• 한국기계가공학회지
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• 제8권1호
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• pp.43-47
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• 2009

Recently, an approach for nano-scale material deformation has been developed that couples the atomistic and continuum approaches using Finite Element Method (FEM) and Molecular Dynamics (MD). However, this approach still has problems to connect two approaches because of the difference of basic assumptions, continuum and atomistic modeling. To solve this problem, an alternative way is developed that connects the QuasiMolecular Dynamics (QMD) and molecular dynamics. In this paper, we suggest the way to make and validate the MD-QMD coupled model.

• Macromolecular Research
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• 제14권4호
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• pp.461-465
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• 2006

Two types of injectable system using thermosensitive chitosan (chitosan-g-NIPAAm), hydrogel and microparticles (MPs)-embedded hydrogel were developed as drug carriers for controlled release and their pharmaceutical potentials were investigated. 5-Fluorouracil (5-FU)-loaded, biodegradable PLGA MPs were prepared by a double emulsion method and then simply mixed with an aqueous solution of thermosensitive chitosan at room temperature. All 5-FU release rates from the hydrogel matrix were faster than bovine serum albumin (BSA), possibly due to the difference in the molecular weight of the drugs. The 5-FU release profile from MPs-embedded hydrogel was shown to reduce the burst effect and exhibit nearly zero-order release behavior from the beginning of each initial stage. Thus, these MPs-embedded hydrogels, as well as thermosensitive chitosan hydrogel, have promising potential as an injectable drug carrier for pharmaceutical applications.

• Bulletin of the Korean Chemical Society
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• 제23권3호
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• pp.417-422
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• 2002

Comparison studies of the Quantitative Structure Activity Relationship (QSAR) methods with new imidazo-quinolinedione derivatives were conducted using Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA), and the Hologram Quantitative Structure Activity Relationship (HQSAR). When the CoMFA crossvalidation value, q2, was 0.625, the Pearson correlation coefficient, r2, was 0.973. In CoMSIA, q2 was 0.52 and r2 was 0.979. In the HQSAR, q2 was 0.501 and r2 was 0.924. The best result was obtained using the CoMSIA method according to a comparison of the calculated values with the real in vitro cytotoxic activities against human ovarian cancer cell lines.

• Elastomers and Composites
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• 제33권2호
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• pp.110-116
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• 1998

A new technology was introduced to the emulsion polymerization. It is the ultrasonic activation method which replaced a chemical initiator and the environmentally benign process. In this study, free radicals were produced by a pulse type ultrasound energy irradiation, then polystyrene latex was polymerized without chemical initiator. With ultrasonic energy density, the degree of polymerization, average molecular weight, and particle size were increased, but the polydispersity index for the molecular weight and the particle size were decreased. The optimum condition of emulsifier concentration and temperature was found to be 1.0 wt.% SDS and $40^{\circ}C$, respectively. As a result, the emulsion polymerization process without chemical initiator was proved to be comparable to common latex properties such as average molecular weight, molecular weight distribution, particle size, etc.

• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.3047-3051
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• 2014

In this paper, we describe a new method for the selective extraction and quantification of glutathione (GSH) using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) and maleimide-presenting gold nanoparticles (Mal-AuNPs). Our strategy utilizes the Michael addition to selectively extract GSH, from chosen samples, onto the maleimide of Mal-AuNPs. After the extraction step, the GSH bound to the AuNPs was analyzed by MALDI-TOF MS in the presence of an internal standard which was prepared by reacting Mal-AuNPs with isotope-labeled GSH ($GSH^*$). The $GSH^*$ has the same structure as GSH but a higher molecular weight, and therefore, enables absolute quantification of GSH by comparing the mass signal intensities of the GSH- and $GSH^*$-conjugated alkanethiols. Our strategy was verified by analyzing GSH-spiked fetal bovine serum and NIH 3T3 cells.

• Bulletin of the Korean Chemical Society
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• 제25권6호
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• pp.829-832
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• 2004

The pure product of 2,3-diaminophenazine was prepared by the enzyme-catalyzed reaction of ophenylenediamine-$H_2O_2$-horseradish peroxidase and characterized by UV/Vis spectroscopy, IR spectroscopy and NMR spectroscopy. The electrochemical behaviour of 2,3-diaminophenazine on the glassy carbon electrode was studied. The interaction between 2,3-diaminophenazine and deoxyribonucleic acid was studied by cyclic voltammetry method and UV/Vis spectroscopy, which indicated that the interaction between them is intercalation. The influence of reacting time was also studied. The binding ratio of the 2,3-diaminophenazine-DNA complex is calculated to be 1 : 2 and the binding constant is to be $5.07{\times} 10^3L{\cdot}mol^{-1}$ at room temperature.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 춘계학술대회
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• pp.1558-1563
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• 2004

This work applies the nonequilibrium molecular dynamics simulation method to study a Lennard-Jones liquid thin film suspended in the vapor and calculates the thermal conductivity by linear response function. As a preliminary test, the thermal conductivity of pure argon fluid are calculated by nonequilibrium molecular dynamics simulation. It is found that the thermal conductivity decrease with decreasing the density. When both argon liquid and vapor phase are present, the effects of the system temperature on the thermal conductivity are investigated. It can be seen that the thermal conductivity of liquid-vapor interface is constant with increasing the temperature

• 대한기계학회논문집A
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• 제31권2호
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• pp.237-244
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• 2007

In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N $\sigma$ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2008년도 추계학술대회B
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• pp.2723-2728
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• 2008

The present study is numerically and experimentally performed to reveal the pumping characteristics of a helical-type molecular drag pump (HTDP) in the molecular transition flow region. In the experimental study, the pressures are measured simultaneously at the 5 positions along the helical channel of rotor under various conditions of outlet pressure and throughputs, and nitrogen is used as test gas. The outlet pressure is in the range of 26-533 Pa. As results, the local pressure changes are checked corresponding to the various outlet pressure and throughput of HTDP. In the numerical study, Navier-Stokes equations with slip boundary conditions are employed (Re< 1000, Kn< 0.1). The local pressure distribution and the pumping speed are calculated. The numerical results are compared with the experimental results. The numerically computed value agrees with the experimental data within an error of approximately 5%.

• Bulletin of the Korean Chemical Society
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• 제18권4호
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• pp.415-424
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• 1997

Conformational flexibilities of the GlcNAc(β1,3)Gal(β)OMe are investigated through NMR spectroscopy and molecular modeling. Adiabatic energy map generated with a dielectric constant of 50 contains three local minima. All of the molecular dynamics simulations on three local minimum energy structures show fluctuations between two low energy structures, N2 at φ=80° and ψ=60° and N3 at φ=60° and ψ=-40°. We have presented adequate evidences to state that GlcNAc(β1,3)Gal(β)OMe exists in two conformationally discrete forms. Two state model of N2 and N3 conformers with a population ratio of 40:60 is used to calculate the effective cross relaxation rate and reproduces the experimental NOEs very well. Molecular dynamics simulation in conjunction with two state model proves successfully the dynamic equilibrium existed in GlcNAc(β1,3)Gal(β)OMe and can be considered as a powerful method to analyze the motional properties in the structure of carbohydrate. This observation also cautions against the indiscriminate use of a rigid model to analyze NMR data.