• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3291-3296
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• 2010

A gelastatins (1), natural MMP inhibitors, and their hydroxamate analogues (2) in TACE enzyme evaluated for discovery of potent TACE inhibitors. We have employed molecular dynamics simulations to compute the relative free energy of hydration and binding to TACE for gelastatin (1) and its hydroxamate analogue (2). The relative free energy difference is directly described in this article using the free energy perturbation approach as a means to accurately predict the TACE inhibitor of gelastatin analogues. The results show that the good agreement between the experimental and theoretical relative free energies of binding, gelastatin hydroxamate (2) binds stronger to TACE by -3.37 kcal/mol. The desolvation energy costs significantly reduced binding affinity, hydroxamate group associated with high desolvation energy formed strong favorable interactions with TACE with more than compensated for the solvation costs and therefore led to an improvement in relative binding affinity.

• Journal of the Korean Ceramic Society
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• v.43 no.11 s.294
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• pp.728-733
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• 2006

The equilibrium or growth shape of ceramic materials is classified largely into two categories according to the thermodynamic conditions imposed. One is a polyhedral shape where the surface free energy is anisotropic, and the other a spherical shape where the surface free energy is isotropic. In the case of grains with a polyhedral shape of anisotropic surface free energy, socalled abnormal grain growth usually takes place due to a significant energy barrier for a growth unit to be attached to the crystal surface. In the case of grains with a spherical shape of isotropic surface free energy, however, normal grain growth with a uniform size distribution takes place. In this contribution, the state-of-the-art of our current understanding of the relationship between the crystal shape and the microstructure evolution during the sintering of ceramic materials in the presence of a liquid phase was discussed.

• KIEAE Journal
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• v.4 no.4
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• pp.19-26
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• 2004

The purpose of this study was to evaluate the thermal environment of present state and energy consumption and to verify the improvement of energy performance applying free cooling in 5ESS-2000 telecommunication equipment room. Analysis program is used the DOE-2.1E and commercial CFD code, Star-CD. The results of the simulation show that free cooling could reduce 42.1% of cooling energy, increase 48.5% of heating energy because introduced outdoor air must heating and humidification. Therefore free cooling could reduce yearly 34,609.9 kWh of heating and cooling energy and this is reaching to 21.6% of total energy.

• YAKHAK HOEJI
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• v.36 no.6
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• pp.518-528
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• 1992

To determine the optimal conformation of sulfonylureas, the correlation between conformation and hypoglycemic activity of the two sulfonylureas of tolbutamide and chlorpropamide as hypoglycemic agent was studied using an empirical potential function (ECEPP/2) and the hydration shell model in the unhydrated and hydrated states. The conformational energy was minimized from several starting conformations with possible torsion angles in each molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecules in aqueous solution, the contribution of water-accessible volume of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of two sulfonylureas, it could be suggested that the hydration of sulfonylurea moiety is related to increase the hypoglycemic activity. From the calculation results, it was known that the conformational entropy is the major contribution to stabilize the low-free-energy conformations of two sulfonylureas in unhydrated state. Whereas, in hydrated state, the hydration free energy largely contributes to the total free energies of low-free-energy conformations of tolbutamide and conformational entropy contributes to stabilize the low-free-energy conformations of chlorpropamide. The torsion angles from phenyl ring to urea moiety of the low-free-energy conformations of the two sulfonylureas were shown the nearly regular trend. On the basis of these results, the conformation exhibiting the optimal hypoglycemic activity of sulfonylureas and the binding direction to pancreatic receptor site A could be predicted. Also, according to the side chain lengthening of urea moiety, tolbutamide showed various conformational change. Therefore, steric effect may be important factor in the interaction between sulfonylureas and the putative pancreatic receptor.

• Transactions of the Korean Society for Noise and Vibration Engineering
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• v.12 no.4
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• pp.272-279
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• 2002

The time-dependent frequency and energy of free vibration of the spagetti problem, that is the axially moving continuum with time-varying length, are investigated. Exact expressions for the natural frequency and time-varying vibration energy are derived by dealing with traveling waves. The vibration period increases with increasing length, but the free vibration energy decreases. When the string undergoes retraction, the vibration energy increases with time. The free response of the time-varying string is represented by superposing two traveling waves.

• Carbon letters
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• v.1 no.1
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• pp.1-5
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• 2000

The effect of surface free energy on the positive temperature coefficient (PTC) of carbon black/thermoplastic resin composites was investigated. The thermoplastic resins such as EVA, LDPE, LLDPE and HDPE were used with the addition of 30 wt.% of the carbon black. The surface free energy of the composites was studied in the context of two-liquid contact angle measurements, i.e., deionized water and diiodomethane. It was observed that the resistivity on PTC composites Was greatly increased near the crystalline melting temperature, due to the thermal expansion of polymeric matrix. From the experimental results, it was proposed that the decrease of surface free energy induced by interactions between carbon black surfaces and polymer chains is an important factor to the fabrication of a PTC composite made of carbon black and polymeric matrix.

• Bulletin of the Korean Chemical Society
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• v.12 no.5
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• pp.495-499
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• 1991

The changes in the free energy and hydration free energy of N-acetyl-N'-methylalaninamide in the unhydrated and hydrated states were calculated with ECEPP/2 and the hydration shell model. The configurational entropy change of each conformation in both states were computed by a harmonic method. To understand the hydration structure of each hydrated conformation, the hydration-shell coordination numbers of functional. groups of the molecule were estimated from water-accessible volumes, and the contributions of water-accessible volume and polarization of each group to the hydration free energy were analyzed. The results show a reasonable agreement with those of recent theoretical studies and experiments.

• Bulletin of the Korean Chemical Society
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• v.21 no.12
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• pp.1207-1212
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• 2000

The free energy simulation technique is used to evaluate the relative binding affinity of a set of hydroxyethylene isostere inhibitors of the HIV-1 protease. The binding reactions and an alchemical mutation construct the thermodynamic cycle, which reduces the free energy difference of the binding interactions into that of the alchemical processes. In the alchemical process, a methyl group is mutated into a hydrogen atom. Albeit the change is a small perturbation to the inhibitor-protease complex, it results in 25 fold difference in the binding constants. The simulation reproduces the experimentally measured binding affinities within 2% of the free energy difference. The protonation state of the catalytic aspartic acid residues is also investigated through the free energy simulations.

• Journal of the Korean Society for Precision Engineering
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• v.16 no.12
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• pp.198-203
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• 1999

In this study, chip-tool friction and shear characteristics of cold drawn free machining steels in turning were assessed. To do this, a newly developed equivalent oblique cutting model was adopted. And for comparison with those of free machining steels, chip-tool friction and shear characteristics of conventional carbon steels were also investigated. The Pb-S free machining steel shows superior machinability to others. In case of the Bi-S free machining steel, the shear stress and the specific friction energy are relatively lower than those of conventional carbon steels, but its shear strain is relatively high, so it does not show any remarkable improvement of machinability.

• Journal of the Korean Solar Energy Society
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• v.38 no.1
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• pp.45-55
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• 2018

Environmentally benign lead-free solder coated ribbon (e. g. SnCu, SnZn, SnBi${\cdots}$) has been intensively studied to interconnect cells without lead mixed ribbon (e. g. SnPb) in the crystalline silicon(c-Si) photovoltaic modules. However, high melting point (> $200^{\circ}C$) of non-lead based solder provokes increased thermo-mechanical stress during its soldering process, which causes early degradation of PV module with it. Hence, we proposed low-temperature conductive paste (CP) based tabbing method for lead-free ribbon. Modules, interconnected by the lead-free solder (SnCu) employing CP approach, exhibits similar output without increased resistivity losses at initial condition, in comparison with traditional high temperature soldering method. Moreover, 400 cycles (2,000 hour) of thermal cycle test reveals that the module integrated by CP approach withstands thermo-mechanical stress. Furthermore, this approach guarantees strong mechanical adhesion (peel strength of ~ 2 N) between cell and lead-free ribbons. Therefore, the CP based tabbing process for lead free ribbons enables to interconnect cells in c-Si PV module, without deteriorating its performance.