• Title/Summary/Keyword: Energy Informatics

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Multilevel Precision-Based Rational Design of Chemical Inhibitors Targeting the Hydrophobic Cleft of Toxoplasma gondii Apical Membrane Antigen 1 (AMA1)

  • Vetrivel, Umashankar;Muralikumar, Shalini;Mahalakshmi, B;K, Lily Therese;HN, Madhavan;Alameen, Mohamed;Thirumudi, Indhuja
    • Genomics & Informatics
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    • v.14 no.2
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    • pp.53-61
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    • 2016
  • Toxoplasma gondii is an intracellular Apicomplexan parasite and a causative agent of toxoplasmosis in human. It causes encephalitis, uveitis, chorioretinitis, and congenital infection. T. gondii invades the host cell by forming a moving junction (MJ) complex. This complex formation is initiated by intermolecular interactions between the two secretory parasitic proteins-namely, apical membrane antigen 1 (AMA1) and rhoptry neck protein 2 (RON2) and is critically essential for the host invasion process. By this study, we propose two potential leads, NSC95522 and NSC179676 that can efficiently target the AMA1 hydrophobic cleft, which is a hotspot for targeting MJ complex formation. The proposed leads are the result of an exhaustive conformational search-based virtual screen with multilevel precision scoring of the docking affinities. These two compounds surpassed all the precision levels of docking and also the stringent post docking and cumulative molecular dynamics evaluations. Moreover, the backbone flexibility of hotspot residues in the hydrophobic cleft, which has been previously reported to be essential for accommodative binding of RON2 to AMA1, was also highly perturbed by these compounds. Furthermore, binding free energy calculations of these two compounds also revealed a significant affinity to AMA1. Machine learning approaches also predicted these two compounds to possess more relevant activities. Hence, these two leads, NSC95522 and NSC179676, may prove to be potential inhibitors targeting AMA1-RON2 complex formation towards combating toxoplasmosis.

Serum albumin levels and their correlates among individuals with motor disorders at five institutions in Japan

  • Ohwada, Hiroko;Nakayama, Takeo;Kanaya, Yuki;Tanaka, Yuki
    • Nutrition Research and Practice
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    • v.11 no.1
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    • pp.57-63
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    • 2017
  • BACKGROUND/OBJECTIVES: The level of serum albumin is an index of nourishment care and management. However, the distribution and correlates of serum albumin levels among individuals with motor disorders have not been reported until now. Therefore, we examined the distribution and correlates of serum albumin levels among individuals with motor disorders. SUBJECTS/METHODS: A cross-sectional study on 249 individuals with motor disabilities (144 men, mean age: 51.4 years; 105 women, mean age: 51.4 years) was conducted at five institutions in Ibaraki Prefecture, Japan in 2008. The results were compared with data from the National Health and Nutrition Survey. RESULTS: The mean serum albumin levels were $4.0{\pm}0.4g/dL$ for men and $3.8{\pm}0.5g/dL$ for women. Overall, 17 (11.8%) men and 25 (23.8%) women had hypoalbuminemia (serum albumin level ${\leq}3.5g/dL$); these proportions were greater than those among healthy Japanese adults (${\leq}1%$). Low serum albumin level was related with female sex, older age, low calf circumference, low relative daily energy intake, low hemoglobin (Hb), low blood platelet count, low high-density lipoprotein cholesterol (HDL-C), low $HbA_{1c}$, and high C-reactive protein (CRP) levels. The strongest correlates, based on standardized betas, were Hb (0.321), CRP (-0.279), and HDL-C (0.279) levels. CONCLUSIONS: These results indicate that the prevalence of hypoalbuminemia is higher in individuals with motor disabilities than in healthy individuals and that inflammation is a strong negative correlate of serum albumin levels. Therefore, inflammation should be examined for the assessment of hypoalbuminemia among institutionalized individuals with motor disabilities.

Experiments on granular flow in a hexagonal silo: a design that minimizes dynamic stresses

  • Hernandez-Cordero, Juan;Zenit, R.;Geffroy, E.;Mena, B.;Huilgol, R.R.
    • Korea-Australia Rheology Journal
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    • v.12 no.1
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    • pp.55-67
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    • 2000
  • In this paper, an experimental study of the rheological behavior of granular flow in a new type of storage silo is presented. The main characteristic of the new design is a hexagonal shape chosen with the objective of minimizing the stresses applied to the stored grains, and to reduce grain damage during the filling and emptying processes. Measurements of stress distribution and flow patterns are shown for a variety of granular materials. Because of the design of the silo, the granular material adopts its natural rest angle at all times eliminating collisional stresses and impacts between grains. A homogeneous, low friction flow is naturally achieved which provides a controlled stress distribution throughout the silo during filling and emptying. Secondary dynamic stresses, which are responsible for wall failure in conventional silos of the vertical type, are completely eliminated. A comparison between the two geometries is presented with data obtained for these silos and a number of granular materials. The discharge pattern inhibits powder formation in the silo and the filling system virtually eliminates unwanted material packing. Finally, notwithstanding the rheological advantages of this new design, the hexagonal cells that constitute the silo have many other advantages, such as the possible use of solar energy to control the humidity inside them. The cell type design allows for versatile storage capabilities and the elevation above the ground provides unlimited transportation facilities during emptying.

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People Count For Managing Hospital Facilities (병원시설의 출입 인원 관리를 위한 새로운 인원 계수 방법)

  • Ryoo, Yun-Kyoo
    • Journal of the Health Care and Life Science
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    • v.8 no.2
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    • pp.121-125
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    • 2020
  • People counting has always been a method of interest for maximizing energy saving by identifying the congestion level or amount of use of a specific facility to efficiently manage the facility, or automatically implementing a power saving function by identifying the number of people entering and exiting a specific place such as a toilet. The method of counting people by image processing is very expensive and has the disadvantage of being severely affected by the surrounding environment of the lighting. In the case of the area sensor, there is a disadvantage of counting as one person when the number of people passes close with arms folded. In order to solve the existing method, which is expensive, affected by lighting, or inaccurate the number of people in certain cases, this paper proposes a new method of counting people using the principle of LiADAR. Accurate counting of the number of people entering the hospital will help manage hospital facilities, but it will also help to establish effective quarantine measures at the present time when Corona 19 is prevalent.

Molecular insights into the role of genetic determinants of congenital hypothyroidism

  • Kollati, Yedukondalu;Akella, Radha Rama Devi;Naushad, Shaik Mohammad;Patel, Rajesh K.;Reddy, G. Bhanuprakash;Dirisala, Vijaya R.
    • Genomics & Informatics
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    • v.19 no.3
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    • pp.29.1-29.10
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    • 2021
  • In our previous studies, we have demonstrated the association of certain variants of the thyroid-stimulating hormone receptor (TSHR), thyroid peroxidase (TPO), and thyroglobulin (TG) genes with congenital hypothyroidism. Herein, we explored the mechanistic basis for this association using different in silico tools. The mRNA 3'-untranslated region (3'-UTR) plays key roles in gene expression at the post-transcriptional level. In TSHR variants (rs2268477, rs7144481, and rs17630128), the binding affinity of microRNAs (miRs) (hsa-miR-154-5p, hsa-miR-376a-2-5p, hsa-miR-3935, hsa-miR-4280, and hsa-miR-6858-3p) to the 3'-UTR is disrupted, affecting post-transcriptional gene regulation. TPO and TG are the two key proteins necessary for the biosynthesis of thyroid hormones in the presence of iodide and H2O2. Reduced stability of these proteins leads to aberrant biosynthesis of thyroid hormones. Compared to the wild-type TPO protein, the p.S398T variant was found to exhibit less stability and significant rearrangements of intra-atomic bonds affecting the stoichiometry and substrate binding (binding energies, ΔG of wild-type vs. mutant: -15 vs. -13.8 kcal/mol; and dissociation constant, Kd of wild-type vs. mutant: 7.2E-12 vs. 7.0E-11 M). The missense mutations p.G653D and p.R1999W on the TG protein showed altered ΔG(0.24 kcal/mol and 0.79 kcal/mol, respectively). In conclusion, an in silico analysis of TSHR genetic variants in the 3'-UTR showed that they alter the binding affinities of different miRs. The TPO protein structure and mutant protein complex (p.S398T) are less stable, with potentially deleterious effects. A structural and energy analysis showed that TG mutations (p.G653D and p.R1999W) reduce the stability of the TG protein and affect its structure-functional relationship.

Operating Voltage Prediction in Mobile Semiconductor Manufacturing Process Using Machine Learning (기계학습을 활용한 모바일 반도체 제조 공정에서 동작 전압 예측)

  • Inhwan Baek;Seungwoo Jang;Kwangsu Kim
    • Journal of the Semiconductor & Display Technology
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    • v.22 no.1
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    • pp.124-128
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    • 2023
  • Semiconductor engineers have long sought to enhance the energy efficiency of mobile semiconductors by reducing their voltage. During the final stages of the semiconductor manufacturing process, the screening and evaluation of voltage is crucial. However, determining the optimal test start voltage presents a significant challenge as it can increase testing time. In the semiconductor manufacturing process, a wealth of test element group information is collected. If this information can be controlled to predict the test voltage, it could lead to a reduction in testing time and increase the probability of identifying the optimal voltage. To achieve this, this paper is exploring machine learning techniques, such as linear regression and ensemble models, that can leverage large amounts of information for voltage prediction. The outcomes of these machine learning methods not only demonstrate high consistency but can also be used for feature engineering to enhance accuracy in future processes.

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In silico annotation of a hypothetical protein from Listeria monocytogenes EGD-e unfolds a toxin protein of the type II secretion system

  • Maisha Tasneem;Shipan Das Gupta;Monira Binte Momin;Kazi Modasser Hossain;Tasnim Binta Osman;Fazley Rabbi
    • Genomics & Informatics
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    • v.21 no.1
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    • pp.7.1-7.11
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    • 2023
  • The gram-positive bacterium Listeria monocytogenes is an important foodborne intracellular pathogen that is widespread in the environment. The functions of hypothetical proteins (HP) from various pathogenic bacteria have been successfully annotated using a variety of bioinformatics strategies. In this study, a HP Imo0888 (NP_464414.1) from the Listeria monocytogenes EGD-e strain was annotated using several bioinformatics tools. Various techniques, including CELLO, PSORTb, and SOSUIGramN, identified the candidate protein as cytoplasmic. Domain and motif analysis revealed that the target protein is a PemK/MazF-like toxin protein of the type II toxin-antitoxin system (TAS) which was consistent with BLASTp analysis. Through secondary structure analysis, we found the random coil to be the most frequent. The Alpha Fold 2 Protein Structure Prediction Database was used to determine the three-dimensional (3D) structure of the HP using the template structure of a type II TAS PemK/MazF family toxin protein (DB ID_AFDB: A0A4B9HQB9) with 99.1% sequence identity. Various quality evaluation tools, such as PROCHECK, ERRAT, Verify 3D, and QMEAN were used to validate the 3D structure. Following the YASARA energy minimization method, the target protein's 3D structure became more stable. The active site of the developed 3D structure was determined by the CASTp server. Most pathogens that harbor TAS create a crucial risk to human health. Our aim to annotate the HP Imo088 found in Listeria could offer a chance to understand bacterial pathogenicity and identify a number of potential targets for drug development.

Recycle of the Glass Fiber Obtained from the Roving Cloth of FRP I: Study for the Physical Properties of Fiber-reinforced Mortar (폐 FRP 선박의 로빙층에서 분리한 유리섬유의 재활용 I: 섬유강화 모르타르의 물성에 관한 연구)

  • Yoon, Koo-Young;Kim, Yong-Seop;Lee, Seung-Hee
    • Journal of the Korean Society for Marine Environment & Energy
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    • v.10 no.2
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    • pp.102-106
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    • 2007
  • While the effort has been made in recycling the FRP (Fiber Reinforced Plastic) used for the medium-to-small size ships, researchers try to find out the methods more favorable for the environments and more value-added. In respect to the fact that the FRP consists of two types of layers, roving and mat, differentiated by the 2-dimensional structure, our group was able to separate the layers of FRP instead of grinding it. The roving cloth was cut to the long glass fibers (about 50 mm long; calling it 'F-fiber' afterwards). F-fiber showed increasing tensile strength and chemical-resistance possibly due to the remained resin (about 25% by weight). In this experiment fiber-reinforced mortars are made of the F-fiber as a recycling method of FRP. The mortar containing 2% (v/v) F-fiber results in 34.6% increment of bending strength from the standard after 28 day curing. The resulting strength is similar to that of the mortar with imported polyvinyl fiber P-54. These results imply that F-fiber can be applied to the 'fiber reinforced mortar' and furthermore may be a substitute for the imported fibers.

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Strength toss of F-Fiber Obtained from Recycling FRP Ship in a Basic Solution (폐 FRP 선박에서 분리하여 얻은 F섬유의 염기성 용액에서의 강도저하)

  • Lee, Seung-Hee;Kim, Yong-Seop;Yoon, Koo-Young
    • Journal of the Korean Society for Marine Environment & Energy
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    • v.11 no.1
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    • pp.42-45
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    • 2008
  • It has been reported that FRP (fiber reinforced plastic) can be recycled by separating into layers instead of crushing into powder. F-fiber obtained from roving layer separated from FRP, has bigger tensile strength than the bundle of glass fibers of which FRP was made (more than 90%). SEM image of F-fiber shows the presence of some resin. Under the proposition of usage of F-fiber in the concrete material, tensile strength is examined after soaking in a basic solution (NaOH+KOH). The reaction mechanism of strength loss may be considered as an attack of hydroxide ion ($OH^-$) on a chemical bond of Si-O-Si of glass fiber. The simulation graph of the strength loss data implies certain reaction mechanism. While in the early stage kinetically controlled reaction results in a fast drop of tensile strength, after 30 days dispersion rate of hydroxide ion plays a major role in strength loss. This result is similar to the one for the AR glass. An extrapolation of the graph would make an assumption about the lift time of F-fiber possible.

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Experimental Study on the Stress Variation of Concrete Containing F-fiber Extracted from Waste FRP (폐 FRP로부터 분리한 F-섬유를 이용한 콘크리트 강도 특성 변화에 대한 실험적 연구)

  • Yoon, Koo Young;Park, Jong Won;Lee, Seung Hee
    • Journal of the Korean Society for Marine Environment & Energy
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    • v.17 no.1
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    • pp.42-45
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    • 2014
  • Even though to discard the waste FRP (Fiber-Reinforced Plastic) is urgent and problematic, the way to do it has not been efficient. In our project team the FRP have been splitted into some layers which have different physical properties; mat and roving layers. Among those, the roving layer woven like a basket by bundles of glass fibers has been cut into reusable fibers called 'F-fiber'. F-fiber is 1 mm or 3 mm in width and 3 cm in length. It is used in fiber-reinforced concrete (FRC) with 0.5%, 0.7%, 1.0%, or 1.5% of volume ratio. Produced FRC was tested in compressive, tensile, and bending stress in contrast to the without-fiber (standard) concrete and 0.1% polypropylene reinforced concrete (PP-FRC). The tensile and bending stresses are more or less those of PP-FRC. The compressive stress, however, is similar (with 3 mm F-fiber) to or lower (with 1 mm F-fiber) than that of standard concrete. Conclusively the usage of the waste FRC in concrete is advised to be limited to the one where the compressive stress is not much critical.