• Interdisciplinary Bio Central
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• v.2 no.2
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• pp.6.1-6.5
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• 2010

Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand binding: FMO method provides useful interaction-analysis tools such as IFIE, CAFI and FILM. FMO calculations can provide not only binding energies, which are well correlated with experimental binding affinity, but also QSAR descriptors. In addition, FMO-derived charges improve the descriptions of electrostatic properties and the correlations between docking scores and experimental binding affinities. These calculations can be performed by the ABINIT-MPX program and the calculation results can be visualized by its proper BioStation Viewer. The acceleration of FMO calculations on various computer facilities is ongoing, and we are also developing methods to deal with cytochrome P450, which belongs to the family of drug metabolic enzymes.

• Journal of Photoscience
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• v.7 no.2
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• pp.63-66
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• 2000

A study of the interaction between lysozyme and phospholipid liposomes is essential for a systematic approach for understanding the action mechanism of lysozyme. So we want to clarify the interactions of lysozyme with phospholipid liposmes. We observed that lysozyme more interacts with negatively charged liposomes than with neutral liposome. More hydroxy groups of the phospholipid was very important on that interactions. We recognized the importance of electrostatic interactions in the process of fusion induced by lysozyme. As indicated by UV/Vis experiments, leakage and fusion are two uncoupled process.

• Proceedings of the Materials Research Society of Korea Conference
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• 2011.05a
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• pp.9.2-9.2
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• 2011

Ultrathin polyelectrolyte (PE) multilayer films prepared by the versatile layer-by layer (LbL) assembly method have been utilized for the preparation of light-emitting diodes, electrochromic, membrane, and drug delivery system, as well as for selective area patterning and particle surface modification because the various materials with specific properties can be inserted into the film with nano-level thickness irrespective of the size or the shape of substrate. Since the introduction of the LbL technique in 1991 by Decher and Hong, various hydrophilic materials can be inserted within LbL films through complementary interactions (i.e., electrostatic, hydrogen-bonding or covalent interaction). In this study, it is demonstrated that LbL SA multilayer films based on nucleophilic substitution reaction can allow the preparation of the highly efficient magnetic and/or optical films and nonvolatile memory devices.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.180-180
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• 2006

A novel preparation method for core/shell nanoparticles with protein drug-loaded lipid core was designed and characterized. The lipid core is composed of lecithin and protein drug and the polymeric shell is composed of Pluronics (poly (ethylene oxide)-poly (propylene oxide)-poly(ethylene oxide) triblock copolymer, F-127 For the application of core/shell nanoparticles as a protein drug carrier, lysozyme and Vascular Endothelial Growth Factor (VEGF) were loaded into the core/shell nanoparticles by electrostatic interaction and the drug release pattern was observed by manipulating the polymeric shell.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.302-302
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• 2006

Nanoaggregates of triple hydrophilic block copolymers comprised of poly(ethylene oxide), poly(sodium 2-acrylamido)-2-methylpropanesulfonate), and poly(methacrylic acid) (PEO-PAMPS-PMAA) and the cationic surfactant, dodecyltrimethylammonium chloride (DTAC) have been fabricated. The formation of $^{\circ}^{\circ}$the nanoaggregates is based on electrostatic interaction of sulfonate and carboxylate groups of PAMPS and PMAA blocks with the cationic surfactant, which results in insolubilization of these blocks. The formation of micelle is observed by dynamic light scattering measurements. Binding of DTAC to the anionic blocks of PEO-PAMPS-PMAA is confirmed by electrophoresis measurements.

• Bulletin of the Korean Chemical Society
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• v.29 no.1
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• pp.104-110
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• 2008

Poly(allylamine) hydrochloride is a weak cationic polyelectrolyte that exhibits different aggregation properties at different solution pH values and aging times. Specifically, after several days aging in a pH 3 buffer, less than 1 mg/mL poly(allylamine) hydrochloride became turbid, and the hydrodynamic radius increased with a single diffusion mode. However, the hydrodynamic radius did not change at high concentrations. The dynamic processes of polymer aggregations at different pH values were verified by a light scattering and zeta-potential apparatus. The major interaction was caused by the capturing of counterions by the polyelectrolyte, which generates electrostatic, hydrophobic and cation-p interactions.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.28 no.1
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• pp.72-80
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• 2004

Steady flow of an ER (electro-rheological) fluid in a two-dimensional electrode channel is studied by using FEM. Hydrodynamic interactions between the particles and the fluid are calculated by solving the Navier-Stokes equation combined with the equation of motion for each particle, where the multi-body electrostatic interaction is described by using point-dipole model. Motion of the particles in the ER fluid is elucidated in conjunction with the mechanisms of the flow resistance and the increase of viscosity. The ER effects have been studied by varying the Mason number and volume fraction of particles. These parameters have an influence on the formation of the chains resulting in the changes of the fluid velocity and the effective viscosity of ER fluids.

• Advances in environmental research
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• v.6 no.3
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• pp.217-227
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• 2017

In this study, the elimination of $Ni^{2+}$ using 13X sorbent due to an electrostatic interaction was reported. The significant factors including pH, time and 13X sorbent amount were investigated using Box-Behnken design (BBD). In the optimum experimental conditions, the linear rang and limit of detection of the proposed method were 0.1-20 and $0.102mg\;L^{-1}$, respectively. The precision as RSD% was 1.3% for concentration of $2mg\;L^{-1}$. Concerning the excellent recoveries in a short time with highly efficient sample clean-up and removal, this method may be a very powerful and innovative future sample removal technique. To the best of our knowledge, this is the first report on using BBD for optimizing the parameters affected the removal of $Ni^{2+}$ by 13X zeolite sorbent.

• Macromolecular Research
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• v.14 no.6
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• pp.603-609
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• 2006

Tricyanopyrrolidene chromophores were prepared in order to compare their macroscopic nonlinear optical (NLO) properties with a conjugated structure through the long molecular axis. A thiophene or phenyl ring was tethered to an ethylenic bond; it may act as a lateral moiety to disrupt the planarity of a chromophore and lessen the electrostatic interaction. Thin film composites of these chromophores dissolved in amorphous polycarbonate (APC) were fabricated. Real time pole and probe method was employed to investigate the change of electro-optic (EO) signal during poling. The EO properties and their relaxation behaviors of the guest-host systems containing newly synthesized chromophores were investigated in detail.

• Textile Coloration and Finishing
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• v.18 no.1
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• pp.28-32
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• 2006

A multi-layer of the dye, natural colorant Berberine, was successfully developed by the self-assembly deposition from water-soluble cationic dye(Berberine chloride) and anionic polyelectrolyte PSS(Polysodium 4-styrenesulfonate) in aqueous solution via electrostatic attraction. The corresponding results on multi-layer were characterized by UV-Vis absorbance measurements. The growth of multi-layer formed by the sequential interaction was also determined. The findings measured by UV-Vis spectrophotometer showed that the bilayer deposition characteristic was linear and highly reproducible from layer to layer.