• 제목/요약/키워드: Chemical Attraction

검색결과 90건 처리시간 0.026초

Pharmacophore Modeling and Molecular Dynamics Simulation to Find the Potent Leads for Aurora Kinase B

  • Sakkiah, Sugunadevi;Thangapandian, Sundarapandian;Kim, Yong-Seong;Lee, Keun-Woo
    • Bulletin of the Korean Chemical Society
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    • 제33권3호
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    • pp.869-880
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    • 2012
  • Identification of the selective chemical features for Aurora-B inhibitors gained much attraction in drug discovery for the treatment of cancer. Hence to identify the Aurora-B critical features various techniques were utilized such as pharmacophore generation, virtual screening, homology modeling, molecular dynamics, and docking. Top ten hypotheses were generated for Aurora-B and Aurora-A. Among ten hypotheses, HypoB1 and HypoA1 were selected as a best hypothesis for Aurora-B and Aurora-A based on cluster analysis and ranking score, respectively. Test set result revealed that ring aromatic (RA) group in HypoB1 plays an essential role in differentiates Aurora-B from Aurora-A inhibitors. Hence, HypoB1 used as 3D query in virtual screening of databases and the hits were sorted out by applying drug-like properties and molecular docking. The molecular docking result revealed that 15 hits have shown strong hydrogen bond interactions with Ala157, Glu155, and Lys106. Hence, we proposed that HypoB1 might be a reasonable hypothesis to retrieve the structurally diverse and selective leads from various databases to inhibit Aurora-B.

연료전지차량용 연료개질기에 대한 최적연료비교연구 (A Comparative Study of Various Fuel for Newly Optimized Onboard Fuel Processor System under the Simple Heat Exchanger Network)

  • 정익환;박찬샘;박성호;나종걸;한종훈
    • Korean Chemical Engineering Research
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    • 제52권6호
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    • pp.720-726
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    • 2014
  • PEMFC(Proton Exchange Membrane Fuel Cell) 차량은 미래 청정수송기관으로 각광받고 있지만 수소스테이션의 인프라부족으로 현재는 수소를 공급해주는 연료개질기를 함께 장착하여 구동하여야 한다. 탄화수소연료로부터 수소를 생산하는 연료개질기를 대상으로 다양한 연구가 진행되어왔는데 기존연구에서는 열적중립 조건의 ATR(Auto-Thermal Reformer) 반응기에 대해 집중적으로 분석하거나 공정최적화부문에서 최대수소생산을 목표로 주로 열효율을 목적함수로 설정하여 평가해 왔다. 본 연구에서는 100 kW PEMFC용 연료개질기를 대상으로 간단한 소형시스템을 얻기 위해 외부 유틸리티가 필요없는 단열열교환망으로 구성된 조건에서 기존 열효율이 아닌 수소효율을 새로이 정의하여 가솔린, LPG, 디젤 각 연료에 대해 최적운전조건을 도출하였다. 가솔린의 경우 기존 비교문헌보다 9.43% 연료절감효과를 얻음으로써 제안한 목적함수의 타당성을 입증하였고, 추가적으로 수소효율 및 열교환량, 열교환면적에 대한 민감도 분석을 실시하였다. 마지막으로 제안한 시스템을 한국시장에 적용할 경우 LPG 연료를 사용하는 연료개질기가 가장 경제적임을 알 수 있었다.

다양한 기판 위에서 고분자 전해질 다층 막과 폴리에틸렌글리콜 미세 구조물을 이용한 세포 패터닝 방법 (Cell Patterning on Various Substrates Using Polyelectrolyte Multilayer and Microstructure of Poly(Ethylene Glycol))

  • 심현우;이지혜;최호석;이창수
    • Korean Chemical Engineering Research
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    • 제46권6호
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    • pp.1100-1106
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    • 2008
  • 본 연구는 표면에 세포를 부착하는데 있어서, 다양한 기판 표면에 보편적인 플랫폼으로써 적용될 수 있는 세포 부착을 위한 기능성 표면의 제작 기술 및 이를 이용한 세포의 선택적인 고정과 편리한 세포 패터닝의 방법을 보여주었다. 세포 부착에 적합한 기능성 표면의 제작은 산소 플라즈마 처리를 이용한 다양한 기판의(유리, PMMA, PS, PDMS) 표면 활성화 및 상반되는 고분자 전해질의(PAH, PDAC, PSS, PAA) 정전기적 인력을 통한 증착으로 이루어진 다층의 고분자 전해질 층을 통해 제작될 수 있었다. 또한, 고분자 전해질로 증착된 표면 위로 마이크로 몰딩 인 케필러리 방법을 사용하여 PEG 마이크로 구조물을 제작함으로써 세포의 선택적인 고정이 이루어질 수 있었다. 다층의 고분자 전해질로 증착된 표면은 세포와의 강한 정전기적 인력으로 세포 부착에 유리한 표면을 제공하였다. 반면에, 제작된 PEG 마이크로 구조물은 물리적, 생물학적인 장애물의 역할로써 세포의 비 특이적인 흡착을 방지하였다. 세포 부착을 위한 기능성 표면을 제작하는 동안 표면의 특성은 접촉각 측정을 통해 이루어 졌다. 다양한 기판 상에서 개질된 표면은 세포 부착을 위한 적합한 환경의 제공과 함께 세포의 마이크로 패터닝 기술에서 높은 수율의 세포 패터닝을 제공한다. 상기의 제안된 세포 부착을 위한 기능성 표면 제작 기술 방법은 제작 과정이 매우 간단하고, 편리하여 손쉽게 구현이 가능하며, 제작 공정에서 어떠한 해로운 용매도 사용하지 않기 때문에 친환경적이다. 또한, 이를 이용하여 세포를 이용하는 바이오 칩 및 바이오 센서, 세포를 기반으로 하는 시스템 등에서 기본이 되는 기술로 사용될 수 있는 넓은 응용 범위를 갖는다.

착색단고추 세척기 개발 (Development of a Washing Machine for Paprika)

  • 김영근;윤홍선;최중섭;이영희
    • Journal of Biosystems Engineering
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    • 제36권5호
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    • pp.361-368
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    • 2011
  • The amount of export of paprika has been increased rapidly in recent years. Therefore, its cultivation area has greatly increased in Korea according to current consumer's attraction. Moreover, it becomes one of the major exporting products while it recorded 53 million dollars, in 2009 resulting in 40% of the total vegetables export. Most of the products are exported to Japan, but it is necessary to prolong the quality preservation periods to export paprika to nations like U.S.A. or EU. However, to encourage an export to many countries, washing and disinfection became more important to deal with longer transportation and medical inspection. The non-chemical use is very important due to stronger regulation of safety to agricultural production. Accordingly, this study was performed to determine the optimum conditions and develop a prototype washing machine, hot water washing of paprika. The results were as follows : The working performance of the prototype was 938 kg/hr, and which was 1.5 times higher than the conventional air gun type washing machine. The operation cost of prototype was 30 won/kg, and 56% of the cost was reduced when compared with air gun type washing machine.

Removal of Toxic Pollutants from Aqueous Solutions by Adsorption onto Organo-kaolin

  • Sayed Ahmed, S.A.
    • Carbon letters
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    • 제10권4호
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    • pp.305-313
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    • 2009
  • In this study, the adsorption of toxic pollutants onto cetyltrimethylammonium kaolin (CTAB-Kaolin) is investigated. The organo-kaolin is synthesized by exchanging cetyltrimethylammonium cations (CTAB) with inorganic ions on the surface of kaolin. The chemical analysis, the structural and textural properties of kaolin and CTAB-kaolin were investigated using elemental analysis, FTIR, SEM and adsorption of nitrogen at $-196^{\circ}C$. The kinetic adsorption and adsorption capacity of the organo-kaolin towards o-xylene, phenol and Cu(II) ion from aqueous solution was investigated. The kinetic adsorption data of o-xylene, phenol and Cu(II) are in agreement with a second order model. The equilibrium adsorption data were found to fit Langmuir equation. The uptake of o-xylene and phenol from their aqueous solution by kaolin, CTAB-kaolin and activated carbon proceed via physisorption. The removal of Cu(II) ion from water depends on the surface properties of the adsorbent. Onto kaolin, the Cu(II) ions are adsorbed through cation exchange with $Na^+$. For CTAB-kaolin, Cu(II) ions are mainly adsorbed via electrostatic attraction with the counter ions in the electric double layer ($Br^-$), via ion pairing, Cu(II) ions removal by the activated carbon is probably related to the carbon-oxygen groups particularly those of acid type. The adsorption capacities of CTAB-kaolin for the investigated adsorbates are considerably higher compared with those of unmodified kaolin. However, the adsorption capacities of the activated carbons are by far higher than those determined for CTAB-kaolin.

Characterization of Silica/EVOH Hybrid Coating Materials Prepared by Sol-Gel Method

  • Kim, Seong-Woo
    • 한국응용과학기술학회지
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    • 제26권3호
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    • pp.288-296
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    • 2009
  • In this study, the silica-based hybrid material with high barrier property was prepared by incorporating ethylene-vinyl alcohol (EVOH) copolymer, which has been utilized as packaging materials due to its superior gas permeation resistance, during sol-gel process. In preparation of this EVOH/$SiO_2$ hybrid coating materials, the (3-glycidoxy-propyl)-trimethoxysilane (GPTMS) as a silane coupling agent was employed to promote interfacial adhesion between organic and inorganic phases. As confirmed from FT-IR analysis, the physical interaction between two phases was improved due to the increased hydrogen bonding, resulting in homogeneous microstructure with dispersion of nano-sized silica particles. However, depending on the range of content of added silane coupling agent (GPTMS), micro-phase separated microstructure in the hybrid could be observed due to insufficient interfacial attraction or possibility of polymerization reaction of epoxide ring in GPTMS. The oxygen barrier property of the mono-layer coated BOPP (biaxially oriented polypropylene) film was examined for the hybrids containing various GPTMS contents. Consequently, it is revealed that GPTMS should be used in an optimum level of content to produce the high barrier EVOH/$SiO_2$ hybrid material with an improved optical transparency and homogeneous phase morphology.

공구내부냉각에 의한 고장력합금강의 피삭성에 관한 연구 (A Study on the Machinability of High Strength Steel with Internally Cooled Cutting Tool)

  • 김정두
    • Tribology and Lubricants
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    • 제5권1호
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    • pp.44-50
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    • 1989
  • High strength steel is similar to carbon steel in its composition. This material is developed originally for special uses such as aerospace and automobile due to its high strength and shock-free property in spite of lightness. But the chemical attraction of high strength steel is serious, which includes comminution of formation, metalization and strengthening. Machining results in built-up edge between this material and the tool. Especially the work hardening behavior results in tool life shortening, which was caused by temperature generation during machining. In this study, cooling system was made in which liquid nitrogen is supplied to circulate in order to make up for these weaknesses. Machining of high strength steels, which is recognized as difficult to machine materials, was conducted after tool is cooled at -195$\circ$C. Experimental results showed that the tool was cooled down rapidly below -195$\circ$C in about 200 seconds. The tool temperature of machining with cooling system was lowered by 60~95$\circ$C than that of machining in room temperature. The hardness of the surface of chip is decreased by machining with cooling system. And the machining using the cooling system made it possible to increase shear angle, to retain smooth surface on chip without built-up-edge and to get a better roughness.

고대 도금 제작 기술에 관한 연구-수은 아말감 도금법을 중심으로 (A study on the production techniques of ancient gilding-Focus on the mercury amalgam gilding)

  • 한민수;황진주;문환석
    • 보존과학연구
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    • 통권23호
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    • pp.113-129
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    • 2002
  • This study is to disclose the gilding technique and distinctive features of using surface improvement technique in ancient gilt. There are many kinds of the ancient gilding technique so this thesis mainly focused on mercury amalgam gilding. Gilding technique can be largely divided into two branches – the cladding and amalgam method - in ancient periods. The researches have been carried out on two parts; the first is to find the making progress of amalgam on all sort of the gilding materials and the second is to show features of the gilded layer among basic metals. As a result of this experiment, to achieve good quality of amalgam, suitable particle size of the gilding material should be needed and the heating, a primary factor, has an effect on amalgam to be formed. Aspecial features of amalgam gilding, according to changing the basicmetal, would be influenced by chemical attraction for the mercury, condition of the surface and some other factors. A platers abilities and the making progress of amalgam would be influenced by a uniform and good gilding layer. In conclusion, it should be profoundly studied and investigated on the ancient gilding techniques and gold-gilt relics.

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Synthesis and Solution Properties of Zwitterionic Copolymer of Acrylamide with 3-[(2-Acrylamido)dimethylammonio]propanesulfonate

  • Xiao, Hui;Hu, Jing;Jin, Shuailin;Li, Rui Hai
    • Bulletin of the Korean Chemical Society
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    • 제34권9호
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    • pp.2616-2622
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    • 2013
  • A novel zwitterionic monomer 3-[(2-acrylamido)dimethylammonio]propanesulfonate (DMADAS) was designed and synthesized in this study. Then it was polymerized with acrylamide (AM) by free radical polymerization in 0.5 mol/L NaCl solution with ammonium persulfate ($(NH_4)_2S_2O_8$) and sodium sulfate ($NaHSO_3$) as initiator. The structure and composition of DMADAS and acrylamide-3-[(2-acrylamido)-dimethylammonio]propanesulfonate copolymer (P-AM-DMADAS) were characterized by FT-IR spectroscopy, $^1H$ NMR and elemental analyses. Isoelectric point (IEP) of P-AM-DMADAS was tested by nanoparticle size and potential analyzer. Solution properties of copolymer were studied by reduced viscosity. Antipolyelectrolyte behavior was observed and was found to be enhanced with increasing DMADAS content in copolymer. The results showed that the viscosity of P-AM-DMADAS is 5.472 dl/g in pure water. Electrolyte was added, which weakened the mutual attraction between sulfonic acid group and quaternary ammonium group. The conformation became loose, which led to the increase of reduced viscosity. The ability of monovalent and divalent cation influencing the viscosity of zwitterionic copolymer obeyed the following sequence: $Li^+$ < $Na^+$ < $K^+$, $Mg^{2+}$ < $Ca^{2+}$ < $Ba^{2+}$, and that of anion is in the order: $Cl^-$ < $Br^-$ < $I^-$, $CO{_3}^{2-}$ > $SO{_3}^{2-}{\approx}SO{_4}^{2-}$.

Theoretical Studies on the Structure and Acidity of Meldrum's Acid and Related Compounds

  • Lee, Ik-Choon;Han, In-Suk;Kim, Chang-Kon;Lee, Hai-Whang
    • Bulletin of the Korean Chemical Society
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    • 제24권8호
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    • pp.1141-1149
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    • 2003
  • The structures and gas-phase ionization energies (ΔG°) of Meldrum's acid (I) and related cyclic (II-VI) and acyclic compounds (VII-IX) are investigated theoretically at the MP2/6-31+$G^*$, B3LYP/6-31+$G^*$, B3LYP/6- 311+$G^{**}$, B3LYP/6-311++G(3df,2p) and G3(+)(MP2) levels. Conformations of three neutral cyclic series vary gradually from boat (Meldrum's acid, I), to twisted chair (II) and to chair (III) as the methylene group is substituted for the ether oxygen successively. The preferred boat form of I can be ascribed to the two strong $n_O$ → σ* c-c antiperiplanar vicinal charge transfer interactions and electrostatic attraction between negatively charged C¹ and positively charged C⁴at the opposite end of the boat. All the deprotonated anionic forms have half-chair forms due to the two strong $n_C$ → π* c=0 vicinal charge transfer interactions. The dipole-dipole interaction theory cannot account for the higher acidity of Meldrum's acid (I) than dimedone (III). The origin of the anomalously high acidity of I is the strong increase in the vicinal charge transfer ($n_C$ → π* c=0) and 1,4-attrative electrostatic interactions (C¹↔C⁴) in the ionization (I → $I^-$ + $H^+$). In the acyclic series (VII-IX) the positively charged end atom, C⁴, is absent and the attractive electrostatic stabilization (C¹↔C⁴) is missing in the anionic form so that the acidities are much less than the corresponding cyclic series.