• Title/Summary/Keyword: D2MD

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A Computational Mineralogy Study of the Crystal Structure and Stability of Aluminum Silicate (Al2SiO5) Minerals (알루미늄 규산염(Al2SiO5) 광물의 결정구조와 안정성에 대한 계산광물학 연구)

  • Kim, Juhyeok;Son, Sangbo;Kwon, Kideok D.
    • Journal of the Mineralogical Society of Korea
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    • v.31 no.1
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    • pp.13-22
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    • 2018
  • Aluminum silicates ($Al_2SiO_5$) undergo phase transitions among kyanite, andalusite, and sillimanite depending on temperature and pressure conditions. The minerals are often used as an important indicator of the degree of metamorphism for certain metamorphic rocks. In this study, we have applied classical molecular dynamics (MD) simulations and density functional theory (DFT) to the aluminum silicates. We examined the crystal structures as a function of applied pressure and the corresponding stabilities based on calculated enthalpies at each pressure. In terms of the lattice parameters, both methods showed that the volume decreases as the pressure increases as observed in the experiment. In particular, DFT results differed from experimental results by much less than 1%. As to the relative stability, however, both methods showed different levels of accuracy. In the MD simulations, a transition pressure at which the relative stability between two minerals reverse could not be determined because the enthalpies were insensitive to the applied pressure. On the other hand, in DFT calculations, the relative stability relation among the three minerals was consistent with experiment, although the transition pressure was strongly dependent on the choice of the electronic exchange-correlation functional.

Antiproliferative and Cytotoxic Effects of Resveratrol in Mitochondria-Mediated Apoptosis in Rat B103 Neuroblastoma Cells

  • Rahman, Md. Ataur;Kim, Nam-Ho;Kim, Seung-Hyuk;Oh, Sung-Min;Huh, Sung-Oh
    • The Korean Journal of Physiology and Pharmacology
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    • v.16 no.5
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    • pp.321-326
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    • 2012
  • Resveratrol, a natural compound, has been shown to possess anti-cancer, anti-aging, anti-inflammatory, anti-microbial, and neuroprotective activities. In this study, we examined the antiproliferative and cytotoxicity properties of resveratrol in Rat B103 neuroblastoma cells; although it's molecular mechanisms for the biological effects are not fully defined. Here, we examined the cellular cytotoxicity of resveratrol by cell viability assay, antiproliferation by BrdU assay, DNA fragmentation by DNA ladder assay, activation of caspases and Bcl-2 family proteins were detected by western blot analyses. The results of our investigation suggest that resveratrol increased cellular cytotoxicity of Rat B103 neuroblastoma cells in a dose-and time-dependent manner with $IC_{50}$ of 17.86 ${\mu}M$ at 48 h. On the other hand, incubation of neuroblastoma cells with resveratrol resulted in S-phase cell cycle arrests which dose-dependently and significantly reduced BrdU positive cells through the downregulation of cyclin D1 protein. In addition, resveratrol dose-dependently and significantly downregulated the expression of anti-apoptotic protein includes Bcl-2, Bcl-xL and Mcl-1 and also activates cleavage caspase-9 and-3 via the downregulation of procaspase-9 and -3 in a dose-dependent manner which indicates that involvement of intrinsic mitochondria-mediated apoptotic pathway. In conclusion, resveratrol increases cellular cytotoxicity and inhibits the proliferation of B103 neuroblastoma cells by inducing mitochondria-mediated intrinsic caspase dependent pathway which suggests this natural compound could be used as therapeutic purposes for neuroblastoma malignancies.

Effects of Feeding Rate and Water Temperature on Growth and Body Composition of Juvenile Korean Rockfish, Sebastes schlegeli (Hilgendorf 1880)

  • Mizanur, Rahman Md.;Yun, Hyeonho;Moniruzzaman, M.;Ferreira, F.;Kim, Kang-Woong;Bai, Sungchul C.
    • Asian-Australasian Journal of Animal Sciences
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    • v.27 no.5
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    • pp.690-699
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    • 2014
  • Three feeding trials were conducted to evaluate the effects of feeding rate and water temperature on growth and body composition of juvenile Korean rockfish, Sebastes schlegeli rearing at 3 different water temperatures. A total of 270 fish (each experiment) individual body weight (BW) averaging $16{\pm}0.3g$ ($mean{\pm}SD$) were fed a commercial diet for 4 wk at $16^{\circ}C$, $20^{\circ}C$, and $24^{\circ}C$. At each temperature, triplicate tanks were assigned to one of 6 feeding rates: 1.5%, 2.5%, 2.8%, 3.1%, 3.4%, and satiation (3.7% BW/d) at $16^{\circ}C$, 1.9%, 2.9%, 3.2%, 3.5%, 3.8% and satiation (4.1% BW/d) at $20^{\circ}C$ and 1.7%, 2.7%, 3.0%, 3.3%, 3.6%, and satiation (3.9% BW/d) at $24^{\circ}C$ water temperature. Weight gains of fish in satiation and 3.4% groups at $16^{\circ}C$, in satiation and 3.8% groups at $20^{\circ}C$ and in satiation and 3.6% groups at $24^{\circ}C$ were significantly higher than those of fish in the other treatments (p<0.05). A broken line regression analysis of weight gain indicated that optimum feeding rates of juvenile Korean rockfish were 3.41% at $16^{\circ}C$, 3.75% at $20^{\circ}C$ and 3.34% at $24^{\circ}C$ water temperature. Results of the present study indicate that the optimum feeding rate could be >3.1% but <3.41% at $16^{\circ}C$, >3.5% but <3.75% at $20^{\circ}C$ and >3.0% but <3.34% at $24^{\circ}C$. As we expected results suggest that fish performed better at $20^{\circ}C$ than $16^{\circ}C$ or $24^{\circ}C$ water temperature and the optimum feeding rate could be 3.1% BW/d to 3.7% BW/d in 16 g of juvenile Korean rockfish.

The Study of New Reconstruction Method for Brain SPECT on Dual Detector System (Dual detector system에서 Brain SPECT의 new reconstruction method의 연구)

  • Lee, Hyung-Jin;Kim, Su-Mi;Lee, Hong-Jae;Kim, Jin-Eui;Kim, Hyun-Joo
    • The Korean Journal of Nuclear Medicine Technology
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    • v.13 no.1
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    • pp.57-62
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    • 2009
  • Purpose: Brain SPECT study is more sensitive to motion than other studies. Especially, when applying 1-day subtraction method for Diamox SPECT, it needs shorter study time in order to prevent reexamination. We were required to have new study condition and analysing method on dual detector system because triple head camera in Seoul National University Hospital is to be disposed. So we have tried to increase image quality and make the dual and triple head to have equivalent study time by using a new analysing program. Materials and Methods: Using IEC phantom, we estimated contrast, SNR and FWHM. In Hoffman 3D brain phantom which is similar with real brain, we were on the supposition that 5% of injected doses were distributed in brain tissue. To compare with existing FBP method, we used fan-beam collimator. And we applied 15 sec, 25 sec/frame for each SEPCT studies using LEHR and LEUHR. We used OSEM2D and Onco-flash3D reconstruction method and compared reconstruction methods between applied Gaussian post-filtering 5mm and not applied as well. Attenuation correction was applied by manual method. And we did Brain SPECT to patient injected 15 mCi of $^{99m}Tc$-HMPAO according to results of Phantom study. Lastly, technologist, MD, PhD estimated the results. Results: The study shows that reconstruction method by Flash3D is better than exiting FBP and OSEM2D when studied using IEC phantom. Flowing by estimation, when using Flash3D, both of 15 sec and 25 sec are needed postfiltering 5 mm. And 8 times are proper for subset 8 iteration in Flash3D. OSEM2D needs post-filtering. And it is proper that subset 4, iteration 8 times for 15sec and subset 8, iteration 12 times for 25sec. The study regarding to injected doses for a patient and study time, combination of input parameter-15 sec/frame, LEHR collimator, analysing program-Flash3D, subset 8, iteration 8times and Gaussian post-filtering 5mm is the most appropriate. On the other hands, it was not appropriate to apply LEUHR collimator to 1-day subtraction method of Diamox study because of lower sensitivity. Conclusions: We could prove that there was also an advantage of short study time effectiveness in Dual camera same as Triple gamma camera and get great result of alternation from existing fan-beam collimator to parallel collimator. In addition, resolution and contrast of new method was better than FBP method. And it could improve sensitivity and accuracy of image because lesser subjectivity was input than Metz filter of FBP. We expect better image quality and shorter study time of Brain SPECT on Dual detector system.

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Motion Estimation by Classification of Block Types (블록 유형 분류에 의한 움직임 추정)

  • Yoon Hyo-Sun;Yoo Jae-Myeong;Park Mi-Seon;Kim Mi-Young;Toan Nguyen Dinh;Lee Guee-Sang
    • The KIPS Transactions:PartB
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    • v.13B no.6 s.109
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    • pp.585-590
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    • 2006
  • Although motion estimation Plays an important role in digital video compression, complex search procedure is required to find an optimal motion vector. To reduce the search time, the search start point should be set up properly md efficient search pattern is needed. If the overall motion of the torrent block can be predicted, motion estimation can be performed efficiently. In this paper. block types are classified using candidate vectors and the motion activity of the block is predicted which leads to the search start point close to the optimal motion vector. The proposed method proves to be about 1.5$\sim$7 times faster than existing methods with about 0.02$\sim$0.2(dB) improvement of picture quality in images with large movements.

A Study on Distribution Behavior of Ni and Sb in Reduction products of Cu Matte Converting (동 매트제련의 반응생성물중 Ni와 Sb의 분배거동에 관한 연구)

  • 김영진;이광막;김영홍
    • Resources Recycling
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    • v.8 no.5
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    • pp.44-50
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    • 1999
  • The sbdy iwestlgaled ihc propa-ties of Lhe dust\ulcorner rrom fe~~oallomya ~~ufacturTeh. e chemical composition, cornpasitlon material, p d c l e sire md shapes of the bulk dust, sired dust and magnetically separated durl were mvesligaled. As the re\ulcornerulL, we suppose that the dust from &gh Carbon Fenama~~gunesMc anuiact~vingP rocess is not sufiicient as solulce material of Mn because of ale low Mn canlenl (13.5%) and complicaled composition mate~ial. The dust from Bug F!lter or AOD Proccss is mi~inlym ade up of 0.2-2 pm Mn30, (Hausmam~iu)p iutlde in spherical shape and thc Mn content is 63.190.The dust from Cooler of AOD Process is inninly made up of coarse Ca(O1-Or)zM. n,FeyO,, SiO, and fine Mn30d.

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Lake Current in the Surface layer during Thermal Stratification on Shibere Lake, Yamanashi Prefecture, Japan (일본, 산이현 사미련호에 대한 성층기 표수층의 호류에 관하여)

  • ;Tadashi ARAI
    • Journal of the Korean Geographical Society
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    • v.38 no.2
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    • pp.145-155
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    • 2003
  • In this research, the primary factors affected to the formation of lake current of surface layer and thermal stratification of temperate lake have been analyzed, the daily change of water temperature, relationship with lake current and the research about the elements of meteorological phenomenon have been implemented. As a result, the lake current of surface layer occurring while the period of thermal stratification is showing the proportional difference of water temperature, thermal exchange caused by this has been known as the main energy source, and this is, secondly, considering as the interaction of the wind driven current by the prevailing wind. On the other hand, during the night time when the water surface is cooled, and it is considering as the vertical convection is occurring than horizontal circumfluence. Also, there exists the water mass, which is circumfluent counterclockwise and clockwise direction separately. The prevailing md is rather affected to the moving direction and moving speed of water mass, but it doesn't affect to the whole flowing direction.

The Structural Studies of Biomimetic Peptides P99 Derived from Apo B-100 by NMR

  • Kim, Gil-Hoon;Won, Ho-Shik
    • Journal of the Korean Magnetic Resonance Society
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    • v.24 no.4
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    • pp.136-142
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    • 2020
  • Apolipoprotein B-100 (apo B-100), the main protein component that makes up LDL (Low density lipoprotein), consists of 4,536 amino acids and serves to combine with the LDL receptor. The oxidized LDL peptides by malondialdehyde (MDA) or acetylation in vivo were act as immunoglobulin (Ig) antigens and peptide groups were classified into 7 peptide groups with subsequent 20 amino acids (P1-P302). The biomimetic peptide P99 (KGTYG LSCQR DPNTG RLNGE) out of B-group peptides carrying the highest value of IgM antigens were selected for structural studies that may provide antigen specificity. Circular Dichroism (CD) spectra were measured for peptide secondary structure in the range of 190-260 nm. Experimental results show that P99 has pseudo α-helice and random coil structure. Homonuclear (COSY, TOCSY, NOESY) 2D-NMR experiments were carried out for NMR signal assignments and structure determination for P99. On the basis of these completely assigned NMR spectra and proton distance information, distance geometry (DG) and molecular dynamic (MD) were carried out to determine the structures of P99. The proposed structure was selected by comparisons between experimental NOE spectra and back-calculated 2D NOE results from determined structure showing acceptable agreement. The total Root-Mean-Square-Deviation (RMSD) value of P99 obtained upon superposition of all atoms were in the set range. The solution state P99 has mixed structure of pseudo α-helix and β-turn(Gln[9] to Thr[13]). These NMR results are well consistent with secondary structure from experimental results of circular dichroism. Structural studies based on NMR may contribute to the prevent oxidation studies of atherosclerosis and observed conformational characteristics of apo B-100 in LDL using monoclonal antibodies.

The Structural Studies of Peptide P143 Derived from Apo B-100 by NMR

  • Lee, Ji-Eun;Kim, Gil-Hoon;Won, Ho-Shik
    • Journal of the Korean Magnetic Resonance Society
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    • v.25 no.4
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    • pp.58-63
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    • 2021
  • Apolipoprotein B-100 (apo B-100), the main protein component that makes up LDL (Low density lipoprotein), consists of 4,536 amino acids and serves to combine with the LDL receptor. The oxidized LDL peptides by malondialdehyde (MDA) or acetylation in vivo act as immunoglobulin (Ig) antigens and peptide groups were classified into 7 peptide groups with subsequent 20 amino acids (P1-P302). The biomimetic peptide P143 (IALDD AKINF NEKLS QLQTY) out of C-group peptides carrying the highest value of IgG antigens were selected for structural studies that may provide antigen specificity. Experimental results show that P143 has β-sheet in Ile[1]-Asn[9] and α-helice in Gln[16]-Tyr[20] structure. Homonuclear 2D-NMR (COSY, TOCSY, NOESY) experiments were carried out for NMR signal assignments and structure determination for P143. On the basis of these completely assigned NMR spectra and proton distance information, distance geometry (DG) and molecular dynamic (MD) were carried out to determine the structures of P143. The proposed structure was selected by comparisons between experimental NOE spectra and back-calculated 2D NOE results from determined structure showing acceptable agreement. The total Root-Mean-Square-Deviation (RMSD) value of P143 obtained upon superposition of all atoms were in the set range. The solution state P143 has a mixed structure of pseudo α-helix and β-turn(Phe[10] to Glu[12]). These results are well consistent with calculated structure from experimental data of NOE spectra. Structural studies based on NMR may contribute to the prevent oxidation studies of atherosclerosis and observed conformational characteristics of apo B-100 in LDL using monoclonal antibodies.

Hydrate Production Performance Analysis with Multi-Well, Plate-Type Apparatus Using Depressurization and Thermal Methods (다중공 평판형 장비를 이용한 감압법과 열자극법에 의한 하이드레이트 가스 생산성 분석)

  • Lee, Youngsoo;Wang, Jihoon;Park, Jungkyoon;Sung, Wonmo
    • Korean Chemical Engineering Research
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    • v.47 no.1
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    • pp.133-140
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    • 2009
  • This paper presents the experimental study to analyze the pressure and production behavior using depressurization and thermal methods in order to evaluate the hydrate productivity in the 2-D multi-well, plate-type apparatus which has 80 md permeability and 30% hydrate saturation. Injecting methane gas through multi-well allowed to set up the highly saturated hydrate system and combining two different sorts of sands made possible to build up the low permeability system. In this system, both depressurization and electric stimulation methods were applied. When operating pressure was low, according to the depressurization experiments results, the gas recovery was high, however strong pulses which appeared at initial stage of production would damage the operation system. Moreover, cases that hydrate reformed have occurred by endothermic reaction. We have conducted experiments four and six times for the depressurization magnitudes of 140 psi and 320 psi, respectively, to analyze production behavior for the method more in detail. For the cases that the depressurization magnitude was set as 140 psi, the unstable period appears in the results, but stabilized soon. In the experiment results for 320 psi the discontinuous and intermittent behavior has been observed. Thermal stimulation experiments was conducted with depressurizing 80 psi which is the case that shows stable behavior and low recovery. In the results, the gas recovery was high and the energy efficiency was low for long stimulating time. The energy efficiency and gas recovery increased for the soaking time of 1 minute after 2 minute-preheating. In the cases of which the soaking time exceeds 1 minute, energy loss by long soaking time caused low gas recovery and poor energy efficiency.