDG) and digalactosyl diacylglycerol (DGDG), isolated from wheat flour have been investigated using negative-ion electrospray ionization (ESI) mass spectrometry interfaced with high performance liquid chromatography (HPLC). According to the result of HPLC analysis, MGDG and DGDG were found to consist of mixtures of five and four molecular species, respectively. The galactolipids have been also analyzed to determine their fatty acid compositions, using HPLC/ESI-MS combined with in-source (or cone voltage) fragmentation. HPLC/ ESI-MS is very useful for one-step analysis of mixtures of galactolipids with a small sample quantity. Especially, the carboxylate anions produced in in-source fragmentations of the negative-ion of each component separated by HPLC provide valuable information on the composition of its fatty acyl chains.

• Applied Biological Chemistry
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• v.41 no.8
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• pp.563-567
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• 1998

Computer aided molecular modeling can help to predict the three dimensional structure of the polypeptide without the sample. The study on soybean Bowman-Birk protease inhibitor (SBI) is valuable, because it has been recently known that SBI possesses anticarcinogenic activities and immune-stimulating properties. SBI has several isoinhibitors, whose isolation and characterization were reported in 1990. Among these, DII inhibits trypsin only. The different inhibitory specificities cannot be explained only by their different primary sequences, but is possible with further assistance by the study on their different three dimensional structures. The study on the three dimensional structure of DII using homology method is reported in this paper.