• 통합자연과학논문집
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• 제3권4호
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• pp.226-230
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• 2010

Calculation of partial charge is important in chemistry. However, because there are many methods developed, it is of considerable interest to know how to calculate and apply properly to address various chemical problems. For basis set, usually double zeta quality is acceptable, and double zeta polarization function would be enough for most cases. To describe electronic state more accurately, Many electron configurations would be necessary to describe highly strained or anionic species. The NPA population introduced new concept about amide bonds, i.e., the planar geometry of nitrogen atom may not come from resonance, but from the lowering of p-orbital energy by electronegative carbonyl carbon atom. The issues for hypervalent atomic charges was also addressed by various charge derivation scheme. When the charge schemes were applied to organolithium compounds, the ionic nature of boding was revealed. This comes from the fact that previous Mulliken partial atomic charges overemphasized the covalent character, wihout much justification. The other partial charge derivation schemes such as NPA(natural population analysis), IPP (Integrated Projected Population) showed that much more ionic picture. ESP potential derived charges are generally believed to be suitable to describe intermolecular interactions, therefore they are used for molecular dynamics simulations and CoMFA (comparative molecular field analysis). The charge derivation schemes using multipole polarization was mainly applied to reproduce experimental infrared spectroscopy. In some reports these schemes are also suitable for intermecular electrostatic interactions. Charges derived from electron density gradient have shown the some bonds are not straight, but actually bent. The proper choice of charge-calculation method along with suitable level of theory and basis set are briefly discussed.

• 한국생물공학회:학술대회논문집
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• 한국생물공학회 2001년도 추계학술발표대회
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• pp.197-203
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• 2001

A fusion protein, consisting of human epidermal growth factor as a recognition domain and human angiogenin as a toxin domain, can be used as a targeted therapeutic against breast cancer cells among others. The fusion protein was expressed as inclusion body in recombinant E. coli, and when the conventional, solution-phase refolding process was used the refolding yield was very low due to severe aggregation, probably due to the opposite surface charge due to vastly different pI values of each domain. Solid-phase refolding process exploiting ionic interactions between the solid matrix and the protein was tried, but the ionic binding yield was very low regardless of the resins and pH conditions used. To provide higher affinity toward the solid matrix, six lysine residues were tagged to the N -terminus of the hEGF domain When the cation exchange resins such as heparin- or CM-Sepharose were used as the matrix, the adsorption capacity increased 2.5-3 times and the subsequent refolding yield increased nearly IS times compared to the conventional process.

• Membrane and Water Treatment
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• 제9권2호
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• pp.87-94
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• 2018

The interactions of water soluble polymers with dye are studied by ultrafiltration using a molecular weight cut off of 10 KDa regenerated cellulose ultrafiltration membrane. Two water-soluble polymers, namely Poly (Sodium-4 Styrenesulfonate) (PSS) and Poly (Vinyl Alcohol) (PVA) were selected for this study. The effects of process parameters, such as, polyelectrolyte concentrations, transmembrane pressure, ionic strength and pH of solution on dye retention and permeation flux were examined. PSS enhanced ultrafiltration achieved dye retention as high as 99% as a result of complexation between polyanion containing aromatic groups and cationic dye. This result was confirmed by the red shift. The retention of dye decreases as the salt concentration increases, a high retention was obtained at pH above 4. However, in case of PVA, relatively low retention (50%) was observed. Ionic strength and pH has no significant effect on the removal of MB. The permeate flux depended slightly on polyelectrolytes concentrations, transmembrane pressure, salt concentration and pH.

• 생체재료학회지
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• 제22권4호
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• pp.235-248
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• 2018

Background: Injectable hydrogels have been extensively researched for the use as scaffolds or as carriers of therapeutic agents such as drugs, cells, proteins, and bioactive molecules in the treatment of diseases and cancers and the repair and regeneration of tissues. It is because they have the injectability with minimal invasiveness and usability for irregularly shaped sites, in addition to typical advantages of conventional hydrogels such as biocompatibility, permeability to oxygen and nutrient, properties similar to the characteristics of the native extracellular matrix, and porous structure allowing therapeutic agents to be loaded. Main body: In this article, recent studies of injectable hydrogel systems applicable for therapeutic agent delivery, disease/cancer therapy, and tissue engineering have reviewed in terms of the various factors physically and chemically contributing to sol-gel transition via which gels have been formed. The various factors are as follows: several different non-covalent interactions resulting in physical crosslinking (the electrostatic interactions (e.g., the ionic and hydrogen bonds), hydrophobic interactions, ${\pi}$-interactions, and van der Waals forces), in-situ chemical reactions inducing chemical crosslinking (the Diels Alder click reactions, Michael reactions, Schiff base reactions, or enzyme-or photo-mediated reactions), and external stimuli (temperatures, pHs, lights, electric/magnetic fields, ultrasounds, or biomolecular species (e.g., enzyme)). Finally, their applications with accompanying therapeutic agents and notable properties used were reviewed as well. Conclusion: Injectable hydrogels, of which network morphology and properties could be tuned, have shown to control the load and release of therapeutic agents, consequently producing significant therapeutic efficacy. Accordingly, they are believed to be successful and promising biomaterials as scaffolds and carriers of therapeutic agents for disease and cancer therapy and tissue engineering.

• 공업화학
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• 제21권1호
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• pp.93-97
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• 2010

친핵성 첨가반응에 의한 극성 용매(NMP, DMSO, DMF, m-cresol etc.)에 용해성을 갖는 이온성 액체(1,3-dimethylimidazolium methylsulfate, I-DMS)로 도핑된 폴리아닐린(PAN/I-DMS)을 합성하였다. 극성 용매 내에서 PAN/I-DMS의 용해도는 3~6 wt%/vol.을 나타내었고, PAN/I-DMS films의 전기전도도는 $10^{-2}{\sim}7S/cm$를 나타내었다. PAN/I-DMS는 HCl로 도핑된 폴리아닐린(PAN/HCl)과 dimethylsulfate (DMS)로 도핑된 폴리아닐린(PAN/DMS)에 비하여 $160^{\circ}C$에서 열적 안정성과 전기 전도성이 우수함을 볼 수 있었다. 극성 용매 내에서의 용해도와 전기 전도도 증가 현상을 극성 sulfonate group과 극성 용매간의 상호 작용으로 설명하였다.

• Journal of Astronomy and Space Sciences
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• 제21권4호
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• pp.343-350
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• 2004

수소와의 충돌에 의한 전하교환은 천체플라즈마의 물리적 특성에 매우 중요한 영향을 미친다. 이 논문에서는 탄소, 질소 및 산소에 대해 전하교환(charge exchange)을 고려하여 약 1,000--80,000K의 온도에서의 충돌이온화평형(collisional ionization equilibrium)상태를 연구하였다. 온도에 따른 이온함량비(ionic abundance fraction)를 기존의 전하교환을 고려하지 않은 경우와 비교하였다. 이 논문에서 계산된 이온함량비는 충돌이온화평형상태의 중온성간물질(warm interstellar medium, $T{\sim}10^4K$)의 분광학적인 특성을 이해하는데 사용될 수 있다. 또한, 산소의 이온화정도(degree of ionization)와 수소의 이온화정도의 비율이 충돌이온화가 중요하지 않은 경우에 잘 알려진 값과 많은 차이가 있음을 발견하였다. 이 차이는 중온성간물질에서의 충돌이온화에 대한 연구가 필요함을 의미한다.

• Biotechnology and Bioprocess Engineering:BBE
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• 제10권2호
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• pp.128-135
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• 2005

Mixed-mode hydrophobic/ionic matrices exhibit a salt-tolerant property for adsorbing target protein from high-ionic strength feedstock, which allows the application of undiluted feedstock via an expanded bed process. In the present work, a new type of mixed-mode adsorbent designed for expanded bed adsorption, Fastline $PRO^{\circledR}$, was challenged for the capture of nattokinase from the high ionic fermentation broth of Bacillus subtilis. Two important factors, pH and ion concentration, were investigated with regard to the performance of nattokinase ad-sorption. Under initial fermentation broth conditions (pH 6.6 and conductivity of 10 mS/cm) the adsorption capacity of nattokinase with Fastline PRO was high, with a maximum capacity of 5,350 U/mL adsorbent. The elution behaviors were investigated using packed bed adsorption experiments, which demonstrated that the effective desorption of nattokinase could be achieved by effecting a pH of 9.5. The biomass pulse response experiments were carried out in order to evaluate the biomass/adsorbent interactions between Bacillus subtilis cells and Fastline PRO, and to demonstrate a stable expanded bed in the feedstock containing Bacillus subtilis cells. Finally, an EBA process, utilizing mixed-mode Fastline PRO adsorbent, was optimized to capture nattokinase directly from the fermentation broth. The purification factor reached 12.3, thereby demonstrating the advantages of the mixed-mode EBA in enzyme separation.

• Bulletin of the Korean Chemical Society
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• 제9권6호
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• pp.368-376
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• 1988

Transition metal PSSA ionomers containing Co(II), Ni(II), Cr(III), Ru(III), and Rh(III) are investigated by IR, Far-IR, UV-Vis and DSC. Reliable IR Spectroscopic criteria are established for assessing the degree of ion-exchange of PSSA ionomers and the local structures around metal cations in them. In the hydrated transition metal PSSA ionomers, the ionic groups are solvated by water molecules and there is no significant interactions between sulfonate group and metal cations. The visible spectra indicated that metal cations are present as [M$(H_2O)_6$]$^{n+}$ with Oh symmetry. Their $T_g$ values increase as the extent of ionic site concentration increases, but there is no direct dependence of $T_g$ on the nature of metal cations or their oxidation states. Thus, the water content in PSSA ionomer is found to have dominant influence on $T_g$ of hydrated transition metal PSSA ionomers. Dehydration of the hydrated transition metal PSSA ionomers results in direct interaction between ionic groups and significant color changes of the ionomers due to the changes of the local structures around metal cations. On the base of spectral data, their local structures are discussed. In case of dehydrated 12.8 and 15.8 mol % transition metal PSSA ionomers, no glass transition is observed in 25-$250^{\circ}C$ region and this is believed to arise from the formation of highly crosslinked structures caused by direct coordination of sulfonate groups of metal cations. In the 6.9 mol % transition metal PSSA ionomers, the glass transition is always observed whether they are hydrated or dehydrated and this is though to be caused by the sufficient segmental mobility of the polymer backbone.

• BMB Reports
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• 제45권8호
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• pp.476-481
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• 2012

Flavodoxin (Fld) has been demonstrated to bind to ferredoxin-NADP$^+$ reductase A (FprA) in Pseudomonas putida. Two residues ($Phe^{256}$, $Lys^{259}$) of FprA are likely to be important for interacting with Fld based on homology modeling. Site-directed mutagenesis and pH-dependent enzyme kinetics were performed to further examine the role of these residues. The catalytic efficiencies of FprA-$Ala^{259}$ and FprA-$Asp^{259}$ proteins were two-fold lower than those of the wild-type FprA. Homology modeling also strongly suggested that these two residues are important for electron transfer. Thermodynamic properties such as entropy, enthalpy, and heat capacity changes of FprA-$Ala^{259}$ and FprA-$Asp^{259}$ were examined by isothermal titration calorimetry. We demonstrated, for the first time, that $Phe^{256}$ and $Lys^{259}$ are critical residues for the interaction between FprA and Fld. Van der Waals interactions and hydrogen bonding were also more important than ionic interactions for forming the FprA-Fld complex.

• Membrane and Water Treatment
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• 제10권2호
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• pp.139-148
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• 2019

In this study, the removal of MB from saline solutions was evaluated by two methods by adsorption and electrodialysis; the adsorption of the mixture dye/salt on dried orange peel waste (OPW) was studied in batch method. In this study the biosorption of cationic dye by OPW was investigated as a function of initial solution pH, and initial salt (sodium chloride) concentration. The maximal dye uptake at $pH{\geq}3.6$ in the absence and in the presence of salt and the dye uptake diminished considerably in the presence of increasing concentrations of salt up to 8 g/L. The Redlich Peterson and Langmuir were the most suitable adsorption models for describing the biosorption equilibrium data of the dye both individually and in salt containing medium. As well, this work deals with the electrodialysis application to remove the dye. Synthetic solutions were used for the investigation of the main operational factors affecting the treatment performance; such as applied voltage, pH, initial dye concentration and ionic strength. The experimental results for adsorption and electrodialysis confirmed the importance of electrostatic interactions on the dye. The electrodialysis process with standard ion exchange membranes enabled efficient desalination of cationic dye solutions; there are two main factors in fouling: electrostatic interaction between cations of dyes and the fixed charged groups of the CEM, and affinity interactions.