• Title/Summary/Keyword: Molecular dynamic

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Systems Biology - A Pivotal Research Methodology for Understanding the Mechanisms of Traditional Medicine

  • Lee, Soojin
    • Journal of Pharmacopuncture
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    • v.18 no.3
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    • pp.11-18
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    • 2015
  • Objectives: Systems biology is a novel subject in the field of life science that aims at a systems' level understanding of biological systems. Because of the significant progress in high-throughput technologies and molecular biology, systems biology occupies an important place in research during the post-genome era. Methods: The characteristics of systems biology and its applicability to traditional medicine research have been discussed from three points of view: data and databases, network analysis and inference, and modeling and systems prediction. Results: The existing databases are mostly associated with medicinal herbs and their activities, but new databases reflecting clinical situations and platforms to extract, visualize and analyze data easily need to be constructed. Network pharmacology is a key element of systems biology, so addressing the multi-component, multi-target aspect of pharmacology is important. Studies of network pharmacology highlight the drug target network and network target. Mathematical modeling and simulation are just in their infancy, but mathematical modeling of dynamic biological processes is a central aspect of systems biology. Computational simulations allow structured systems and their functional properties to be understood and the effects of herbal medicines in clinical situations to be predicted. Conclusion: Systems biology based on a holistic approach is a pivotal research methodology for understanding the mechanisms of traditional medicine. If systems biology is to be incorporated into traditional medicine, computational technologies and holistic insights need to be integrated.

The Dispersion Stability of Multi-Walled Carbon Nanotubes in the Presence of Poly(styrene/$\alpha-methyl$ styrene/acrylic acid) Random Terpolymer

  • Chang, Woo-Hyuck;Cheong, In-Woo;Shim, Sang-Eun;Choe, Soon-Ja
    • Macromolecular Research
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    • v.14 no.5
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    • pp.545-551
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    • 2006
  • Aqueous dispersions of pristine and functionalized (COOH- and $NH_2$-) multi-walled, carbon nanotubes (MWNTs) were prepared by using three types of surf act ants: sodium dodecyl sulfate (SDS, anionic), PEO-PPO-PEO (Pluronic P84, non-ionic), and poly(styrene/$\alpha-methyl$ styrene/acrylic acid) random terpolymer, i.e., alkali-soluble resin (ASR). The aggregate size, $\zeta-potential$, and storage stability of the MWNT aqueous dispersions were investigated by using dynamic light scattering and the turbidity method at room temperature. The exfoliation of the MWNT aggregates was determined by a UV-visible spectrophotometer and the morphology of the surfactant-coated MWNTs was observed by transmission electron microscopy (TEM). In all cases, ASR showed better dispersion stability with the smallest aggregate size, compared with the other surfactants, because of its unique molecular structure, i.e., randomly incorporated carboxylic acid groups and planar phenyl groups that can be irreversibly and effectively adsorbed on the MWNT surface. A predominantly-exfoliated morphology of MWNTs was observed in the presence of ASR from the strong intensity of the UV-vis spectrum at 263 nm.

Synthesis and Surface Relief Gratings of Three-Armed Star-Shaped Molecules Bearing 4-(N,N-Diphenyl)Amino-4'-Nitroazobenzene Chromophores

  • Lee, Jung-Eun;Jung, Kyung-Moon;Cho, Min-Ju;Kim, Kyung-Hwan;Choi, Dong-Hoon
    • Macromolecular Research
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    • v.16 no.5
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    • pp.434-440
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    • 2008
  • Three-armed, star-shaped molecules containing 4-(N,N-diphenyl)amino-4'-nitroazobenzene chromophores were synthesized to study the diffraction behavior after inscribing surface relief gratings. The two molecules differed in terms of their mode of chromophore attachment to the core. In compound 5, they were bound to the core laterally through alkylene spacers, whereas the chromophores were tethered perpendicularly to the core in compound 4. Although 60 wt% of the polar azobenzene chromophores was comprised of large molecules, no aggregation behavior was observed in the absorption spectra of the thin films. The surface relief gratings were elaborated on the surface of the molecular films by the two-beam interference method. The dynamics of grating formation were studied in terms of the diffraction efficiency using two different film samples made up of two star-shaped molecules. The maximum diffraction efficiency of D-$(ENAZ)_3$, compound 4, was measured to be about 30%, which was significantly high. The mode of chromophore attachment affected the dynamic properties of the diffraction gratings.

Application of Probiotics for the Production of Safe and High-quality Poultry Meat

  • Park, Yong Ha;Hamidon, Farizal;Rajangan, Chandraprasad;Soh, Kim Pong;Gan, Chee Yuen;Lim, Theam Soon;Abdullah, Wan Nadiah Wan;Liong, Min Tze
    • Food Science of Animal Resources
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    • v.36 no.5
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    • pp.567-576
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    • 2016
  • Poultry industry has always been a dynamic and integral part of national economies in many countries. Economic losses incur especially in large-scale rearing facilities, often attributed to the deterioration of environmental conditions, poultry exposure to stressors and development of diseases. While antibiotics have been commonly used for prophylactic purposes and as growth stimulants, extensive documentation of antimicrobial resistance among pathogenic bacteria due to indiscriminate utilization of antibiotic in the industry has led to public and governmental outcries. Elimination of antibiotics from poultry production has thus encouraged intensive search for alternatives. In this review, we discuss the immense potential of probiotics to fill the gap as alternative growth promoters and evidences of beneficial effects of probiotic application in poultry production.

LITHOAUTOTROPHIC NITROGEN REMOVAL WITH ANAEROBIC GRANULAR SLUDGE AS SEED BIOMASS AND ITS MICROBIAL COMMUNITY

  • Ahn, Young-Ho;Lee, Jin-Woo;Kim, Hee-Chul;Kwon, Soo-Youl
    • Environmental Engineering Research
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    • v.11 no.4
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    • pp.173-180
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    • 2006
  • Autotrophic nitrogen removal and its microbial community from a laboratory scale upflow anaerobic sludge bed reactor were characterized with dynamic behavior of nitrogen removal and sequencing result of molecular technique (DNA extraction, PCR and amplification of 16S rDNA), respectively. In the experiment treating inorganic wastewater, the anaerobic granular sludge from a full-scale UASB reactor treating industrial wastewater was inoculated as seed biomass. The operating results revealed that an addition of hydroxylamine would result in lithoautotrophic ammonium oxidation to nitrite/nitrate, and also hydrazine would play an important role for the success of sustainable nitrogen removal process. Total N and ammonium removal of 48% and 92% was observed, corresponding to nitrogen conversion of 0.023 g N/L-d. The reddish brown-colored granular sludge with a diameter of $1{\sim}2\;mm$ was observed at the lower part of sludge bed. The microbial characterization suggests that an anoxic ammonium oxidizer and an anoxic denitrifying autotrophic nitrifier contribute mainly to the nitrogen removal in the reactor. The results revealed the feasibility on development of high performance lithoautotrophic nitrogen removal process with its microbial granulation.

First-principles Study on the Formation of Solid-Electrolyte Interphase on the LiMn2O4 Cathode in Li-Ion Batteries (제일원리 전산모사를 통한 리튬 이온 전지의 LiMn2O4 전극-전해질 계면 반응 분석)

  • Choe, Dae-Hyeon;Gang, Jun-Hui;Han, Byeong-Chan
    • Proceedings of the Korean Institute of Surface Engineering Conference
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    • 2016.11a
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    • pp.97-97
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    • 2016
  • Development of advanced Li-ion battery cells with high durability is critical for safe operation, especially in applications to electric vehicles and portable electronic devices. Understanding fundamental mechanism on the formation of a solid-electrolyte interphase (SEI) layer, which plays a substantial role in the electrochemical stability of the Li-ion battery, in a cathode was rarely reported unlike in an anode. Using first-principles density functional theory (DFT) calculations and ab-initio molecular dynamic (AIMD) simulations we demonstrate atomic-level process on the generation of the SEI layer at the interface of a carbonate-based electrolyte and a spinel $LiMn_2O_4$ cathode. To accomplish the object we calculate the energy band alignment between the work function of the cathode and frontier orbitals of the electrolyte. We figure out that a proton abstraction from the carbonate-based electrolyte is a critical step for the initiation of an SEI layer formation. Our results can provide a design concept for stable Li-ion batteries by optimizing electrolytes to form proper SEI layers.

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The central regulator p62 between ubiquitin proteasome system and autophagy and its role in the mitophagy and Parkinson's disease

  • Shin, Woo Hyun;Park, Joon Hyung;Chung, Kwang Chul
    • BMB Reports
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    • v.53 no.1
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    • pp.56-63
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    • 2020
  • The ubiquitin-proteasome system (UPS) and autophagy are two major degradative pathways of proteins in eukaryotic cells. As about 30% of newly synthesized proteins are known to be misfolded under normal cell conditions, the precise and timely operation of the UPS and autophagy to remove them as well as their tightly controlled regulation, is so important for proper cell function and survival. In the UPS, target proteins are labeled by small proteins called ubiquitin, which are then transported to the proteasome complex for degradation. Alternatively, many greatly damaged proteins are believed to be delivered to the lysosome for autophagic degradation. Although these autophagy and UPS pathways have not been considered to be directly related, many recent studies proposed their close link and dynamic interconversion. In this review, we'll focus on the several regulatory molecules that function in both UPS and autophagy and their crosstalk. Among the proposed multiple modulators, we will take a closer look at the so-called main connector of UPS-autophagy regulation, p62. Last, the functional role of p62 in the mitophagy and its implication for the pathogenesis of Parkinson's disease, one of the major neurodegenerative diseases, will be briefly reviewed.

Model for the Inertial Focusing of Particles Using an Atmospheric Aerodynamic Lens (상압 공기역학적 렌즈의 입자 관성집속 모델)

  • Lee, Jin-Won;Lee, Min-Yeong
    • Transactions of the Korean Society of Mechanical Engineers B
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    • v.25 no.3
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    • pp.315-321
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    • 2001
  • Aerodynamic lenses are widely used in generating particle beams of high density and small diameter, but analytical or modeling studies are limited only in the free molecular regime. In this study, it is shown that generating particle beam is also possible in atmospheric pressure range, and the mechanism of generating particle beam using an orifice is analysed into three different parts : fluid dynamic contraction, diffusional defocusing, and inertial focusing. In laminar flow conditions, the diffusional defocusing effect can be neglected, and the effects of inertial focusing can be expressed in terms of the orifice size and Stokes number. Numerical experiments are done for two different orifices, d/D=1/5 and 1/10 and particle diameter d(sub)p=1-10 ㎛. The results for two different orifices can be made into a single curve when a modified Stokes number is used. The inertial focusing effect diminishes when the modified Stokes number becomes smaller than 10(sup)-2.

Adsorption Kinetics for Polymeric Additives in Papermaking Aqueous Fibrous Media by UV Spectroscopic Analysis

  • Yoon, Sung-Hoon;Chai, Xin-Sheng
    • Bulletin of the Korean Chemical Society
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    • v.27 no.11
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    • pp.1819-1824
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    • 2006
  • The general objective of the present study was to investigate the potential application of the UV spectroscopic method for determination of the polymeric additives present in papermaking fibrous stock solutions. The study also intended to establish the surface-chemical retention model associated with the adsorption kinetics of additives on fiber surfaces. Polyamide epichlorohydrin (PAE) wet strength resin and imidazolinium quaternary (IZQ) softening agents were selected to evaluate the analytical method. Concentrations of PAE and IZQ in solution were proportional to the UV absorption at 314 and 400 nm, respectively. The time-dependent behavior of polymeric additives obeyed a mono-molecular layer adsorption as characterized in Langmuir-type expression. The kinetic modeling for polymeric adsorption on fiber surfaces was based on a concept that polymeric adsorption on fiber surfaces has two distinguishable stages including initial dynamic adsorption phase and the final near-equilibrium state. The simulation model predicted not only the real-time additive adsorption behavior for polymeric additives at high accuracy once the kinetic parameters were determined, but showed a good agreement with the experimental data. The spectroscopic method examined on the PAE and IZQ adsorption study could potentially be considered as an effective tool for the wet-end retention control as applied to the paper industry.

Radiative transfer In General grid: RIG

  • Lee, Seok-Ho;Park, Young-Sun;Lee, Jeong-Eun
    • The Bulletin of The Korean Astronomical Society
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    • v.36 no.1
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    • pp.82.1-82.1
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    • 2011
  • We present a new code for solving non-LTE radiative transfer problems in a general grid (RIG). RIG develops from RATRAN code (Hogerheijde & van der Tak 2000) using the Accelerated Monte-Carlo method, and it can cope with line overlap effect among multiple molecular and atomic species. In this algorithm we make grids in arbitrary coordinates adequate to the problem, but, on the other hand, photons propagate in the Cartesian coordinates. For spherical, cylindrical and other well defined coordinate, the problem of tracing photon's path reduces to solving simple quadratic equations. For example, the outflow in the star formation have high dynamic range in scales from a few AU to ~ 0.1 pc and have also cylindrical symmetry. So, we have used (r, ${\alpha}$) coordinate system, where r is the distance from the origin and ${\alpha}$ is z/ R2 in the cylindrical coordinate of (R,z). The (r, ${\alpha}$) coordinate realizes the density - power function of r - and temperature distributions of the problems with smaller numbers of grid than the cylindrical coordinate does, and the former consumes less time to solve the problems than the latter.

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