• Proceedings of the IEEK Conference
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• 2000.06b
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• pp.103-106
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• 2000

The electronic properties of carbon nanotube are currently the focus of considerable interest. In this paper, the electronic properties of finite length effect in carbon nanotube for cabon nanoscale device is presented. To calculate the electronic properties of carbon nanotube, Empirical potential method (Brenner' hydrocarbon potential) for carbon and Tight binding molecular dynamic (TBMD) simulation are used. As a result of study, we have known that the value of the band gap decreases with increasing the length of the tube. The energy band gap of (6, 6) armchair carbon nanotube have the ranges between 0.3 eV and 2.5 eV. Also, our results were compared with the results of the other computational techniques. As that result, our results are very well united.

• Journal of the Korean Chemical Society
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• v.59 no.5
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• pp.429-433
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• 2015

The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4NDCN_xNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CN_xNT. The (Sc/4ND)₁₀-CN_xNT can store up to 50H₂ molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H₂ to add one H₂ molecule, which assures reversible storage of H₂ molecules under ambient conditions.

• YAKHAK HOEJI
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• v.33 no.2
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• pp.87-100
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• 1989

Salicylic acids as anti-inflammatory agents were analyzed by ab initio, quantum chemical methods to study the possible modes of binding to the receptor. As the result of multiple regression analysis of reactivity indices and interpretation of normalized frontier orbital charges of drugs, potency seems to be related to energy of HOMO and LUMO at the 5 position of benzene ring, and in the 5-phenyl substituted case, the para position of substituting ring is important. The binding occurs first at the positive site of its receptor. The charge density exhibited by the frontier orbitals suggests that charge moves from receptor site to carboxyl group. The electrostatic orientation effect makes an important contribution to the binding of the active molecules to their receptors. Also the electrostatic potential model may be able to rationalize the source of activity or inactivity of the drugs under investigation.

• Transactions on Electrical and Electronic Materials
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• v.3 no.1
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• pp.23-29
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• 2002

The electronic properties of Carbon Nanotube(CNT) are currently the focus of considerable interest. In this paper, the electronic properties of finite length effect in CNT for the carbon nano-scale device is presented. To Calculate the electronic properties of CNT, Empirical potential method (the extended Brenner potential for C-Si-H) for carbon and Tight Binding molecular dynamic (TBMD) simulation are used. As a result of study, we have known that the value of the band gap decreases with increasing the length of the tube. The energy band gap of (6,6) armchair CNT have the ranges between 0.3 eV and 2.5 eV. Also, our results are in agreements with the result of the other computational techniques.

• Bulletin of the Korean Chemical Society
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• v.2 no.1
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• pp.24-28
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• 1981

Theoretical studies of the sodium cation binding and the isotope hydration effects on the static model compound B-DNA have been qualitatively elucidated by using empirical potential energy functions. In the first place, the sodium cations bound to phosphate anions and their hydration scheme have been optimized and have given a reasonable agreement with other theoretical results and experimental studies. In the second stage, the isotope effect on the hydration through the substitution of $D_2O\;for\;H_2O$ has been carried out by the same procedure. The stabilization of B-DNA has been explained and compared in terms of the sodium cation binding to phosphate anions and its hydration in both cases of $H_2O\;and\;D_2O$.

• YAKHAK HOEJI
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• v.38 no.5
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• pp.608-613
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• 1994

We isolated two Cd-binding high molecular weight proteins from intraperitoneally cadmium injected rat liver. Molecular weight of Cd-BP(I) purified from Sephacryl S-100 and DEAE Sepharose column chromatography and Cd-BP(II) purified from DEAE Sepharose column chromatography and Sulphonyl Sepharose column chromatography was 33,000 and 18,400, respectively. Alcohol dehydrogenase and alkaline phosphatase acitivities were not detected from two purified proteins.

• Journal of the Korean Chemical Society
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• v.67 no.4
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• pp.226-235
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• 2023

Chikungunya fever has a high morbidity rate in humans and is caused by chikungunya virus. There are no treatments available until now for this particular viral disease. The present study was carried out by selecting 19 flavonoids, which are available naturally in fruits, vegetables, tea, red wine and medicinal plants. The molecular docking of selected 19 flavonoids was carried out against the Chikungunya virus capsid protein using the Autodock4.2 software. Binding affinity analysis based on the Intermolecular interactions such as Hydrogen bonding and hydrophobic interactions and drug-likeness properties for all the 19 flavonoids have been carried out and it is found that the top four molecules are Chrysin, Fisetin, Naringenin and Biochanin A as they fit to the chikungunya protein and have binding energy of -8.09, -8.01, -7.6, and 7.3 kcal/mol respectively. This result opens up the possibility of applying these compounds in the inhibition of chikungunya viral protein.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.802-804
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• 2003

The relative stabilities of weak binding clusters are sensitive to temperature due to the entropy effect. Thus, here we report significant changes in relative stabilities between two low-energy electron-water trimer structures and those between three low-energy electron-water pentamer structures, as the temperature increases. The trimer and pentamer show structural changes around 200 K.

• Applied Chemistry for Engineering
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• v.3 no.2
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• pp.240-246
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• 1992

The electronic structure of oxygen atom of cation-exchanged zeolite was investigated by utilizing X-ray photoelectron spectroscopy(XPS). The obtained $O_{1S}$ spectra of $Na^+-$, $Fe^{2+}-$ and $Fe^{3+}-$ exchanged zeolite X and Y were deconvoluted to demonstrate electronic binding energy of framework oxygens. There were 2-3 bands in each spectrum. The characteristics of separated band have been studied in terms of binding energy and relative area of $O_{1S}$ electron with respect to the exchanged cation. Those bands were assigned to the bridged oxygen in framework (band 1), cation bonded oxygen in cationic site (band 2) and oxygen in water coordinated to the cation (band 3) each other. The band 1 occupying the majority area of $O_{1S}$ spectrum was shifted to higher region on binding energy according to the decrease of Al content in zeolite.

• Journal of Integrative Natural Science
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• v.10 no.1
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• pp.1-6
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• 2017

Demand for a new anti-malarial drug has been dramatically increasing in the recent years. Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR) plays a vital role in fatty acid elongation process, which now emerged as a new important target for the development of anti-microbial and anti-parasitic molecules. In the present study, 19 compounds namely alginic acid, atropine, chlorogenic acid, chrotacumine A & B, coenzyme $Q_1$, 4-coumaric acid, curcumin, ellagic acid, embelin, 5-O-methyl embelin, eugenyl glucoside, glabridin, hyoscyamine, nordihydroguaiaretic acid, rohitukine, scopolamine, tlatlancuayin and ursolic acid were evaluated on their docking behaviour on P. falciparum enoyl-acyl carrier protein reductase (PfENR) using Auto dock 4.2. The docking studies and binding free energy calculations exhibited that glabridin gave the highest binding energy (-8.07 kcal/mol) and 4-coumaric acid in contrast showed the least binding energy (-4.83 kcal/mol). All ligands except alginic acid, ellagic acid, hyoscyamine and glabridin interacted with Gln409 amino acid residue. Interestingly four ligands namely coenzyme $Q_1$, 4-coumaric acid, embelin and 5-O-methyl embelin interacted with Gln409 amino acid residue present in both chains (A & B) of PfENR protein. Thus, the results of this present study exhibited the potential of these 19 ligands as P. falciparum enoyl-acyl carrier protein reductase (PfENR) inhibitory agents and also as anti-malarial agents.