• Bulletin of the Korean Chemical Society
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• 제14권4호
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• pp.491-496
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• 1993

A class A ${\beta}$-lactamase from Staphylococcus aureus PC1 complexed with 3R,5R-clavulanate is studied. The starting geometry for the computation is the crystal structure of the ${\beta}$-lactamase. Docking of the clavulanate to the enzyme is done exploiting the requirements of electrostatic and shape complementarity between the enzyme and clavulanate. This structure is then hydrated by water molecules and refined by energy minimization and short molecular dynamics simulation. In the energy refined structure of this complex, the carboxyl group of the clavulanate is hydrogen bonded to Lys-234, and the the carbonyl carbon atom of the clavulanate is adjacent to the $O_{\gamma}$ of Ser-70. It is found that a crystallographic water molecule initially located at the oxyanion hole, which is formed by the two -NH group of Ser-70 and Gln-237, is replaced by the carbonyl oxygen atom of the 3R,5R-clavulanate after docking and energy reginement. The crystallographic water molecules are proved to be important in ligand binding. Glu-166 residue is found to be repulsive to the binding of clavulanate, which is in agreement with experimental observation. Arg-244 residue is found to be important to the binding of clavulanate as well as to interaction with C2 side chain of the clavulanate. The electron density redistribution of the clavulanate on binding to the ${\beta}$-lactamase in studied by an ab initio quantum-mechanical calculation. A significant redistribution of electron density of the clavulanate is induced by the enzyme, toward the enzyme, toward the transition state of the enzymatic reaction.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1998년도 제14회 학술발표회 논문개요집
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• pp.120-120
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• 1998

Boron nitride (BN) films have attracted a growing interest for a variety of t technological applications due to their excellent characteristics, namely hardness, c chemical inertness, and dielectrical behavior, etc. There are two crystalline phases 1551; of BN that are analogous to phases of carbon. Hexagonal boron nitride (h-BN) has a a layered s$\sigma$ucture which is spz-bonded structure similar to that of graphite, and is t the stable ordered phase at ambient conditions. Cubic boron nitride (c-BN) has a z zinc blende structure with sp3-bonding like as diamond, 따ld is the metastable phase a at ambient conditions. Among of their prototypes, especially 삼Ie c-BN is an i interesting material because it has almost the same hardness and thermal c conductivity as di없nond. C Conventionally, significant progress has been made in the experimental t techniques for synthesizing BN films using various of the physical vapor deposition 밍ld chemical vapor deposition. But, the major disadvantage of c-BN films is that t they are much more difficult to synthesize than h-BN films due to its narrow s stability phase region, high compression stress, and problem of nitrogen source c control. Recent studies of the metalorganic chemical vapor deposition (MOCVD) of I III - V compound have established that a molecular level understanding of the d deposition process is mandatory in controlling the selectivity parameters. This led t to the concept of using a single source organometallic precursor, having the c constituent elements in stoichiometric ratio, for MOCVD growth of 삼Ie required b binary compound. I In this study, therefore, we have been carried out the growth of h-BN thin f films on silicon substrates using a single source precursors. Polycrystalline h-BN t thin films were deposited on silicon in the temperature range of $\alpha$)() - 900 $^{\circ}$C from t the organometallic precursors of Boron-Triethylamine complex, (CZHs)3N:BRJ, and T Tris(dimethylamino)Borane, [CH3}zNhB, by supersonic molecular jet and remote p plasma assisted MOCVD. Hydrogen was used as carrier gas, and additional nitrogen w was supplied by either aDlIDonia through a nozzle, or nitrogen via a remote plasma. T The as-grown films were characterized by Fourier transform infrared spectroscopy, x x-ray pthotoelectron spectroscopy, Auger electron spectroscopy, x-ray diffraction, t transmission electron diffraction, optical transmission, and atomic force microscopy.roscopy.

• 한국광물학회지
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• 제25권4호
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• pp.271-282
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• 2012

비정질 실리카겔은 Si와 O로 이루어진 가장 간단한 화합물로서, 표면에 다양한 구조의 물과 수산기, 그리고 합성과정에서 형성된 유기 리간드(ligand)를 함유하고 있어, 지권, 수권, 그리고 생물권의 상호작용을 이해하는 모델 시스템으로서 의미를 갖는다. 본 연구에서는 $^{17}O$ NMR 분광분석을 통해 비정질 실리카겔의 Si-O-Si와 Si-OH 산소 원자환경의 차이를 규명하고자 하였다. 이를 위해 $SiCl_4$의 수화반응을 통해 $^{17}O$이 집적된 비정질 실리카겔을 합성하였다. $^1H$과 $^{29}Si$ NMR 분광분석 결과, 비정질 실리카겔 표면에는 다양한 수소결합 세기를 가진 물과 수산기 이외에, Si-$O{\cdots}R$ 형태의 유기 리간드가 존재함을 확인하였다. 이와 같은 유기 리간드는 에탄올 또는 증류수를 이용해 비정질 실리카겔을 초음파 세척함으로써 상당부분 제거 가능하다. $^{17}O$ NMR 분광분석 결과, 짧은 펄스 길이($0.175{\mu}s$)를 이용한 $^{17}O$ NMR 스펙트럼에서 Si-O-Si와 Si-OH 산소원자 환경이 거의 구분되지 않고 나타나는 반면, 특정 실험조건($2{\mu}s$ 펄스길이)의 $^{17}O$ NMR 스펙트럼에서는 약 0 ppm에서 빠른 동역학적 특성을 가지는 Si-OH로 추정되는 피크가 관찰되었다. 이 피크는 비정질 실리카겔 표면의 유기 리간드가 제거됨에 따라 더 뚜렷하게 관찰되며, 이는 유기 리간드와 비정질 실리카의 산소원자 사이의 상호작용이 존재함을 지시한다. 이와 같은 상호작용은 비정질 실리카겔 표면의 수산기의 원자구조에 대한 정보를 제공하며, 이를 통해 규산염 지구물질의 탈수반응 기작에 대한 이해를 고양시킬 수 있다. 따라서 궁극적으로 지구물질의 탈수반응에 기인하여 일어나는 섭입대의 중간깊이(약 70~300 km)에서 일어나는 지진의 미시적인 원인에 대한 실마리를 제시할 것으로 기대된다.