• Title/Summary/Keyword: Molecular dynamic

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Functional Modification of Sanitary Nonwoven Fabrics by Chitosan Treatment (Part II) -Focused on Changes in Physical Properties- (키토산 처리에 의한 위생용 부직포의 기능성 개질화 (제2보) -물성 변화를 중심으로-)

  • Bae, Hyun-Sook;Kang, In-Sook;Park, Hye-Won;Ryou, Eun-Jeong;Kwon, Jay-Cheol
    • Journal of the Korean Society of Clothing and Textiles
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    • v.31 no.12
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    • pp.1662-1671
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    • 2007
  • The change in physical properties of polypropylene nonwoven fabrics used as top sheet for disposable sanitary goods was carried out using chitosan that is a type of natural polymer and has excellent human affinity by varying the molecular weight and concentration of chitosan. Low molecular weight(LMW) chitosan treated fabrics were found to be evenly coated on fabrics and had better dyeability by apparent dye uptake and its deodorization rate increased over the time. On the other hand, high molecular weight(HMW) chitosan treated fabrics showed higher add-on ratio and its dynamic water absorption rate and represented an increase in water transport rate. With chitosan treatment, its air permeability was improved. Regardless of the type of bacteria and chitosan concentration, its antibacterial activity was excellent in the case of the HMW chitosan treatment. In this regard, chitosan treatments by using a relatively high molecular weight was found as an effective way in the functional improvement of moisture properties and antibacterial activity including their most important performance in sanitary nonwoven fabrics.

Synergistic Surface Activities and Phase Behavior in Mixtures of a Diglyceryl Cationic Surfactant and a Conventional Anionic Surfactant (디글리세릴계 양이온계면활성제와 일반 음이온계면활성제 혼합물에서의 계면활성 상승효과와 상거동)

  • Choi, Jeong-Jin;Cho, Wan-Goo;Rang, Moon-Jeong
    • Korean Chemical Engineering Research
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    • v.46 no.4
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    • pp.799-805
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    • 2008
  • In general, anionic and cationic surfactants are incompatible because their mixtures form insoluble complexes and precipitate in the water. There are, however, some equimolar complexes of anionic and cationic surfactant that are soluble and behave like regular surfactants, specifically like nonionic surfactants, thus named pseudo-nonionic surfactant complexes. Pseudo-nonionic complexes are more effective and efficient in surface activities than their ionic surfactant components as shown by their equilibrium and dynamic surface tensions. They pack at the interface more than their ionic components. When a novel cationic surfactant, diglyceryl dodecyl dimethyl ammonium chloride(DGDAC), having the polyhydroxyl group at the hydrophilic head group, was mixed with a conventional anionic surfactant (sodium dodecyl sulfate; SDS) at equimolar ratio, we found that the aqueous equimolar mixture showed strong positive synergism in which molecular interaction parameter ${\beta}^M$ was very low, -17.2. According to the studies of equilibrium phase behavior and microscopy, this mixed system could form homogenous solutions containing vesicles.

Fates of water and salts in non-aqueous solvents for directional solvent extraction desalination: Effects of chemical structures of the solvents

  • Choi, Ohkyung;Kim, Minsup;Cho, Art E.;Choi, Young Chul;Kim, Gyu Dong;Kim, Dooil;Lee, Jae Woo
    • Membrane and Water Treatment
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    • v.10 no.3
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    • pp.207-212
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    • 2019
  • Non-aqueous solvents (NASs) are generally known to be barely miscible, and reactive with polar compounds, such as water. However, water can interact with some NASs, which can be used as a new means for water recovery from saline water. This study explored the fate of water and salt in NAS, when saline water is mixed with NAS. Three amine solvents were selected as NAS. They had the same molecular formula, but were differentiated by their molecular structures, as follows: 1) NAS 'A' having the hydrophilic group ($NH_2$) at the end of the straight carbon chain, 2) NAS 'B' with symmetrical structure and having the hydrophilic group (NH) at the middle of the straight carbon chain, 3) NAS 'C' having the hydrophilic group ($NH_2$) at the end of the straight carbon chain but possessing a hydrophobic ethyl branch in the middle of the structure. In batch experiments, 0.5 M NaCl water was blended with NASs, and then water and salt content in the NAS were individually measured. Water absorption efficiencies by NAS 'B' and 'C' were 3.8 and 10.7%, respectively. However, salt rejection efficiency was 98.9% and 58.2%, respectively. NAS 'A' exhibited a higher water absorption efficiency of 35.6%, despite a worse salt rejection efficiency of 24.7%. Molecular dynamic (MD) simulation showed the different interactions of water and salts with each NAS. NAS 'A' formed lattice structured clusters, with the hydrophilic group located outside, and captured a large numbers of water molecules, together with salt ions, inside the cluster pockets. NAS 'B' formed a planar-shaped cluster, where only some water molecules, but no salt ions, migrated to the NAS cluster. NAS 'C', with an ethyl group branch, formed a cluster shaped similarly to that of 'B'; however, the boundary surface of the cluster looked higher than that of 'C', due to the branch structure in solvent. The MD simulation was helpful for understanding the experimental results for water absorption and salt rejection, by demonstrating the various interactions between water molecules and the salts, with the different NAS types.

Ginsenoside Ro, an oleanolic saponin of Panax ginseng, exerts anti-inflammatory effect by direct inhibiting toll like receptor 4 signaling pathway

  • Xu, Hong-Lin;Chen, Guang-Hong;Wu, Yu-Ting;Xie, Ling-Peng;Tan, Zhang-Bin;Liu, Bin;Fan, Hui-Jie;Chen, Hong-Mei;Huang, Gui-Qiong;Liu, Min;Zhou, Ying-Chun
    • Journal of Ginseng Research
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    • v.46 no.1
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    • pp.156-166
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    • 2022
  • Background: Panax ginseng Meyer (P. ginseng), a herb distributed in Korea, China and Japan, exerts benefits on diverse inflammatory conditions. However, the underlying mechanism and active ingredients remains largely unclear. Herein, we aimed to explore the active ingredients of P. ginseng against inflammation and elucidate underlying mechanisms. Methods: Inflammation model was constructed by lipopolysaccharide (LPS) in C57BL/6 mice and RAW264.7 macrophages. Molecular docking, molecular dynamics, surface plasmon resonance imaging (SPRi) and immunofluorescence were utilized to predict active component. Results: P. ginseng significantly inhibited LPS-induced lung injury and the expression of proinflammatory factors, including TNF-α, IL-6 and IL-1β. Additionally, P. ginseng blocked fluorescencelabeled LPS (LPS488) binding to the membranes of RAW264.7 macrophages, the phosphorylation of nuclear factor-κB (NF-κB) and mitogen-activated protein kinases (MAPKs). Furthermore, molecular docking demonstrated that ginsenoside Ro (GRo) docked into the LPS binding site of toll like receptor 4 (TLR4)/myeloid differentiation factor 2 (MD2) complex. Molecular dynamic simulations showed that the MD2-GRo binding conformation was stable. SPRi demonstrated an excellent interaction between TLR4/ MD2 complex and GRo (KD value of 1.16 × 10-9 M). GRo significantly inhibited LPS488 binding to cell membranes. Further studies showed that GRo markedly suppressed LPS-triggered lung injury, the transcription and secretion levels of TNF-α, IL-6 and IL-1β. Moreover, the phosphorylation of NF-κB and MAPKs as well as the p65 subunit nuclear translocation were inhibited by GRo dose-dependently. Conclusion: Our results suggest that GRo exerts anti-inflammation actions by direct inhibition of TLR4 signaling pathway.

MD Simulation of PLA-PEG Composites for Additive Manufacturing (적층 가공에서 적용 가능한 PLA-PEG 복합재료의 MD Simulation)

  • Songhee Ham;Youngjoon Jeon
    • Applied Chemistry for Engineering
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    • v.34 no.3
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    • pp.285-290
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    • 2023
  • Poly-lactic acid (PLA) is the most promising polymer in additive manufacturing as an alternative to acrylonitrile butadiene styrene (ABS). Since it is produced from renewable resources such as corn starch and sugar beets, it is also biocompatible and biodegradable. However, PLA has a couple of issues that limit its use. First, it has a comparatively low glass transition temperature of around 60 ℃, such that it exhibits low thermal resistance. Second, PLA has low impact strength because it is brittle. Due to these problems, scientists have found methods to improve the crystallinity and ductility of PLA. Polyethylene glycol (PEG) is one of the most studied plasticizers for PLA to give it chain mobility. However, the blend of PLA and PEG becomes unstable, and phase separation occurs even at room temperature as PEG is self-crystallized. Thus, it is necessary to investigate the optimal mixing ratio of PLA-PEG at the molecular scale. In this study, molecular dynamics will be conducted with various ratios of L-type PLA (PLLA) or DL-type PLA-PEG (PDLA-PEG) systems by using BIOVIA Materials Studio.

Analysis of Aliphatic Carboxylic Acids Using Ion-Exchange Chromatography: Application to Groundwater Affected by Landfill Leachates (이온-교환 크로마토그래피를 활용한 유기산 분석: 매립지 침출수의 영향을 받은 지하수에 대한 적용)

  • Cheon, Su-Hyun;Koh, Dong-Chan;Ko, Kyung-Seok
    • Journal of Soil and Groundwater Environment
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    • v.12 no.2
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    • pp.55-64
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    • 2007
  • An analytical method using ion-exchange chromatography was developed for simultaneous quantification of low-molecularweight organic acids ($C_1-C_6$ aliphatic carboxylic acids) and inorganic anions, and then applied to the assessment of ground water contaminated by leachates from a municipal solid waste landfill. Peak interferences of halide ions to organic acids were removed by pretreatment of water samples with Ag-containing cartridges. This method allowed accurate detection of low-molecular weight organic acids (i.e., formate, acetate, propionate, pyruvate, succinate, and oxalateas) low as 0.5 mg/L with a linear dynamic range up to 20 mg/L within 11 min run time along with typical inorganic anions. High level of pyruvate and low level of formate and acetate were detected in groundwater and landfill leachates using the analytical method. Pyruvate concentration in groundwater showed a significant correlation with concentrations of $Cl^-$ and $HCO_3^-$, and pyruvate levels decreased along the downgradient from the landfill, indicating the sources of pyruvate are landfill leachate.

Dynamic Transcriptome, DNA Methylome, and DNA Hydroxymethylome Networks During T-Cell Lineage Commitment

  • Yoon, Byoung-Ha;Kim, Mirang;Kim, Min-Hyeok;Kim, Hee-Jin;Kim, Jeong-Hwan;Kim, Jong Hwan;Kim, Jina;Kim, Yong Sung;Lee, Daeyoup;Kang, Suk-Jo;Kim, Seon-Young
    • Molecules and Cells
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    • v.41 no.11
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    • pp.953-963
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    • 2018
  • The stepwise development of T cells from a multipotent precursor is guided by diverse mechanisms, including interactions among lineage-specific transcription factors (TFs) and epigenetic changes, such as DNA methylation and hydroxymethylation, which play crucial roles in mammalian development and lineage commitment. To elucidate the transcriptional networks and epigenetic mechanisms underlying T-cell lineage commitment, we investigated genome-wide changes in gene expression, DNA methylation and hydroxymethylation among populations representing five successive stages of T-cell development (DN3, DN4, DP, $CD4^+$, and $CD8^+$) by performing RNA-seq, MBD-seq and hMeDIP-seq, respectively. The most significant changes in the transcriptomes and epigenomes occurred during the DN4 to DP transition. During the DP stage, many genes involved in chromatin modification were up-regulated and exhibited dramatic changes in DNA hydroxymethylation. We also observed 436 alternative splicing events, and approximately 57% (252) of these events occurred during the DP stage. Many stage-specific, differentially methylated regions were observed near the stage-specific, differentially expressed genes. The dynamic changes in DNA methylation and hydroxymethylation were associated with the recruitment of stage-specific TFs. We elucidated interactive networks comprising TFs, chromatin modifiers, and DNA methylation and hope that this study provides a framework for the understanding of the molecular networks underlying T-cell lineage commitment.

Dynamic Susceptibility Contrast (DSC) Perfusion MR in the Prediction of Long-Term Survival of Glioblastomas (GBM): Correlation with MGMT Promoter Methylation and 1p/19q Deletions

  • Kwon, Yong Wonn;Moon, Won-Jin;Park, Mina;Roh, Hong Gee;Koh, Young Cho;Song, Sang Woo;Choi, Jin Woo
    • Investigative Magnetic Resonance Imaging
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    • v.22 no.3
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    • pp.158-167
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    • 2018
  • Purpose: To investigate the surgical, perfusion, and molecular characteristics of glioblastomas which influence long-term survival after treatment, and to explore the association between MR perfusion parameters and the presence of MGMT methylation and 1p/19q deletions. Materials and Methods: This retrospective study was approved by our institutional review board. A total 43 patients were included, all with pathologic diagnosis of glioblastoma with known MGMT methylation and 1p/19q deletion statuses. We divided these patients into long-term (${\geq}60\;months$, n = 7) and short-term (< 60 months, n = 36) survivors, then compared surgical extent, molecular status, and rCBV parameters between the two groups using Fisher's exact test or Mann-Whitney test. The rCBV parameters were analyzed according to the presence of MGMT methylation and 1p/19q deletions. We investigated the relationship between the mean rCBV and overall survival using linear correlation. Multivariable linear regression was performed in order to find the variables related to overall survival. Results: Long-term survivors (100% [7 of 7]) demonstrated a greater percentage of gross total or near total resection than short-term survivors (54.5% [18 of 33]). A higher prevalence of 1p/19q deletions was also noted among the long-term survivors (42.9% [3 of 7]) than the short-term survivors (0.0% [0 of 36]). The rCBV parameters did not differ between the long-term and short-term survivors. The rCBV values were marginally lower in patients with MGMT methylation and 1p/19q deletions. Despite no correlation found between overall survival and rCBV in the whole group, the short-term survivor group showed negative correlation ($R^2=0.181$, P = 0.025). Multivariable linear regression revealed that surgical extent and 1p/19q deletions, but not rCBV values, were associated with prolonged overall survival. Conclusion: While preoperative rCBV and 1p/19q deletion status are related to each other, only surgical extent and the presence of 1p/19q deletion in GBM patients may predict long-term survival.

Cellular and Molecular Pathology of Fungi on Plants Studied by Modern Electron Microscopy

  • Sanwald, Sigrun-Hippe
    • Proceedings of the Korean Society of Plant Pathology Conference
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    • 1995.06b
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    • pp.27-53
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    • 1995
  • In plant pathology there is an increasing necessity for improved cytological techniques as basis for the localization of cellular substances within the dynamic fine structure of the host-(plant)-pathogen-interaction. Low temperature (LT) preparation techniques (shock freezing, freeze substitution, LT embedding) are now successfully applied in plant pathology. They are regarded as important tools to stabilize the dynamic plant-pathogen-interaction as it exists under physiological conditions. - The main advantage of LT techniques versus conventional chemical fixation is seen in the maintenance of the hydration shell of molecules and macromolecular structures. This results in an improved fine structural preservation and in a superior retention of the antigenicity of proteins. - A well defined ultrastructure of small, fungal organisms and large biological samples such as plant material and as well as the plant-pathogen (fungus) infection sites are presented. The mesophyll tissue of Arabidopsis thaliana is characterized by homogeneously structured cytoplasm closely attached to the cell wall. From analyses of the compatible interaction between Erysiphe graminis f. sp. hordei on barley (Hordeum vulgare), various steps in the infection sequence can be identified. Infection sites of powdery mildew on primary leaves of barley are analysed with regard to the fine structural preservation of the haustoria. The presentation s focussed on the ultrastructure of the extrahaustorial matrix and the extrahaustorial membrane. - The integration of improved cellular preservation with a molecular analysis of the infected host cell is achieved by the application of secondary probing techniques, i.e. immunocytochemistry. Recent data on the characterization of freeze substituted powdery mildew and urst infected plant tissue by immunogold methodology are described with special emphasis on the localization of THRGP-like (threonine-hydrxyproline-rich glycoprotein) epitopes. Infection sites of powdery mildew on barley, stem rust as well as leaf rust (Puccinia recondita) on primary leaves of wheat were probed with a polyclonal antiserum to maize THRGP. Cross-reactivity with the anti-THRGP antiserum was observed over the extrahaustorial matrix of the both compatible and incompatible plant-pathogen interactions. The highly localized accumulation of THRGP-like epitopes at the extrahaustorial host-pathogen interface suggests the involvement of structural, interfacial proteins during the infection of monocotyledonous plants by obligate, biotrophic fungi.

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Synthesis and biological evaluation of diagnostic reagent for prostate cancer using copper-64 radioisotope

  • Ahn, Heesu;Kim, Mi Hyun;Han, Sang Jin;Woo, Sang Keun;Kim, Jung Young;Lee, Kyu Chul;Lim, Il Han;Lee, Yong Jin
    • Journal of Radiopharmaceuticals and Molecular Probes
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    • v.4 no.2
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    • pp.65-72
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    • 2018
  • Prostate specific membrane antigen (PSMA) is a cell surface membrane protein, which is overexpressed in most prostate cancer. Recently, PET imaging with $[^{68}Ga]$PSMA-HBED-CC has been widely used for the diagnosis of recurrent prostate cancer and the studies on the diagnostic potential of $^{64}Cu$-labeled PSMA ligands reported actively. In this study, we monitored with biological evaluation in vivo and PET imaging of $^{64}Cu$-labeled PSMA ligand ($[^{64}Cu]$PSMA-617). The radiolabelling efficiency and stability of $[^{64}Cu]$PSMA-617 were confirmed by radio-thin layer chromatography. The radiolabeling efficiency of $[^{64}Cu]$PSMA-617 showed over 95%, and stabilities of intact remained over 98% in both human and mouse serum for 48 h. In normal male mice, in vivo uptake of $[^{64}Cu]$PSMA-617 in several organs was measured at 2, 4, 6, 24, 48 h after injection. Rapid blood clearance was observed for $[^{64}Cu]$PSMA-617. The high uptake was observed in the lung, liver, intestines and kidneys at 2 h postinjection, but was low in the other organs (1-2 %ID/g) at 4 h. The dynamic PET/CT images of 22RV1 tumor-bearing nude mice were acquired during 60 min and additionally acquired 24 h and 48 h after injection. In dynamic PET images, $[^{64}Cu]$PSMA-617 uptake ratio in tumors versus muscle was increased as time elaplsed until 60 minutes and remained in tumors at 48 h. In these results, the PET/CT imaging using $[^{64}Cu]$PSMA-617 in prostate cancer is expected to be useful for the diagnosis and treatment of prostate cancer patients.