• 한국광물학회지
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• 제16권1호
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• pp.65-73
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• 2003

이 연구에서는 X-선 회절법으로 측정한 수소결합의 거리를 보정하는 두 가지 방법을 제시하였다 O…O 거리가 2.5 $\AA$ 이상인 수소결합의 경우는 저온에서 측정한 중성자 회절에 의한 수소결합 데이터를 이용하여 얻은 최적화 곡선 식 d(O-H)=exp((2.173-d(O…O))/0.138)+0.958을 이용하여 수소결합 거리를 보정한다. O…O 거리가 2.5 $\AA$ 이하의 짧은 수소결합의 경우는 결합원자가 최적화 방법(valence-least-squares)을 이용하는 것이 효과적이다. X-선 회절분석으로 얻은 긴 O…O 거리를 갖는 분자간 수소결합의 경우는 수소결합의 거리보정을 해주어야 한다.

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.2001-2006
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• 2005

Glycoproteins and glycolipids play key roles in intracellular reactions between cells and their environments at the membrane surface. For better understanding of the nature of these events, it is necessary to know threedimensional structures of those carbohydrates, involved in them. Since carbohydrates contain many hydroxyl groups which can serve both as hydrogen bond donors and acceptors, hydrogen bond is an important factor stabilizing the structure of carbohydrate. DMSO is an aprotic solvent frequently used for the study of carbohydrates because it gives detailed insight into the intramolecular hydrogen bond network. In this study, conformational properties and the hydrogen bonds in $\beta$-lactose in DMSO are investigated by NMR spectroscopy and molecular dynamics simulations. NOEs, temperature coefficients, deuterium isotope effect, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O3 and HO2' in $\beta$-lactose and also OH3 in $\beta$-lactose may form an intermolecular hydrogen bond with DMSO.

• BMB Reports
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• 제39권2호
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• pp.150-157
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• 2006

Native grass carp (Ctenopharygodon idellus) growth hormone, has 5 cysteine amino acid residues, forms two disulphide bridges in its mature form. Recombinant grass carp growth hormone, when over-expressed in E. coli, forms inclusion bodies. In vitro oxidative renaturation of guanidine-hydrochloride dissolved recombinant grass carp growth hormone was achieved by sequential dilution and stepwise dialysis at pH 8.5. The redox potential of the refolding cocktail was maintained by glutathione disulphide/glutathione couple. The oxidative refolded protein is heterogeneous, and contains multimers, oligomers and monomers. The presence of non-disulphide-bond-forming cysteine in recombinant grass carp growth hormone enhances intermolecular disulphide bond formation and also non-native intramolecular disulphide bond formation during protein folding. The non-disulphide-bond-forming cysteine was converted to serine by PCR-mediated site-directed mutagenesis. The resulting 4-cysteine grass carp growth hormone has improved in vitro oxidative refolding properties when studied by gel filtration and reverse phase chromatography. The refolded 4-cysteine form has less hydrophobic aggregate and has only one monomeric isoform. Both refolded 4-cysteine and 5-cystiene forms are active in radioreceptor binding assay.

• Bulletin of the Korean Chemical Society
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• 제29권10호
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• pp.1951-1959
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• 2008

Pentamer cluster of azodicarbonamide (ADA) based on the crystalline structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties at various levels of the density functional theory. Stretching force constants of N${\cdot}{\cdot}{\cdot}$H or O${\cdot}{\cdot}{\cdot}$H, and angle-bending force constants of N-H${\cdot}{\cdot}{\cdot}$N or N-H${\cdot}{\cdot}{\cdot}$O for intermolecular hydrogen bonds in the pentamer cluster were obtained in 0.2-0.5 mdyn/$\AA$ and 1.6-2.0 mdyn$\AA$, respectively. The geometry of central ADA molecule fully hydrogen bonded with other four molecules shows good coincidence to the crystalline structure except the bond distances of N-H. Calculated Raman and infrared spectra of central ADA molecule in cluster represent well the experimental spectra of ADA obtained in the solid state compared to a single molecule. Detailed structural and vibrational properties of central ADA molecule in the pentamer cluster are presented.

• 한국윤활학회:학술대회논문집
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• 한국윤활학회 2002년도 proceedings of the second asia international conference on tribology
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• pp.59-60
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• 2002

In this digest, we briefly review our current molecular dynamics (MD) simulations that utilize both the reactive empirical bond order potential (REBO) and the adaptive intermolecular REBO (AIREBO) potential energy functions. The AIREBO potential includes intermolecular interactions, so that self·assembled monolayers, and liquids, can be modeled. We have examined the mechanical and tribological properties of model self assembled monolayers and amorphous carbon films. Self-assembled monolayers are modeled by covalently bonding hydrocarbon chains to diamond substrates. Because the REBO potentials can model chemical reactions, specific compression and sliding induced chemical reactions were identified.

• 한국염색가공학회지
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• 제20권4호
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• pp.21-30
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• 2008

To understand the complex hydrogen bonding structure, several phenolic derivatives and benzoxazine model compounds are synthesized and characterized by Fourier transform infrared spectroscopy (FT-IR). The estimation of molar extinction coefficients for various types of hydrogen bonding species is systematically carried out by the curve-resolving of FT-IR spectra. The distribution of hydrogen bonding species in benzoxazine model dimers is quantitatively analyzed. It is revealed that benzoxazine dimers and BA-a polybenzoxazine are mainly composed of intramolecular interaction rather than intermolecular interaction.

• 대한화학회지
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• 제10권1호
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• pp.15-17
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• 1966

Phenol과 각 종 Dimethylaniline(DMA)간의 수소결합을 Infrared Spectrophotometer로 연구하였다. 일반으로 DMA는 n-donor 및 ${\pi}$-donor의 2중 역활을 하나 주로 n-donor로 작용하며 phenol의 O-H stretching frequency의 shift(${\Delta}{\nu}$)는 DMA의 basicity에 비례하였고 (${\Delta}{\nu}$) 와 Hammett의 σcontant사이에는 linearity가 성립함을 알았다.

• Archives of Pharmacal Research
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• 제13권3호
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• pp.246-251
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• 1990

Intermolecular interaction between barbiturates and membrane components such as phospholipid and cholesterol were investigated on $^1$H-NMR spectra and infrared spectra. According to previous reports, barbiturates interacted with phospholipid through intermolecular hydrogen bonds. We also investigated thi observation using dipalmitoyl-phosphatidylcholine (DPPC) as phospholipid in deuterochloroform, and characterized quantitatively. Also, the observed drug could interact with cholesterol which is one of the major components of biomembranes through hydrogen bonds. It was the carbonyl groups of barbiturate and the hydroxyl group of cholesterol that formed hydrogen bond complex. In addition to spectroscopic studies, we investigated the direct effect of phenobarbital on lipid multibilayer vesicles, whose compositions were varied, by calorimetric method. Phenobarbital caused a reduction in the temperature of phase transition of vesicles. These studies may provided a basis for interpreting the mode of action of barbiturates.

• 공업화학
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• 제10권5호
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• pp.743-747
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• 1999

비상용성인 polystyrene(PS)와 polymethacrylate(PMA)의 블렌드에서 분자간 수소결합이 가능하도록 구성고분자를 변성하였다. 공중합을 통해 hydroxystyrene 함량이 몰분율로 각각 7%, 10%, 18% 도입된 poly(styrene-co-4-hydroxystyrene) (modified polystyrene, MPS)을 합성하여 블렌드의 상용성 변화를 살펴보았다. 또한 PMA의 측쇄의 크기가 분자간 수소결합 형성에 미치는 영향을 조사하기 위하여 각각 methyl기, butyl기, hexyl기, ethylhexyl기의 측쇄를 갖는 PMA를 선정하였다. 그 결과 수산기의 함량이 증가함에 따라 분자간 수소결합 형성이 증가하였다. PMA의 측쇄의 크기에 따라 수소결합 형성 정도가 영향을 받아 상용성에 큰 차이가 나타남을 온도변화에 따른 상변화 거동을 통하여 확인하였다. 측쇄의 크기가 증가됨에 따라 입체장애 효과와 증가된 사슬의 운동성 때문에 분자간 수소결합의 형성 및 수소 결합력은 크게 감소하였다.

• 한국생물공학회:학술대회논문집
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• 한국생물공학회 2001년도 추계학술발표대회
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• pp.798-799
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• 2001

The intermolecular hydrogen bond between silk fibroin in aqueous solution facilitates gelation of silk fibroin. The dependence of gelation by the concentration of silk fibroin, pH and temperature was investigated. The gelation time of silk fibroin is decreased with increasing the concentration of glycerol and temperature within a limited range. The pH optimum for gelation found out to be 9. Hydrophobic additives were investigated to reduce gelation time.