• Applied Biological Chemistry
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• v.50 no.2
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• pp.127-131
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• 2007

The molecular design and holographic (H) quantitative structure-activity relationships (HQSARs) on the binding affinity constants between new 3-benzylidenemyosmine analogues and nicotin acetylcholine receptors (nAChRs) of American cockroach (Periplaneta. americana L.) were studied quantitatively. The optimized HQSAR model (IV-2) for the binding affinity constants was derived from fragment distinction of hydrogene atoms in fragment size, 5${\sim}$8 bin. The statistical results of the HQSAR model (IVI-2) exhibited the best predictability and fitness for the binding affinity constants based on the cross-validated value (q$^2$=0.507) and non cross-validated value (r$^2_{nev.}$=0.944). From the graphical analyses of atomic contribution maps, it was revealed that the binding affinity constants depends upon the anabaseine ring in molecule and the most active compounds were designed by optimized HQSAR model (VI-2).

• Applied Chemistry for Engineering
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• v.20 no.3
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• pp.346-350
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• 2009

Natural state materials contain a lot of available nutrient components. Among them, natural nutrient substances are utilized not only as the ingredient of functional foods but also as the excipients of functional cosmetics and pharmaceutic. Of these nutrient substances, solubility parameters of each components were calculated to choose the most suitable solvents for solutions. The solubility parameters for each components were composed of the dispersion contribution of the molecular attractive function, the polar contribution of the molecular attractive function and the contribution of the hydrogen bonding force. The chi parameters ($\chi_{12}$) were calculated with the information of the solubility parameter for the solute and solvent and were used as the criteria for the optimal solute-solvent pair. The optimal solvents were suggested with the numerical values of chi parameters for some amino acids.

• Journal of the Korean Society of Safety
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• v.6 no.3
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• pp.27-34
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• 1991

This paper is for the properties of the oxidation-proof of the partially discharged and of the molecular motion on chlorinated PE Film. this paper also shows the properties of the molecular motion of the ${\gamma}$ ray irradiated PE Film. 1 In the surface of the PE Film enforce chlorination, C-Cl be distributed up to 10 $\mu$m deep. 2. In according to the development of the chlorination, the measure of crystalization decreased and cross link occured. 3. Chlorination PE Film control the oxidation on ozone to occuratlon by partial discharge and it lost bonding chlorine. 4. in according to chlorination, ${\gamma}$ absorption in motion of CH2 main chain of PE drcreased by chlorine stbstitution.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.304-304
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• 2006

The possibility to develop optoelectronic devices with improved properties by controlling the degree of organization at the molecular level of organic materials has been driving the design of new ${\pi}-conjugated$ systems. In particular, the organization by self-assembling processes (${\tilde{\Box}}{\d{\Box}}}$ interactions, hydrogen bonding) of well-defined oligomeric systems such as disubstituted oligothiophene derivatives has been demonstrated as a promising approach to conjugated materials with a high degree of structural order of the constituent building blocks. The self-organization of conjugated building blocks in solution or on surfaces, leading to the construction of nanoscopic and mesoscopic architectures, represents a starting point for the construction of molecular electronics or even circuits, through surface patterning with nanometer-sized objects.

• Journal of the Korean Chemical Society
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• v.16 no.1
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• pp.18-24
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• 1972

Benzidine dihydrochloride crystallizes in the triclinic system. The space group is $P_1$. The unit cell dimensions are; a = 4.38${\pm}$0.01, b = 5.76${\pm}$0.01, c = 12.82${\pm}$0.02${\AA}$, $\alpha$ = 101.5${\pm}$0.2, $\beta$ = 99.5${\pm}$0.2, $\gamma$ = 99.5${\pm}$0.2$^{\circ}$; with one molecule per unit cell. The crystal structure has been solved by two dimensional Patterson and by trial and error methods, and refined by means of two dimensional differential synthesis. The bond distances are C-C(*) = 1.40${\pm}$0.02, C-C = 1.52${\pm}$0.02, C-N = 1.51${\pm}$0.03 and N-H${\cdot}{\cdot}{\cdot}$Cl = 3.21${\pm}$0.03${\AA}$. The structure consists of hydrogen bonded molecular layers, extending to the (100) plane, and the hydrogen bonding scheme is similar to that of p-phenylenediamine dihydrochloride. The adhesion between hydrogen bonded molecular layers is due to van der Waals forces.

• Natural Product Sciences
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• v.24 no.2
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• pp.88-92
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• 2018

The present study was undertaken to investigate the isolated compounds from the stem bark of Garcinia atroviridis as potential cholinesterase inhibitors and the ligand-enzyme interactions of selected bioactive compounds in silico. The in vitro cholinesterase results showed that quercetin (3) was the most active AChE inhibitor ($12.65{\pm}1.57{\mu}g/ml$) while garcinexanthone G (6) was the most active BChE inhibitor ($18.86{\pm}2.41{\mu}g/ml$). It is noteworthy to note that compound 6 was a selective inhibitor with the selectivity index of 11.82. Molecular insight from docking interaction further substantiate that orientation of compound 6 in the catalytic site which enhanced its binding affinity as compared to other xanthones. The nature of protein-ligand interactions of compound 6 is mainly hydrogen bonding, and the hydroxyl group of compound 6 at C-10 is vital in BChE inhibition activity. Therefore, compound 6 is a notable lead for further drug design and development of BChE selective inhibitor.

• Carbon letters
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• v.9 no.4
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• pp.289-293
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• 2008

Naphtha Cracking Bottom (NCB) oil was heat reformed at various reforming temperature and time, and the volatile extracts were characterized including yields, molecular weight distributions, and representative compounds. The yield of extract increased as the increase of reforming temperature ($360{\sim}420^{\circ}C)$ and time (1~4 hr). Molecular weight of the as-received NCB oil was under 200, and those of extracts were distributed in the range of 100-250, and far smaller than those of precursor pitches of 380-550. Naphtalene-based compounds were more than 70% in the as-received NCB oil, and most of them were isomers of compounds bonding functional groups, such as methyl ($CH_{3^-}$) and ethyl ($C_2H_{5^-}$). When the as-received NCB oil was reformed at $360^{\circ}C$ for 1 hr, the most prominent compound was 1,2-Butadien, 3-phenyl- (24.57%), while naphthalene became main component again as increasing the reforming temperature.

• Journal of Microbiology and Biotechnology
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• v.25 no.1
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• pp.44-49
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• 2015

Thermostable enzymes derived from Thermotoga maritima have attracted worldwide interest for their potential industrial applications. Structural analysis and docking studies were preformed on T. maritima β-glucosidase enzyme with cellobiose and pNP-linked substrates. The 3D structure of the thermostable β-glucosidase was downloaded from the Protein Data Bank database. Substrates were downloaded from the PubCehm database and were minimized using MOE software. Docking of BglA and substrates was carried out using MOE software. After analyzing docked enzyme/substrate complexes, it was found that Glu residues were mainly involved in the reaction, and other important residues such as Asn, Ser, Tyr, Trp, and His were involved in hydrogen bonding with pNP-linked substrates. By determining the substrate recognition pattern, a more suitable β-glucosidase enzyme could be developed, enhancing its industrial potential.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.15-15
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• 2011

Atom-thick graphene membrane and nano-sized graphene objects (NGOs) hold substantial potential for applications in future molecular-scale integrated electronics, transparent conducting membranes, nanocomposites, etc. To realize this potential, chemical properties of graphene need to be understood and diagnostic methods for various NGOs are also required. To meet these needs, chemical properties of graphene and optical diagnostics of graphene nanoribbons (GNRs) have been explored by Raman spectroscopy, AFM and STM scanning probes. The first part of the talk will illustrate the role of underlying silicon dioxide substrates and ambient gases in the ubiquitous hole doping of graphene. An STM study reveals that thermal annealing generates out-of-plane deformation of nanometer-scale wavelength and distortion in $sp^2$ bonding on an atomic scale. Graphene deformed by annealing is found to be chemically active enough to bind molecular oxygen, which leads to a strong hole-doping. The talk will also introduce Raman spectroscopy studies of GNRs which are known to have nonzero electronic bandgap due to confinement effect. GNRs of width ranging from 15 nm to 100 nm have been prepared by e-beam lithographic patterning of mechanically exfoliated graphene followed by oxygen plasma etching. Raman spectra of narrow GNRs can be characterized by upshifted G band and strong disorder-related D band originating from scattering at ribbon edges. Detailed analysis of the G, D, and 2D bands of GNRs proves that Raman spectroscopy is still a reliable tool in characterizing GNRs despite their nanometer width.

• Journal of the Korean Magnetics Society
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• v.24 no.4
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• pp.97-100
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• 2014

We have studied electronic and magnetic structure of Mn-dimer molecule using OpenMX method based on density functional method. The calculated density of states shows that the four O atoms split $e_g$ and $t_{2g}$ energy levels. The energy splitting by the crystal field is smaller than bulk MnO with cubic structure, because of small coordination number of atoms. Total energy with antiferromagnetic spin configuration is lower than that of ferromagnetic configurations. Calculated exchange interaction J between Mn atoms is one order larger than that of the other Mn-O magnetic molecules. That comes from the direct exchange interaction between Mn 3d orbitals and the super-exchange interactions caused by strong ${\sigma}$-bonding of Mn-O orbitals.