• Title/Summary/Keyword: molecular shape

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Chain Length Effect on the Configurational Properties of an n-Alkane Chain in Solution

  • Jeon, Seung-Ho;Ree, Tai-Kyue;Oh, In-Joon
    • Bulletin of the Korean Chemical Society
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    • v.7 no.5
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    • pp.367-371
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    • 1986
  • Dynamic and equilibrium properties of n-alkane chains immersed in solvent molecules have been investigated by a molecular dynamics method. The n-alkane chain is assumed to be a chain of elements (CH$_2$) interconnected by bonds having a fixed bond length and bond angle, but each bond of the chain is allowed to execute hindered internal rotation. We studied the effect of the number of the chain elements (N$_c$ = 10, 15 and 20) on the equilibrium properties of the system, e.g., the pair correlation functions between a chain element and solvent molecules, g$_{cs}$(r), and between the chain elements, g$_{cc}$(r), and the configurational properties such as the mean-square end-to-end distance < R$^2$ >, the mean-square radius of gyration < S$^2$ >, and the eigenvalues of the moment-of-inertia tensor < S$_i^2$ > / < S$^2$ > (i = 1, 2 and 3). We also studied the dynamic properties of the system, e.g., the autocorrelation function C(A;t) where A = R$^2$(t), = S$^2$(t), or = ${\vec{V}}(t)({\vec{V}}$ = velocity of the center of mass), and the diffusion coefficient D. The g$_{cs}$(r)'s are almost equal irrespective of the change of Nc while g$_{cc}$(r) becomes larger as N$_c$ increases; The MD computed configurational properties < R$^2$2 > and < S$^2$ > were found to be a little different from the values calculated from the statistical equations of < R$^2$ > and < S$^2$ >, it may be due to the fact that our model for the MD simulations includes a long-range volume effect. From the < S$_i^2$ > / < S$^2$ >, it is found that the chain molecule has a nearly spherical shape irrespective of the variation of N$_c$. For the dynamic properties we found that the C(R$^2$;t) and C(S$^2$;t) of lower N$_c$ decay faster than those of higher N$_c$, while the C($\vec V$;t) of the center of mass in the chain is weakly dependent on the N$_c$. The center of mass diffusion coefficient D$_c$ decreases as N$_c$ increases while the end point diffusion coefficient D$_e$ is nearly equal irrespective of the change of N$_c$.

Tuning Behavior of (Cyclic Amines + Methane) Clathrate Hydrates and Their Application to Gas Storage (고리형 아민이 포함된 메탄 하이드레이트의 튜닝과 가스 저장 연구)

  • Ki Hun Park;Dong Hyun Kim;Minjun Cha
    • Korean Chemical Engineering Research
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    • v.61 no.3
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    • pp.394-400
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    • 2023
  • In this study, the tuning phenomena, gas storage capacity, and thermal expansion behaviors of binary (cyclopentylamine + CH4) and (cyclopropylamine + CH4) clathrate hydrates were investigated for the potential applications of clathrate hydrates to gas storage. To understand the tuning behaviors of binary (cyclopentylamine + CH4) and (cyclopropylamine + CH4) clathrate hydrates, 13C solid-state NMR spectroscopy was used, and the results confirmed that maximum tuning factors for the binary (cyclopentylamine + CH4) and (cyclopropylamine + CH4) clathrate hydrates were achieved at 0.5 mol% and 1.0 mol% of guest concentration, respectively. The gas storage capacity of binary (cyclopentylamine + CH4) and (cyclopropylamine + CH4) clathrate hydrates were also checked, and the results showed the CH4 capacity of our hydrate systems was superior to that of binary (tetrahydrofuran + CH4) and (cyclopentane + CH4) clathrate hydrates. The synchrotron diffraction patterns of these hydrates collected at 100, 150, 200, and 250 K confirmed the formation of a cubic Fd-3m hydrate. In addition, the lattice constant of clathrate hydrates with cyclopentylamine and methane were larger than that with cyclopropylamine and methane due to the effects of molecular size and shape.

The anti-cancer effect of pomegranate-derived nanovesicles on MDA-MB-231 breast cancer cells (MDA-MB-231 유방암 세포에서 석류 유래 나노베지클의 항암효과)

  • Dong-ha Kim;Ji-Su Kim;In-Sook Kwun;Young-Eun Cho
    • Journal of Nutrition and Health
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    • v.57 no.1
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    • pp.43-52
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    • 2024
  • Purpose: Cancer is the leading cause of death in Koreans, with breast cancer being the most common among women. Breast cancer readily metastasizes, and the existing treatment processes impose a significant burden on patients. This study examined whether pomegranate-derived exosome-like nanovesicles (PNVs) have anti-cancer effects by inhibiting cell infiltration and metastasis while increasing apoptosis on breast cancer MDA-MB-231 cells. Methods: Initially, exosome-like nanovesicles were isolated from pomegranate using ultracentrifugation. Subsequently, the size range of these nanovesicles was confirmed using nanoparticle tracking analysis. The ability of breast cancer MDA-MB-231 cells to internalize these natural nanovesicles was assessed with flourescence microscope. The anti-cancer effects of the PNVs were confirmed by applying various concentrations of PNVs (10, 50, 100 ㎍/mL) to MDA-MB-231 cells and systematically assessing their impact on cell viability and migration. Results: The round shape of the lipid bilayer in the PNVs was confirmed, providing crucial insights into their structural properties. We demonstrate that PNVs-associated DiD dye can be efficiently internalized by the MDA-MB-231 cells. The data showed that the PNVs inhibited cell viability, invasion rates, and migration in MDA-MB-231 cells. In addition, PNVs were absorbed into the MDA-MB-231 cells, leading to an increased expression of apoptosis proteins, such as cleaved caspase-3 and phosphorus-JNK, in a concentration-dependent manner. Furthermore, a reduction in cell infiltration and decreased expression of the transition markers MMP-2 and MMP-9 proteins were observed. Conclusion: For the first time, this study suggests that PNVs may be useful in the prevention or treatment of breast cancer by inhibiting the infiltration and metastasis of MDA-MB-231 cells and inducing apoptosis.

Physicochemical Properties and Gel Forming Properties of Mungbean and Buckwheat Crude Starches (녹두와 메밀 조전분의 이화학적 특성 및 겔 형성)

  • 주난영;이혜수
    • Korean journal of food and cookery science
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    • v.5 no.2
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    • pp.1-8
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    • 1989
  • The physicochemical properties and gel forming properties of mungbean and buckwheat crude starches were investigated. The results were as follows; 1. The granule size and shape of mungbean crude starch were $11~32\mu\textrm{m}$ and oval, and those of buckwheat crude starch were $3~10 \mu\textrm{m}$ and polygonal. 2. The amylose conteut of mungbean crude starch and buckwheat crude starch were 78.0% and 26.4% respectively. 3. The blue value of mungbean crude starch and buckwheat crude starch were 1.030 and 0.409, respectively. 4. Periodate oxidation of mungbean crude starch resulted that amylose had the average molecular weight of 95, 648, degree of polymerization of 590 and amylopectin had the degree of branching of 5.4, glucose unit per segment of 18.6, and periodate oxidation of buckwheat crude starch resulted that amylose had the average molecular weight of 133, 690, degree of polymerization of 825 and amylopectin had the degree of branching of 5.2, glucose unit per segment of 19.2 5. Water binding capacity of mungbean crude starch was 185.1% and that of buckwheat was 209.9% 6. The pattern of change in swelling power of mungbean crude starch for increasing temperature started to increase at $60^{\circ}C$ and increased rapidly from $70^{\circ}C$, and that of buckwheat increased slowly from $60^{\circ}C$ to $90^{\circ}C$ without rapid increase. 7 The ranges of gelatinization temp. of mungbean and buckwheat crude starches were 63. 9-$109^{\circ}C$ and 52.5-84.$2^{\circ}C$, respectively. 8. The gelatinization patterns for 6% munbean crude starch and 8% buckwheat crude starch were investigated by Brabender amglograph. Mungbean crude starch showed the initial pasting temperature of 77.6$^{\circ}C$ without peak height, and buckwheat crude starch showed that of $62.5^{\circ}C$ without peak height. In addition, sensory evaluation for sample starch gels (mungbean, buckwheat, cowpea) was done. 1. The difference of sensory characteristics for each starch gel was significant. 2. The sample starch gels were regarded as 'Mook' by pannels. 3. 74.44% of the degree of Mooklike was explained by hardness.

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Genetic Variations in Geographic Venus Clam(Gomphina aequilatera, Sowerby) Populations from Samcheok and Wonsan (삼척과 원산의 지리적 민들조개(Gomphina aequilatera, Sowerby) 집단의 유전적 변이)

  • Kim, Jong-Rae;Jung, Chang-Ho;Kim, Yong-Ho;Yoon, Jong-Man
    • Development and Reproduction
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    • v.10 no.4
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    • pp.227-238
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    • 2006
  • Genomic DNAs(gDNAs) were isolated from the venus clam(Gomphina aequilatera) from Samcheok(venus clam from Samcheok; VCS) and Wonsan(venus clam from Wonsan; VCW) located in the East Sea of the Korean Peninsula. The amplified products were generated by agarose gel electrophoresis(AGE) with oligonucleotides primer, detected by staining with ethidium bromide and viewed by ultraviolet ray. The seven arbitrarily selected primers BION-21, BION-23, BION-25, BION-27, BION-29, BION-31 and BION-33 generated the shared loci, polymorphic, and specific loci, with the molecular sizes ranging from 150 bp to 2,400 bp. In this study, 147 polymorphic loci(147/954 loci, 15.41%) in VCS population and 274(274/996 loci, 27.51%) in VCW population were generated with seven primers. These results suggest the genetic variation in VCW population is higher than in VCS population. Especially, the 700 bp bands generated by the primer BION-21 were identified commonly in two Gomphina populations, which identified populations and/or species. This specific primer was found to be useful in the identification of individuals and/or population, resulting from the different DNA polymorphism among individuals/species/population. Two Gomphina populations between the individual SAMCHEOK no. 03 and WONSAN no. 22 showed the longest genetic distance(0.696) in comparison with other individuals used. The complete linkage cluster analysis indicating three genetic groupings and dendrogram revealed close relationships among individual identities within two geographical populations of venus clam(G. aequilatera) from the Samcheok and Wonsan. The intra-species classification and clustering analyses inferred from molecular markers supported the traditional taxonomy of the species based on morphological characters such as shell size, shape and color. Accordingly, as mentioned above, RAPD analysis showed that VCS population was more or less separated from VCW population.

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Development of Geometric Calibration Method for Triple Head Pinhole SPECT System (삼중헤드 SPECT에서 기하학적 보정 기법의 개발)

  • Kim, Joong-Hyun;Lee, Jae-Sung;Lee, Won-Woo;Park, So-Yeon;Son, Ji-Yeon;Kim, Yu-Kyeong;Kim, Sang-Eun;Lee, Dong-Soo
    • Nuclear Medicine and Molecular Imaging
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    • v.42 no.1
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    • pp.61-69
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    • 2008
  • Purpose: Micro-pinhole SPECT system with conventional multiple-head gamma cameras has the advantage of high magnification factor for imaging of rodents. However, several geometric factors should be calibrated to obtain the SPECT image with good image quality. We developed a simplified geometric calibration method for rotating triple-head pinhole SPECT system and assessed the effects of the calibration using several phantom and rodent imaging studies. Materials and Methods: Trionix Triad XLT9 triple-head SPECT scanner with 1.0 mm pinhole apertures were used for the experiments. Approximately centered point source was scanned to track the angle-dependent positioning errors. The centroid of point source was determined by the center of mass calculation. Axially departed two point sources were scanned to calibrate radius of rotation from pinhole to center of rotation. To verify the improvements by the geometric calibration, we compared the spatial resolution of the reconstructed image of Tc-99m point source with and without the calibration. SPECT image of micro performance phantom with hot rod inserts was acquired and several animal imaging studies were performed. Results: Exact sphere shape of the point source was obtained by applying the calibration and axial resolution was improved. Lesion detectibility and image quality was also much improved by the calibration in the phantom and animal studies. Conclusion: Serious degradation of micro-pinhole SPECT images due to the geometric errors could be corrected using a simplified calibration method using only one or two point sources.

ESR-Spin Trapping Detection of Radical Center Formed on the Reaction of Metmyoglobin with Hydrogen Peroxide

  • Jeong, Sang-Hyeon;Hong, Sun-Joo
    • BMB Reports
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    • v.28 no.4
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    • pp.293-300
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    • 1995
  • The radical centers detected in the reaction of metmyoglobin (MetMb) with hydrogen peroxide ($H_2O_2$) have been studied by using a spin trapping technique. A broad 5-line asymmetric electron spin resonance (ESR) spectrum, with $2A_{max}=4.07\;mT$ and $2A_{min}=2.97\;mT$, obtained after incubation of MetMb with $H_2O_2$ in the presence of a spin trap, 5,5-dimethyl pyrroline-N-oxide (DMPO) was gradually weakened with time and disappeared completely by 6 min after addition of guanidine-HCl (14 M). When a higher concentration (6 M) of the agent was added, the signal disappeared within 40 see and the DMPO/OH signal appeared immediately. Then, a new 8-line signal with similar intensities grew gradually and was fixed by 45 min, coexisting with the DMPO/OH signal. This new signal was found to be composite, consisting of two different radical species. One of the 6-line signals, with $a_N$ 1.49 mT and $a_H$ 0.988 mT, was assigned to the DMPO/phenoxyl radical adduct. The second 6-line signal with $a_N$ 1.55 mT and $a_H$ 2.22 mT was assigned to carbon-centered radical adduct. When 3,3,5,5-tetramethylpyrrolin-N-oxide (TMPO), was employed in the place of DMPO, another broad asymmetric 5-line signal was detected with $2A_{max}=3.99\;mT$ and $2A_{min}=3.04\;mT$, which is virtually identical to that obtained from the DMPO system The shape of the spectrum of the TMPO adduct changed drastically, with lapse of time resulting in a broad singlet after 40 min. The broad singlet was assigned to the porphyrin radical adduct. Incubation of globin with Fenton reagent in the presence of DMPO initially gave a DMPO/OH signal. Then, a new 12-line signal began to grow after one minute and fixed after 15 min. coexisting with the DMPO/OH signal, This 12-line signal was assigned to DMPO/phenoxyl with $a_N$ 1.47 mT, $a_{{\beta}H}$ 0.99 mT and $a_{{\gamma}H}$ 0.13 mT. A minor concentration of carbon-centered radical adduct was also detected. This radical composition is identical to that of guanidine HCl treated MetMb/DMPO/$H_2O_2$ system, indicating that the radical producing conditions are somehow common in both systems. Heme iron can be released by excess $H_2O_2$ in the MetMb/$H_2O_2$ system, providing for Fenton reagent. When MetMb was pretreated with tyrosine blocking agent, $KI_3$ the broad 5.line MetMb-derived signal was not detected in the MetMb/DMPO/$H_2O_2$ system, whereas no such effect was detected on such system of Hb in which the radical center was assigned to cysteine residue not tyrosine, indicating that tyrosine residue is a main radical center produced in the MetMb/$H_2O_2$ system Thus, the present data strongly support the previous indication that the apomyoglobin-derived radical center formed in the reaction of MetMb with $H_2O_2$ is a tyrosine residue.

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A Study on the Characteristics of Oil-water Separation in Non-point Source Control Facility by Coalescence Mechanism of Spiral Buoyant Media (나선형 부유 고분자 여재의 Coalescence 특성을 이용한 비점오염원 저감시설의 유수분리특성 연구)

  • Kang, Sung-Won;Kim, Seog-Ku;Kim, Young-Im;Yun, Sang-Leen;Kim, Soo-Hae;Kim, Mee-Kyung
    • Journal of Korean Society of Environmental Engineers
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    • v.29 no.8
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    • pp.950-955
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    • 2007
  • Non-point source control system which had been designed only for oil-water separation in the fields of oil refinery and garage was upgraded in this research for the removal of runoff pollutants in impervious urban area. Pollutants including oil from driveway and bridge were eliminated by two types of pathway in the system. One is the coalescence mechanism that the oil droplets in the runoff come into contact with each other in the spiral buoyant media surface and form larger coalesced droplets of oil that are carried upstream to the oil layer. The other is the precipitation that solids in runoff were settled by gravity in the system. In this research, coalescing characteristics of oil and water separation were investigated through image analyses, and efficiencies of the non-point source control system were evaluated using dust in driveway and waste engine oil. Media made of high density and high molecular weight polyethylene was indeterminate helical shape and had sleek surface by analysing SEM photographs and BET. Surface area and specific gravity of media which were measured directly were 1,428 $mm^2$ and 45.3 $kg/m^3$ respectively. From the image analyses of the oil droplets photographs which were taken by using microscope, it was proved clearly that the coalescence was the main pathway in the removal of oil from the runoff. Finally, the performances of the non-point source control system filled up with the media were suspended solid $86.6\sim95.2%$, $COD_{Cr}$, $87.3\sim95.4%$, n-Hexane extractable materials $71.8\sim94.8%$ respectively.

Production of $[^{18}F]F_2$ Gas for Electrophilic Substitution Reaction (친전자성 치환반응을 위한 $[^{18}F]F_2$ Gas의 생산 연구)

  • Moon, Byung-Seok;Kim, Jae-Hong;Lee, Kyo-Chul;An, Gwang-Il;Cheon, Gi-Jeong;Chun, Kwon-Soo
    • Nuclear Medicine and Molecular Imaging
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    • v.40 no.4
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    • pp.228-232
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    • 2006
  • Purpose: electrophilic $^{18}F(T_{1/2}=110\;min)$ radionuclide in the form of $[^{18}F]F_2$ gas is of great significance for labeling radiopharmaceuticals for positron omission tomography (PET). However, its production In high yield and with high specific radioactivity is still a challenge to overcome several problems on targetry. The aim of the present study was to develop a method suitable for the routine production of $[^{18}F]F_2$ for the electrophilic substitution reaction. Materials and Methods: The target was designed water-cooled aluminum target chamber system with a conical bore shape. Production of the elemental fluorine was carried out via the $^{18}O(p,n)^{18}F$ reaction using a two-step irradiation protocol. In the first irradiation, the target filled with highly enriched $^{18}O_2$ was irradiated with protons for $^{18}F$ production, which were adsorbed on the inner surface of target body. In the second irradiation, the mixed gas ($1%[^{19}F]F_2/Ar$) was leaded into the target chamber, fellowing a short irradiation of proton for isotopic exchange between the carrier-fluorine and the radiofluorine absorbed in the target chamber. Optimization of production was performed as the function of irradiation time, the beam current and $^{18}O_2$ loading pressure. Results: Production runs was performed under the following optimum conditions: The 1st irradiation for the nuclear reaction (15.0 bar of 97% enriched $^{18}O_2$, 13.2 MeV protons, 30 ${\mu}A$, 60-90 min irradiation), the recovery of enriched oxygen via cryogenic pumping; The 2nd irradiation for the recovery of absorbed radiofluorine (12.0 bar of 1% $[^{19}F]fluorine/argon$ gas, 13.2 MeV protons, 30 ${\mu}A$, 20-30 min irradiation) the recovery of $[^{18}F]fluorine$ for synthesis. The yield of $[^{18}F]fluorine$ at EOB (end of bombardment) was achieved around $34{\pm}6.0$ GBq (n>10). Conclusion: The production of $^{18}F$ electrophilic agent via $^{18}O(p,n)^{18}F$ reaction was much under investigation. Especially, an aluminum gas target was very advantageous for routine production of $[^{18}F]fluorine$. These results suggest the possibility to use $[^{18}F]F_2$ gas as a electrophilic substitution agent.

Different $^{18}$F-FDG Uptake According to Tumor location and Morphology of Cholangiocarcinoma and Its Clinical Implication (담관암의 위치와 형태에 따른 $^{18}$F-FDG 섭취량의 차이와 임상적 의의)

  • Lee, Won-Seok;Lee, Yoon-Jae;Lim, Seok-Tae;Sohn, Myung-Hee;Lee, Seung-Ok
    • Nuclear Medicine and Molecular Imaging
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    • v.43 no.4
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    • pp.317-322
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    • 2009
  • Purpose: $^{18}$F-flurodeoxyglucose (FDG) uptake on positron emission tomography (PET) scan has been found to reflect tumor aggressiveness and prognosis in various types of cancer. However, pattern of FDG uptake in biliary malignancies and its clinical significance have not been studied well. The purpose of this study was to assess the additional value of $^{18}$F-FDG PET in differential diagnosis and prognosis of cholangiocarcinoma (CC) according to the tumor location and tumor morphology. Materials and Methods: From April 2005 to May 2008, eighty two patients (M:F = 55:27, age 66.2$\pm$9.6 yrs) with CC underwent $^{18}$F-FDG PET. For semiquantitative analysis, the maximum standardized uptake value (SUV$_{max}$) was obtained from the primary tumor. The difference of SUV$_{max}$ according to the tumor location and tumor growth pattern, such as scirrhous type, nodular type, polypoid type were compared. Results: Overall sensitivity of PET scan was 81.7% in CC. SUV$_{max}$ on PET scan in intrahepatic CC was significantly higher compared to extrahepatic CC. In extrahepatic CC, polypoid type showed significantly higher SUV$_{max}$ compared to scirrhous type. Conclusion: $^{18}$F-FDG PET may have a significant impact on clinical decision-making and on the management of intrahepatic cholangiocarcinoma. And it is related to the shape of the tumor and the sensitivity of detection is higher in the mass-forming type than in the scirrhous type.