• Title/Summary/Keyword: Molecular Dynamics.

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Physico-chemical properties of green leaf volatiles (GLV) for ascertaining atmospheric fate and transport in fog

  • Vempati, Harsha;Vaitilingom, Mickael;Zhang, Zenghui;Liyana-Arachchi, Thilanga P.;Stevens, Christopher S.;Hung, Francisco R.;Valsaraj, Kalliat T.
    • Advances in environmental research
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    • v.7 no.2
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    • pp.139-159
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    • 2018
  • Green Leaf Volatiles (GLVs) is a class of biogenically emitted oxygenated hydrocarbons that have been identified as a potential source of Secondary Organic Aerosols (SOA) via aqueous oxidation. The physico-chemical properties of GLVs are vital to understanding their fate and transport in the atmosphere via fog processing, but few experimental data are available. We studied the aqueous solubility, 1-octanol/water partition coefficient, and Henry's law constant ($K_H$) of five GLVs at $25^{\circ}C$: methyl jasmonate, methyl salicylate, 2-methyl-3-buten-2-ol, cis-3-hexen-1-ol, and cis-3-hexenyl acetate. Henry's law constant was also measured at temperatures and ionic strengths typical of fog. Experimental values are compared to scarcely-available literature values, as well as estimations using group and bond contribution methods, property-specific correlations and molecular dynamics simulations. From these values, the partition coefficients to the air-water interface were also calculated. The large Henry's law constant of methyl jasmonate ($8091{\pm}1121M{\cdot}atm^{-1}$) made it the most significant GLV for aqueous phase photochemistry. The HENRYWIN program's bond contribution method from the Estimation Programs Interface Suite (EPI Suite) produced the best estimate of the Henry's constant for GLVs. Estimations of 1-octanol/water partition coefficient and solubility are best when correlating an experimental value of one to find the other. Finally, the scavenging efficiency was calculated for each GLV indicating aqueous phase processing will be most important for methyl jasmonate.

Dexamethasone Disrupts Cytoskeleton Organization and Migration of T47D Human Breast Cancer Cells by Modulating the AKT/mTOR/RhoA Pathway

  • Meng, Xian-Guo;Yue, Shou-Wei
    • Asian Pacific Journal of Cancer Prevention
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    • v.15 no.23
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    • pp.10245-10250
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    • 2015
  • Background: Glucocorticoids are commonly co-administered with chemotherapy to prevent drug-induced allergic reactions, nausea, and vomiting, and have anti-tumor functions clinically; however, the distinct effects of GC on subtypes of tumor cells, especially in breast cancer cells, are still not well understood. In this study, we aimed to clarify the effect of GC on subtypes of T47D breast cancer cells by focusing on apoptosis, cell organization and migration, and underluing molecular mechanisms. Materials and Methods: The cell scratch test was performed to observe the cell migration rate in T47D cells treated with dexamethasone (Dex). Hoechst and MTT assays were conducted to detect cell survival and rhodamine-labeled phalloidin staining to observe cytoskeleton dynamics. Related factors in the AKT/mTOR pathway were determined by Western blotting. Results: Dex treatment could effectively inhibit T47D breast cancer cell migration with disruption of the cytoskeletal dynamic organization. Moreover, the effect of Dex on cell migration and cytoskeleton may be mediated by AKT/mTOR/RhoA pathway. Although Dex inhibited T47D cell migration, it alone may not induce cell apoptosis in T47D cells. Conclusions: Dex in T47D human breast cancer cells could effectively inhibit cell migration by disrupting the cytoskeletal dynamic organization, which may be mediated by the AKT/mTOR/RhoA pathway. Our work suggests that glucocorticoid/Dex clinical use may prove helpful for the treatment of breast cancer metastasis.

Damage studies on irradiated tungsten by helium ions in a plasma focus device

  • Seyyedhabashy, Mir mohammadreza;Tafreshi, Mohammad Amirhamzeh;bidabadi, Babak Shirani;Shafiei, Sepideh;Nasiri, Ali
    • Nuclear Engineering and Technology
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    • v.52 no.4
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    • pp.827-834
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    • 2020
  • Damage of tungsten due to helium ions of a PF device was studied. The tungsten was analyzed by SEM and AFM after irradiation. SEM revealed fine bubbles of helium atoms with diameters of a few nanometers, which join and form larger bubbles and blisters on the surface of tungsten. This observation confirmed the results of molecular dynamics simulation. SEM analysis after etching of the irradiated surface indicated cavities with depth range of 35-85 nm. The average fluence of helium ion of the PF device was calculated about 5.2 × 1015 cm-2 per shot, using Lee code. Energy spectrum of helium ions was estimated using a Thomson parabola spectrometer as a function of dN/dE ∝ E-2.8 in the energy range of 10-200 keV. The characteristics of helium ion beam was imported to SRIM code. SRIM revealed that the maximum DPA and maximum helium concentration occur in the depth range of 20-50 nm. SRIM also showed that at depth of 30 nm, all of the tungsten atoms are displaced after 20 shots, while at depth of higher than 85 nm the destruction is insignificant. There is a close match between SRIM results and the measured depths of cavities in SEM images of tungsten after etching.

Regulation of HIF-1α stability by lysine methylation

  • Baek, Sung Hee;Kim, Keun Il
    • BMB Reports
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    • v.49 no.5
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    • pp.245-246
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    • 2016
  • The level and activity of critical regulatory proteins in cells are tightly controlled by several tiers of post-translational modifications. HIF-1α is maintained at low levels under normoxia conditions by the collaboration between PHD proteins and the VHL-containing E3 ubiquitin ligase complex. We recently identified a new physiologically relevant mechanism that regulates HIF-1α stability in the nucleus in response to cellular oxygen levels. This mechanism is based on the collaboration between the SET7/9 methyltransferase and the LSD1 demethylase. SET7/9 adds a methyl group to HIF-1α, which triggers degradation of the protein by the ubiquitin-proteasome system, whereas LSD1 removes the methyl group, leading to stabilization of HIF-1α under hypoxia conditions. In cells from knock-in mice with a mutation preventing HIF-1α methylation (Hif1αKA/KA), HIF-1α levels were increased in both normoxic and hypoxic conditions. Hif1αKA/KA knock-in mice displayed increased hematological parameters, such as red blood cell count and hemoglobin concentration. They also displayed pathological phenotypes; retinal and tumor-associated angiogenesis as well as tumor growth were increased in Hif1αKA/KA knock-in mice. Certain human cancer cells exhibit mutations that cause defects in HIF-1α methylation. In summary, this newly identified methylation-based regulation of HIF-1α stability constitutes another layer of regulation that is independent of previously identified mechanisms.

Sputtering of Solid Surfaces at Ion Bombardment

  • Kang, Hee-Jae
    • Proceedings of the Korean Vacuum Society Conference
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    • 1998.02a
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    • pp.20-20
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    • 1998
  • I Ion beam technology has recently attracted much interest because it has exciting t technological p아:ential for surface analysis, ion beam mixing, surface cleaning and etching i in thin film growth and semiconductor fabrication processes, etc. Es야~cially, ion beam s sputtering has been widely used for sputter depth profiling with x-photoelectron S spectroscopy (XPS) , Auger electron s$\pi$~troscopy(AES), and secondary-ion mass S야i따oscopy(SIMS). However, The problem of surface compositional ch없1ge due to ion b bombardment remains to be understo여 없ld solved. So far sputtering processes have been s studied by s따face an외ysis tools such as XPS, AES, and SIMS which use the sputtering p process again. It would be improbable to measure the modified surface composition profiles a accurately due to ion beam bombardment with surface analysis techniques based on sputter d depth profiling. However, recently Medium energy ion scattering spectroscopy(MEIS) has b been applied to study the sputtering of solid surface at ion bombardment and has been p proved that it has been extremely valuable in probing the surface composition 뻐d s structure nondestructively and quantita디vely with less than 1.0 nm depth resolution. To u understand the sputtering processes of solid surface at ion bombardment, The Molecular D Dynamics(MD) and Monte Carlo(MC) simulation has been used and give an intimate i insight into the sputtering processes of solid surfaces. In this presentation, the sputtering processes of alloys and compound samples at ion b bombardment will be reviewed and the MEIS results for the Ar+ sputter induced altered l layer of the TazOs thin film 뻐dd없nage profiling of Ar+ ion sputt얹"ed Si(100) surface will b be discussed with the results of MD and MC simulation.tion.

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Quantitative Phosphoproteomics of the Human Neural Stem Cell Differentiation into Oligodendrocyte by Mass Spectrometry

  • Cho, Kun;Kim, Jin Young;Kim, Eunmin;Park, Gun Wook;Kang, Tae Wook;Yoon, Jung Hae;Kim, Seung U.;Byun, Kyunghee;Lee, Bonghee;Yoo, Jong Shin
    • Mass Spectrometry Letters
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    • v.3 no.4
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    • pp.93-100
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    • 2012
  • Cellular processes such as proliferation, differentiation, and adaptation to environmental changes are regulated by protein phosphorylation. In order to enhance the understanding of molecular dynamics for biological process in detail, it is necessary to develop sensitive and comprehensive analytical methods for the determination of protein phosphorylation. Neural stem cells hold great promise for neural repair following an injury or disease. In this study, we made differentiated oligodendrocytes from human neural stem cells using over-expression of olig2 gene. We confirmed using quantitative phosphoproteome analysis approach that combines stable isotope labeling by amino acids in cell culture (SILAC) and $TiO_2$ micro-column for phosphopeptide enrichment with $MS^2$ and $MS^3$ mass spectrometry. We detected 275 phosphopeptides which were modulated at least 2-fold between human neural stem cells and oligodendrocytes. Among them, 23 phosphoproteins were up-regulated in oligodendrocytes and 79 phosphoproteins were up-regulated in F3 cells.

Adsorption of Cupric Ions on Chitosan (키토산을 이용한 중금속(Cu2+) 흡착)

  • Kim, Tae Young;Kim, Kyoung Jin;Moon, Hee;Yang, Jai Ho
    • Applied Chemistry for Engineering
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    • v.10 no.2
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    • pp.268-274
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    • 1999
  • The chitosan solution was prepared by dissolving chitosan into 2 wt % aqueous acetic acid solution and then chitosan beads were made by sol-gel method. The average molecular weight and the degree of deacetylation of the chitosan used here were determined to be $8.2{\times}10^5$ and 85%, respectively. chitosan beads were highly porous which was confirmed by SEM photography and BET. Adsorption equilibrium of $Cu^{2+}$ on porous chitosan beads could be represented by Sips equation. The diffusion of cupric ions in the chitosan beads could be explained by pore and surface diffusion mechanisms. Adsorption dynamics of $Cu^{2+}$ in fixed-bed could be simulated by linear driving force approximation (LDFA). It was proven that porous chitosan beads manufactured in this work are good adsorbents for the removal of $Cu^{2+}$.

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GTP Binding Is Required for SEPT12 to Form Filaments and to Interact with SEPT11

  • Ding, Xiangming;Yu, Wenbo;Liu, Ming;Shen, ShuQing;Chen, Fang;Cao, Lihuan;Wan, Bo;Yu, Long
    • Molecules and Cells
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    • v.25 no.3
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    • pp.385-389
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    • 2008
  • Septins are a family of filament-forming GTP-binding proteins involved in a variety of cellular process such as cytokinesis, exocytosis, and membrane dynamics. Here we report the biochemical and immunocytochemical characterization of a recently identified mammalian septin, SEPT12. SEPT12 binds GTP in vitro, and a mutation (Gly56 to Asn) in the GTP-binding motif abolished binding. Immunocytochemical analysis revealed that wild-type SEPT12 formed filamentous structures when transiently expressed in Hela cells whereas $SEPT12^{G56A}$ generated large aggregates. In addition, wild-type SEPT12 failed to form filaments when coexpressed with $SEPT12^{G56A}$. We also observed that GTP-binding by SEPT12 is required for interaction with SEPT11 but not with itself.

Dinophyceae Fluctuations in Two Alpine Lakes of Contrasting Size During a 10-Year Fortnightly Survey

  • Trevisan, R.;Pertile, R.;Bronamonte, V.;Dazzo, F.B.;Squartini, A.
    • Journal of Microbiology and Biotechnology
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    • v.22 no.6
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    • pp.754-762
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    • 2012
  • Colbricon Superiore and Inferiore are two small adjacent high-mountain lakes located in the Paneveggio Natural Park (Italy) that offer the rare opportunity to study two iso-ecologic water environments differing only by area and volume in a ratio of 2:1 and 3:1, respectively. We took advantage of this setting to investigate phytoplankton dynamics, compare variability and productivity differences between the two basins, and assess size-dependent issues. The phytoplankton group of the Dinophyceae was chosen as the indicator organisms of ecological perturbation owing to their high sensitivity to environmental variations, as well as their acknowledged nature of versatile proxy to report global climatic changes. The study was conducted for over 10 years with fortnightly samplings. Results indicated that (a) the Dinophyceae communities in the smaller lake were significantly more resistant to changes exerted by the fluctuation of lakewater transparency and pH; and (b) the smaller lake sustained a consistently higher production with an average Dinophyceae density 1.73 fold higher than that of the larger lake. The coefficients of variation show that the chemical parameters in the smaller lake display higher time-related fluctuation while being spatially homogeneous and that such conditions correlate with a higher stability of the Dinophyceae assemblage. The use of this setting is also proposed as a model to test relationships between ecosystem production and physical stability.

Effects of Grain Size Distribution on the Mechanical Properties of Polycrystalline Graphene

  • Park, Youngho;Hyun, Sangil
    • Journal of the Korean Ceramic Society
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    • v.54 no.6
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    • pp.506-510
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    • 2017
  • One of the characteristics of polycrystalline graphene that determines its material properties is grain size. Mechanical properties such as Young's modulus, yield strain and tensile strength depend on the grain size and show a reverse Hall-Petch effect at small grain size limit for some properties under certain conditions. While there is agreement on the grain size effect for Young's modulus and yield strain, certain MD simulations have led to disagreement for tensile strength. Song et al. showed a decreasing behavior for tensile strength, that is, a pseudo Hall-Petch effect for the small grain size domain up to 5 nm. On the other hand, Sha et al. showed an increasing behavior, a reverse Hall-Petch effect, for grain size domain up to 10 nm. Mortazavi et al. also showed results similar to those of Sha et al. We suspect that the main difference of these two inconsistent results is due to the different modeling. The modeling of polycrystalline graphene with regular size and (hexagonal) shape shows the pseudo Hall-Petch effect, while the modeling with random size and shape shows the reverse Hall-Petch effect. Therefore, this study is conducted to confirm that different modeling is the main reason for the different behavior of tensile strength of the polycrystalline structures. We conducted MD simulations with models derived from the Voronoi tessellation for two types of grain size distributions. One type is grains of relatively similar sizes; the other is grains of random sizes. We found that the pseudo Hall-Petch effect and the reverse Hall-Petch effect of tensile strength were consistently shown for the two different models. We suspect that this result comes from the different crack paths, which are related to the grain patterns in the models.