• Bulletin of the Korean Chemical Society
• /
• 제14권4호
• /
• pp.491-496
• /
• 1993

A class A ${\beta}$-lactamase from Staphylococcus aureus PC1 complexed with 3R,5R-clavulanate is studied. The starting geometry for the computation is the crystal structure of the ${\beta}$-lactamase. Docking of the clavulanate to the enzyme is done exploiting the requirements of electrostatic and shape complementarity between the enzyme and clavulanate. This structure is then hydrated by water molecules and refined by energy minimization and short molecular dynamics simulation. In the energy refined structure of this complex, the carboxyl group of the clavulanate is hydrogen bonded to Lys-234, and the the carbonyl carbon atom of the clavulanate is adjacent to the $O_{\gamma}$ of Ser-70. It is found that a crystallographic water molecule initially located at the oxyanion hole, which is formed by the two -NH group of Ser-70 and Gln-237, is replaced by the carbonyl oxygen atom of the 3R,5R-clavulanate after docking and energy reginement. The crystallographic water molecules are proved to be important in ligand binding. Glu-166 residue is found to be repulsive to the binding of clavulanate, which is in agreement with experimental observation. Arg-244 residue is found to be important to the binding of clavulanate as well as to interaction with C2 side chain of the clavulanate. The electron density redistribution of the clavulanate on binding to the ${\beta}$-lactamase in studied by an ab initio quantum-mechanical calculation. A significant redistribution of electron density of the clavulanate is induced by the enzyme, toward the enzyme, toward the transition state of the enzymatic reaction.

• Bulletin of the Korean Chemical Society
• /
• 제21권5호
• /
• pp.510-514
• /
• 2000

Molecular hydrogen dimer, ($H_2)_2$ is a weakly bound van der Waals complex. The configuration of two hydrogen molecules and the potential well structure of the dimer have been the subjects of various studies among chemists and astrophysicists. In this study, we used DFT, MCG2, and MCG3 methods to determine the structure and energy of the molecular hydrogen dimer. We compared the results with previously reported ab initio method results. The ab initio results were also recalculated for comparison. All optimized geometries obtained from the MP2 and DFT methods are T-shaped. The H-H bond lengths for the dimer are almost the same as those of monomer. The center-to-center distance depeds on the levels of theory and the size of the basis sets. The bond lengths of the $H_2$ molecule from the MCG2 and MCG3 methods are shown to be in excellent agreement with the experimental value. The geometry of optimized dimer is T-shaped, and the well depths for the dimerization potential are very small, being 23 $cm-^1$ and 27 $cm-^1$ at the MCG2 and MCG3 levels, respectively. In general the MP2 level of theory predicts stronger van der Waals than the DFT, and agrees better with the MCG2 and MCG3 theories.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
• /
• 제16권10호
• /
• pp.889-894
• /
• 2004

Infrared (IR) detectors are widely used for many applications, such as temperature measurement, intruder and fire detection, robotics and industrial equipment, thermoelstic stress analysis, medical diagnostics, and chemical analysis. Quantum detectors commonly need to be refrigerated below 80 K, and thus a cooling system should be equipped together with the detector system. The cooling load, which should be removed by the cooling system to maintain the nominal operating temperature of the detector, critically depends on the insulation efficiency of the cryochamber housing the detector. Thermal analysis of cryochamber includes the conduction heat transfer through a cold well, the gases conduction and gas outgassing, as well as radiation heat transfer, The transient cooling characteristics of an infrared detector cryochamber are investigated experimentally in the present study. The transient cooling load increases as the gas pressure is increased. Gas pressure becomes significant as the cooling process proceeds. Cool down time is also increased as the gas pressure is increased. It is also found that natural convection effects on cool down time become significant when the gas pressure is increased.

• Nuclear Engineering and Technology
• /
• 제51권3호
• /
• pp.676-682
• /
• 2019

After the Fukushima Daiichi accident, there has been an increasing preference for passive safety features in the nuclear power industry. Some passive safety systems require limited active components to trigger subsequent passive operation. Under very serious accident conditions, passive safety features could be rendered inoperable or damaged. This study evaluates (i) the performance and effectiveness of the passive safety features of iPOWER (innovative Power Reactor), and (ii) whether a severe accident condition could be reached if the passive safety systems are damaged, namely the case of heat exchanger tube rupture. Analysis results show that the reactor coolant system remains in the hot shutdown condition without operator actions or electricity for over 72 h when the passive auxiliary feedwater systems (PAFSs) are operable without damage. However, heat exchanger tube rupture in the PAFS leads to core damage after about 18 h. Such results demonstrate that, to enhance the safety of iPOWER, maintaining the integrity of the PAFS is critical, and therefore additional protections for PAFS are necessary. To improve the reliability of iPOWER, additional battery sets are necessary for the passive safety systems using limited active components for accident mitigation under such extreme circumstances.

• Journal of the Korean Wood Science and Technology
• /
• 제47권4호
• /
• pp.442-450
• /
• 2019

Despite its potential as a renewable source for fuels and chemicals, lignin valorization still faces technical challenges in many aspects. Overcoming such challenges associated with the chemical recalcitrance of lignin can provide many opportunities to innovate existing and emerging biorefineries. In this work, we leveraged a biomass genetic engineering technology to produce phenolic aldehyde-rich lignin structure via downregulation of cinnamyl alcohol dehydrogenase (CAD). The structurally altered lignin obtained from the Arabidopsis thaliana CAD mutant was pyrolyzed to understand the effect of structural alteration on thermal behavior of lignin. The pyrolysis was conducted at 400 and $500^{\circ}C$ using an analytical pyrolyzer connected with GC/MS and the products were systematically analyzed. The results indicate that aldehyde-rich lignin undergoes fragmentation reaction during pyrolysis forming a considerable amount of C6 units. Also, it was speculated that highly reactive phenolic aldehydes facilitate secondary repolymerization reaction as described by the lower yield of overall phenolic compounds compared to wild type (WT) lignin. Quantum mechanical calculation clearly shows the higher electrophilicity of transgenic lignin than that of WT, which could promote both fragmentation and recondensation reactions. This work provides mechanistic insights toward biomass genetic engineering and its application to the pyrolysis allowing to establish sustainable biorefinery in the future.

• The Bulletin of The Korean Astronomical Society
• /
• 제43권2호
• /
• pp.40.4-41
• /
• 2018

The current 'standard model' of cosmology provides a minimal theoretical framework that can explain the gaussian, nearly scale-invariant density perturbations observed in the CMB to the late time clustering of galaxies. However accepting this framework, requires that we include within our cosmic inventory a vacuum energy that is ~122 orders of magnitude lower than Quantum Mechanical predictions, or alternatively a new scalar field (dark energy) that has negative pressure. An alternative approach to adding extra components to the Universe would be to modify the equations of Gravity. Although GR is supported by many current observations there are still alternative models that can be considered. Recently there have been many works attempting to test for modified gravity using the large scale clustering of galaxies, ISW, cluster abundance, RSD, 21cm observations, and weak lensing. In this work, we compare various modified gravity models using cosmic shear data from the Deep Lens Survey as well as data from CMB, SNe Ia, and BAO. We use the Bayesian Evidence to quantify the comparison robustly, which naturally penalizes complex models with weak data support. In this talk we present our methodology and preliminary results that show f(R) gravity is mildly disfavoured by the data.

• Journal of the Korean Magnetic Resonance Society
• /
• 제25권2호
• /
• pp.24-32
• /
• 2021

Two new sesterterpenes, including a known sesterterpene, were isolated from the marine sponge Haliclona sp. collected in the Gageo island, Korea. One of the new sesterterpenes (1) was an unusual compound possessing a spiroketal moiety and the other (2) represented a four ring-fused skeleton. The planar structure of compound 1 was identical to gombaspiroketals A and B isolated from the marine sponge Clathria gombawuiensis, but the configuration for the two chiral centers was different each other. On the other hand, the skeletal structure of compound 2 was similar to that of phorone A isolated from Phorbas sp. and a compound from C. gombawuiensis, except for one configuration at C-8. However, in comparing the ¹H and ¹³C NMR spectral data, the proton and carbon chemical shifts for the three compounds were almost consistent. The NOESY spectrum revealed that the C-8 configuration of 2 was reversed to that of the two reported compounds. The configuration for compound 2 was supported by quantum mechanical calculation for the carbon chemical shifts and DP4+ probability for the protons and carbons of 2.

• Nuclear Engineering and Technology
• /
• 제55권1호
• /
• pp.80-99
• /
• 2023

This paper presents the results of investigating the change in welding residual stresses of the core shroud, which is one of subcomponents in reactor vessel internals, performing finite element analysis. First, the welding residual stresses of the core shroud were calculated by applying the heat conduction based lumped pass technique and finite element elastic-plastic stress analysis. Second, the temperature distribution of the core shroud during the normal operation was calculated by performing finite element temperature analysis considering gamma heating. Third, through the finite element viscoelastic-plastic stress analysis using the calculated temperature distribution and setting the calculated residual stresses as the initial stress state, the variation of the welding residual stresses was derived according to repeating the normal operation. In the viscoelastic-plastic stress analysis, the effects of neutron irradiation on mechanical properties during the cyclic normal operations were considered by using the previously developed user subroutines for the irradiation agings such as irradiation hardening/embrittlement, irradiation-induced creep, and void swelling. Finally, the effect of neutron irradiation on the welding residual stresses was analysed for each irradiation aging. As a result, it is found that as the normal operation is repeated, the welding residual stresses decrease and show insignificant magnitudes after the 10^th refueling cycle. In addition, the irradiation-induced creep/void swelling has significant mitigation effect on the residual stresses whereas the irradiation hardening/embrittlement has no effect on those.

• Journal of Biomedical Engineering Research
• /
• 제28권6호
• /
• pp.756-767
• /
• 2007

For the combination of phosphor screens having various thicknesses and a photodiode array manufactured by complementary metal-oxide-semiconductor (CMOS) process, we report the observation of image-quality degradation under the irradiation of 45-kVp spectrum x rays. The image quality was assessed in terms of dark pixel signal, dynamic range, modulation-transfer function (MTF), noise-power spectrum (NPS), and detective quantum efficiency (DQE). For the accumulation of the absorbed dose, the radiation-induced increase both in dark signal and noise resulted in the gradual reduction in dynamic range. While the MTF was only slightly affected by the total ionizing dose, the noise power in the case of $Min-R^{TM}$ screen, which is the thinnest one among the considered screens in this study, became larger as the total dose was increased. This is caused by incomplete correction of the dark current fixed-pattern noise. In addition, the increase tendency in NPS was independent of the spatial frequency. For the cascaded model analysis, the additional noise source is from direct absorption of x-ray photons. The change in NPS with respect to the total dose degrades the DQE. However, with carefully updated and applied correction, we can overcome the detrimental effects of increased dark current on NPS and DQE. This study gives an initial motivation that the periodic monitoring of the image-quality degradation is an important issue for the long-term and healthy use of digital x-ray imaging detectors.

• Journal of the Korea Academia-Industrial cooperation Society
• /
• 제14권2호
• /
• pp.529-534
• /
• 2013

Rotational lighting system for plant factory is the way to decrease high installation cost of the existing lighting system. A few of LEDs are used at the rotational lighting system in comparison with the existing lighting system to supply artificial lights to crops. At rotational lighting system, the manufacturing cost becomes very low by comparing with the existing lighting system. In this paper, the photosynthetic photon flux (PPF) is investigated in order that plants may grow. And PPF is analyzed with the rotational speed of blade and LED output by using the rotational lighting system prototype and quantum sensor. It is confirmed that constant PPF value of $200{\mu}mol{\cdot}m^{^-2}{\cdot}s^{^-1}$ is supplied with the blade rotation speed of 20rpm and LED output of IN 73%, CENTER 37% and OUT 50%. By comparing with the lighting system of existing plant factory, there is no difficulty to supply the light needed to grow plants by rotating a few of LEDs.