• Journal of Microbiology and Biotechnology
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• 제25권8호
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• pp.1328-1338
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• 2015

Years of research have shown that the application of microorganisms increases the compressive strength of cement-based material when it is cured in a culture medium. Because the compressive strength is strongly affected by the hydration of cement paste, this research aimed to investigate the role of the microorganism Sporosarcina pasteurii in hydration of cement paste. The microorganism's role was investigated with and without the presence of a urea-CaCl₂ culture medium (i.e., without curing the specimens in the culture medium). The results showed that S. pasteurii accelerated the early hydration of cement paste. The addition of the urea-CaCl₂ culture medium also increased the speed of hydration. However, no clear evidence of microbially induced calcite precipitation appeared when the microorganisms were directly mixed with cement paste.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.103-113
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• 2014

Hydrophobicity is the key concept to understand the role of water in protein folding, protein self-assembly, and protein-ligand interaction. Conventionally, hydrophobicity of amino acids in a protein has been argued based on hydrophobicity scales determined for individual free amino acids, assuming that those scales are unaltered when amino acids are embedded in a protein. Here, we investigate how the hydrophobicity of constituent amino acids depends on the protein context, in particular, on the total charge and secondary structures of a protein. To this end, we compute and analyze the hydration free energy - free energy change upon hydration quantifying the hydrophobicity - of three short proteins based on the integral-equation theory of liquids. We find that the hydration free energy of charged amino acids is significantly affected by the protein total charge and exhibits contrasting behavior depending on the protein net charge being positive or negative. We also observe that amino acids in the central ${\beta}$-strand sandwiched by ${\beta}$-sheets display more enhanced hydrophobicity than free amino acids, whereas those in the ${\alpha}$-helix do not clearly show such a tendency. Our results provide novel insights into the hydrophobicity of amino acids, and will be valuable for rationalizing and predicting the strength of water-mediated interaction involved in the biological activity of proteins.

• Bulletin of the Korean Chemical Society
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• 제12권1호
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• pp.61-67
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• 1991

Conformational free energy calculations using an empirical potential function and the hydration shell model (a program CONBIO) were carried out on the neutral L-ascorbic acid (AA) in the unhydrated and hydrated states. The conformational energy was minimized from starting conformations which included possible conformations of six torsion angles in the molecule. The conformational entropy of each low energy conformation in both states was computed using a harmonic approximation. From the analysis of conformational free energies for AA in both states, intramolecular hydrogen bonds (HBs) are proved to be an essential factor in stabilizing the overall conformations, and cause the conformations in both states to be quite different from those in crystal. In the case of hydrated AA, there is a competition between HBs and hydration, and the hydration around the two hydroxyl groups attached to the acyclic side chain forces the molecule to form less stable HBs. The hydration affects strongly the conformational energy surfaces of AA. Several feasible conformations obtained in this work indicate that there exists an ensemble of several conformations in aqueous solution. The calculated probable conformations for the rotation about the C5-C6 bond of the acyclic side chain are trans and gauche +, which are in good agreement with results of NMR experiment.

• 한국생물물리학회:학술대회논문집
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• 한국생물물리학회 1998년도 학술발표회
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• pp.22-22
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• 1998

Conformational energy calculations have been carried out for proline-containing alanine-based pentadecapeptides with the sequence Ac-(Ala)/sun n/-Pro-(Ala)$_{m}$-NHMe (n ＋ m = 14), in order to figure out the positional preference of proline in $\alpha$-helices. The conformational energy was computed a sum of the potential energy (ECEPP/3) and the hydration free energy computed by the hydration shell model.(omitted)d)

• The Korean Journal of Ceramics
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• 제5권1호
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• pp.35-39
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• 1999

For many years, alkali activated blast furnace slag cement containing no ordinary portland cement has received much attention in the view of energy saving and its many excellent properties. We examined the structural change of slag glass which was activated by alkali metal compounds using IR spectroscopy. The properties of hydrated products and unhydrated slag grains was characterized by XRD and micro-conduction calorimeter. Ion concentration change in the liquid during the hydration of blast furnace slag was also studied to investigated the hydration mechanism.

• 한국재료학회지
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• 제22권11호
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• pp.598-603
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• 2012

MgO based cement for the low-temperature calcination of magnesite required less energy and emitted less $CO_2$ than the manufacturing of Portland cements. Furthermore, adding reactive MgO to Portland-pozzolan cement can improve their performance and also increase their capacity to absorb atmospheric $CO_2$. In this study, the basic research for magnesia cement using $MgCO_3$ and magnesium silicate ore (serpentine) as starting materials was carried out. In order to increase the hydration activity, $MgCO_3$ and serpentinite were fired at a temperature higher than $600^{\circ}C$. In the case of $MgCO_3$ as starting material, hydration activity was highest at $700^{\circ}C$ firing temperature; this $MgCO_3$ was completely transformed to MgO after firing. After the hydration reaction with water, MgO was totally transformed to $Mg(OH)_2$ as hydration product. In the case of using only $MgCO_3$, compressive strength was 35 $kgf/cm^2$ after 28 days. The addition of silica fume and $Mg(OH)_2$ led to an enhancements of the compressive strength to 55 $kgf/cm^2$ and 50 $kgf/cm^2$, respectively. Serpentine led to an up to 20% increase in the compressive strength; however, addition of this material beyond 20% led to a decrease of the compressive strength. When we added $MgCl_2$, the compressive strength tends to increase.

• Computers and Concrete
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• 제14권3호
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• pp.247-262
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• 2014

Partial replacement of Portland cement by slag can reduce the energy consumption and $CO_2$ emission therefore is beneficial to circular economy and sustainable development. Compressive strength is the most important engineering property of concrete. This paper presents a numerical procedure to predict the development of compressive strength of slag blended concrete. This numerical procedure starts with a kinetic hydration model for cement-slag blends by considering the production of calcium hydroxide in cement hydration and its consumption in slag reactions. Reaction degrees of cement slag are obtained as accompanied results from the hydration model. Gel-space ratio of hardening slag blended concrete is determined using reaction degrees of cement and slag, mixing proportions of concrete, and volume stoichiometries of cement hydration and slag reaction. Furthermore, the development of compressive strength is evaluated through Powers' gel-space ratio theory considering the contributions of cement hydration and slag reaction. The proposed model is verified through experimental data on concrete with different water-to-binder ratios and slag substitution ratios.

• Structural Engineering and Mechanics
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• 제76권5호
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• pp.591-598
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• 2020

Ultrasonic waves provide a non-destructive and sensitive way to monitor the concrete hydration. However, limited works are reported to monitor the evolution of the mechanical parameter at early ages. In this study, modified piezoelectric aggregates are embedded inside a concrete beam to excite and receive primary waves. A hydration index, namely, the variation of ultrasonic waveform (VUW) is developed to characterize the variation of the transmitted waves during the hydration process. The recorded hydration indices are compared with the compressive strength measured by destructive test at different ages. The results show that the VUW is closer to the compressive strength than the other two traditional hydration indices, ultrasonic velocity and wave packet energy. The proposed VUW provides a simple and accurate way to monitor the concrete hydration at early ages.

• 약학회지
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• 제36권6호
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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.

• Bulletin of the Korean Chemical Society
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• 제14권2호
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• pp.262-265
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• 1993

Conformational free energy calculations using an empirical potential function and a hydration shell model (program CONBIO) were carried out on antifungal agent fluconazole in the unhydrated and hydrated states. The initial geometry of fluconazole was obtained from two minimized fragments of it using a molecular mechanics MMPMI and followed by minimizing with a semiempirical AM1 method. In both states, the feasible conformations were obtained from the calculations of conformational energy, conformational entropy, and hydration free energy by varying all the torsion angles of the molecule. The intramolecular hydrogen bonds of isopropyl hydroxyl hydrogen and triazole nitrogens and the structural flexibility are of significant importance in stabilizing the conformations of fluconazole in both states. Hydration is proved to be one of the essential factors in stabilizing the overall conformation in aqueous solution. Two F atoms of phenyl ring are not identified as an essential key in determining the stable conformations and may be responsible for the interaction with the receptor of fluconazole.