• 한국식품영양과학회지
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• 제26권6호
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• pp.1102-1108
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• 1997

Proteins and polysaccharides confer distinct functional properties in food systems. This research was attempted to improve emulsion properties of casein by protein-polysaccharide conjugation, in which alginates with various molecular weights were employed as polysaccharide sources. Casein-alginate mixtures were conjugated by the amino-carbonyl or Maillard reaction at 6$0^{\circ}C$ and 79% relative humidity. The resulting casein-alginate conjugates were tested for their emulsion activity and emulsion stabilizing properties. In general, the emulsion stability of casein-alginate mixture greatly increased due to the amino-carbonyl reaction between casein and alginates, whose magnitude depended on the molecular weight of alginate, weight ratio of casein to alginate and incubation time. It was also found that thermal stability and pH stability were markedly improved by the casein-alginate conjugation.

• Coupled systems mechanics
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• 제6권1호
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• pp.75-96
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• 2017

As electron donor/acceptor materials for organic photovoltaic cells, small-molecules donors/acceptor are attracting more and more attention. In this work, we investigated the electronic structures, electrochemical properties, and charge carrier transport properties of four recently-synthesized small-molecule donors/acceptor, namely, DPDCPB (A), DPDCTB (B), DTDCPB (A1), and DTDCTB (B1), by a series of ab initio calculations. The calculations look into the electronic structure of singly oxidized and reduced molecules, the first anodic and cathodic potentials, and the electrochemical gaps. Results of our calculations were in accord with those from experiments. Using Marcus theory, we also computed the reorganization energies of hole/electron hoppings, as well as hole/electron transfer integrals of multiple possible molecular dimer configurations. Our calculations indicated that the electron/hole transport properties are very sensitive to the relative separations/orientations between neighboring molecules. Due to high reorganization energies for electron hopping, the hole mobilities in the molecular crystals are at least an order of magnitude higher than the electron mobilities.

• Bulletin of the Korean Chemical Society
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• 제18권5호
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• pp.501-509
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• 1997

In recent papers[Bull. Kor. Chem. Soc. 1996, 17, 735; ibid 1997, 18, 478] we reported results of molecular dynamics (MD) simulations for the thermodynamic, structural, and dynamic properties of liquid normal alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the corresponding properties of liquid branched-chain alkanes using the same models. The thermodynamic property reflects that the intermolecular interactions become weaker as the shape of the molecule tends to approach that of a sphere and the surface area decreases with branching. Not like observed in the straight-chain alkanes, the structural properties of model Ⅲ from the site-site radial distribution function, the distribution functions of the average end-to-end distance and the root-mean-squared radii of gyration are not much different from those of models Ⅰ and Ⅱ. The branching effect on the self diffusion of liquid alkanes is well predicted from our MD simulation results but not on the viscosity and thermal conductivity.

• Asian-Australasian Journal of Animal Sciences
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• 제32권5호
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• pp.721-733
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• 2019

Objective: The objectives of this study were to investigate the thermal gelation properties and molecular forces of actomyosin extracted from two classes of chicken breast meat qualities (normal and pale, soft and exudative [PSE]-like) during heating process to further improve the understanding of the variations of functional properties between normal and PSE-like chicken breast meat. Methods: Actomyosin was extracted from normal and PSE-like chicken breast meat and the gel strength, water-holding capacity (WHC), protein loss, particle size and distribution, dynamic rheology and protein thermal stability were determined, then turbidity, active sulfhydryl group contents, hydrophobicity and molecular forces during thermal-induced gelling formation were comparatively studied. Results: Sodium dodecyl sulphate-polyacrylamide gel electrophoresis showed that protein profiles of actomyosin extracted from normal and PSE-like meat were not significantly different (p>0.05). Compared with normal actomyosin, PSE-like actomyosin had lower gel strength, WHC, particle size, less protein content involved in thermal gelation forming (p<0.05), and reduced onset temperature ($T_o$), thermal transition temperature ($T_d$), storage modulus (G') and loss modulus (G"). The turbidity, reactive sulfhydryl group of PSE-like actomyosin were higher when heated from $40^{\circ}C$ to $60^{\circ}C$. Further heating to $80^{\circ}C$ had lower transition from reactive sulfhydryl group into a disulfide bond and surface hydrophobicity. Molecular forces showed that hydrophobic interaction was the main force for heat-induced gel formation while both ionic and hydrogen bonds were different significantly between normal and PSE-like actomyosin (p<0.05). Conclusion: These changes in chemical groups and inter-molecular bonds affected protein-protein interaction and protein-water interaction and contributed to the inferior thermal gelation properties of PSE-like meat.

• Korean Chemical Engineering Research
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• 제58권2호
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• pp.230-234
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• 2020

딥러닝 기법을 활용하여 분자 구조로부터 물성을 예측하는 시스템은 화학, 생물학, 재료 연구에 적용하기 위해 개발되었다. 분자 구조와 물성 정보가 축적된 데이터베이스를 기반으로, 구조와 물성간의 관계식을 찾는 딥러닝 모형을 구축한 후 최종적으로는 새로운 분자 구조에 대한 물성 예측값을 제공할 수 있다. 또한 선정된 분자 구조의 실제 물성값에 대한 실험을 병행하여 지속적인 검증 및 모형 업데이트를 수행하게 된다. 이를 통해 다량의 분자구조로부터 물성이 우수한 분자 구조를 빠른 시간 안에 스크리닝할 수 있으며, 연구의 효율성 및 성공률을 높일 수 있다. 본 논문에서는 딥러닝을 활용한 물성 예측 시스템의 전반적인 구성과 LG화학에서 실제 신규 구조 발굴에 적용된 사례를 중심으로 소개하고자 한다.

• Bulletin of the Korean Chemical Society
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• 제30권3호
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• pp.618-622
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• 2009

The new candidates for OTFTs, which were composed of naphthalene, anthracene, benzo[1,2-b:4,5-b’]dithiophene and 2-decylbithiophene end-capper were synthesized under Suzuki coupling reaction conditions. All of the oligomers were characterized by FT-IR, mass analysis, UV-vis, PL spectrum, cyclic voltametry (CV), differential scanning calorimetry (DSC), thermal gravimetric analysis (TGA), $^1H-NMR\;and\;^{13}C-NMR$. Investigation of physical properties showed that all of the oligomers have higher oxidation potential and good thermal stability. Especially, DBT-DtB-DBT is soluble in common solvents and suitable for low cost processing technologies.

• 한국산학기술학회논문지
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• 제14권3호
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• pp.1512-1518
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• 2013

말단캡핑제(end capping agent) 6종류에 대해 폴리카보네이트를 용융중합법으로 제조하였다. 합성된 폴리카보네이트의 화학구조는 FT-IR 스펙트럼을 이용하여 확인하였다. 평균분자량 및 분자량분포도, 유리전이 온도 및 열분해 온도는 GPC, DSC와 TGA를 이용하여 측정하였다. 말단캡핑제의 화학구조에 따라 평균분자량이 증가 또는 감소를 나타내었으며, 말단캡핑제로 4-tert-butylphenol (TBP)이 사용되었을 때 최적의 분자량 조절 결과를 나타내었다. 말단캡핑제의 함량이 증가할수록 평균분자량은 감소하였고, 4-tert-butylphenol이 0.05 - 0.1 mol%가 첨가될 때 폴리카보네이트의 대형 사출물 가공에 적합한 20,000 - 30,000 정도의 수평균분자량을 나타내었다. 폴리카보네이트의 용융점도와 유리전이온도는 분자량이 감소할수록 감소하였다. 말단캡핑제의 투입방법 변경은 PC의 분자량분포도에 영향을 주었고, power law index의 감소를 보여주었다.

• 폴리머
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• 제39권2호
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• pp.200-209
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• 2015

In this study, the influence of dilauroyl peroxide on mechanical and thermal properties of different polypropylene (PP) matrices was investigated. Polypropylene matrices, different molecular weight isotactic PP containing 0.01, 0.02, 0.04, 0.06, 0.08, and 0.1 wt% of dilauroyl peroxide (DLP) were prepared by using a single-screw extruder. The effect of the visbreaking agent (DLP) on mechanical, physical, thermal and morphological properties of different molecular weight PP had been studied. Mechanical properties (tensile strength at break point, at yield and elongation at break point), melt flow index (MFI), scanning electron microscope (SEM) and differential scanning calorimetric (DSC) analyses of these matrices were examined. Melting ($T_m$) and crystallization ($T_c$) temperatures, crystallinity ratio (%) and enthalpies were determined. The microstructure of isotactic polypropylene matrix was investigated by scanning electron microscopy (SEM). From SEM analysis, it was observed that the surface disorder increased by the increasing amount of DLP. As a result of DSC analyses, the crystallinity ratio of the PP matrices has varied between 1.64-7.27%. Mechanical properties of the matrices have been improved. Particularly, the mechanical tests of PP have given interesting results when compounded with 0.06-0.08 wt% dilauroyl peroxide (DLP). Mechanical properties and thermal decomposition processes were all changed by increasing the amount of DLP in the matrix structure.

• Multiscale and Multiphysics Mechanics
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• 제1권1호
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• pp.53-64
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• 2016

Amyloid fibrils have recently been considered as an interesting material, since they exhibit the excellent mechanical properties such as elastic modulus in the order of 10 GPa, which is larger than that of other protein materials. Despite recent findings of these excellent mechanical properties for amyloid fibrils, it has not been fully understood how these excellent mechanical properties are achieved. In this work, we have studied the nanomechanical deformation behaviors and properties of amyloid fibrils such as their elastic modulus as well as fracture strength, by using atomistic simulations, particularly steered molecular dynamics simulations. Our simulation results suggest the important role of the length of amyloid fibrils in their mechanical properties such that the fracture force of amyloid fibril is increased when the fibril length decreases. This length scale effect is attributed to the rupture mechanisms of hydrogen bonds that sustain the fibril structure. Moreover, we have investigated the effect of boundary condition on the nanomechanical deformation mechanisms of amyloid fibrils. It is found that the fracture force is critically affected by boundary condition. Our study highlights the crucial role of both fibril length and boundary condition in the nanomechanical properties of amyloid fibrils.

• BMB Reports
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• 제31권3호
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• pp.274-280
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• 1998

An inositol monophosphatase (IMPase) was purified to homogeneity from rat duodenal mucosa for the first time and its enzymatic properties were investigated. Rat duodenal mucosa peculiarly exhibited the highest IMPase activity among various rat tissues examined. By means of ammonium sulfate precipitation, followed by Q-Sepharose, polylysine agarose, reactive-red agarose column chromatography, Uno-Q FPLC, and Bio-Silect FPLC, duodenal IMPase was purified 223-fold to a specific activity of 13.6 U/mg protein. The molecular mass of the native enzyme was estimated to be 48,000 Da on gel filtration. The subunit molecular mass was determined by SDS-PAGE to be 24,000 Da. These results indicate that duodenal IMPase is a dime ric protein made up of identical subunits. Rat duodenal IMPase has distinct properties from brain IMPase. It has a broad spectrum of substrate specificity and is insensitive to $Li^+$. Duodenal IMPase does not absolutely require $Mg^{2+}$ for its catalytic activity. Furthermore, duodenal IMPase is less stable to heat than brain enzyme. It is suggested that the rat duodenal mucosa needs a large amount of IMPase whose properties are quite different from that of the brain enzyme.