• 제목/요약/키워드: secondary structure modeling.

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기가 비트급 소자 제작을 위한 3차원 몬테카를로 극 저 에너지 이온 주입 모델링 (Modeling of 3D Monte Carlo Ion Implantation in the Ultra-Low Energy for the Fabrication of Giga-Bit Devices)

  • 반용찬;권오섭;원태영
    • 대한전자공학회논문지SD
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    • 제37권10호
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    • pp.1-10
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    • 2000
  • 소자의 크기가 딥 서브 마이크론 이하로 작아짐에 따라 극 저 에너지 이온 주입의 정확한 모델링은 중요함을 더하게 되었다. 본 논문에서는 이체 충돌 근사(Binary Collision Approximation)에 기반을 둔 3차원 몬테카를로 이온 주입 시뮬레이터를 개발하였다. 이를 위하여, 저 에너지 이온 주입에 있어 이체 충동 근사 방법의 제한 요소인 전자 에너지 정지력에 대한 모델을 개선하였고, 다중 충돌 계산을 위한 모델을 적용하였다. 계산된 이온 주입 도펀트 분포 및 결함 분포는 실제 실험치와 일치함을 확인하였다. 또한, 3차원 이온 주입 시뮬레이션에 있어 계산 시간의 효율을 극대화 하고자, 본 연구에서는 이온 분포 복사법(Ion Distribution Replica Method)을 개발하였고, 복잡한 토폴로지를 갖는 다층 에이어의 이온 주입 공정에 있어 빠른 수행 시간 및 결과의 정확성을 확인하였다.

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FDM을 이용한 MT 탐사의 3차원 모형 반응 연구 (An Interpretive Analysis of Magnetotelluric Response for a Three-dimensional Body Using FDM)

  • 한누리;이성곤;송윤호;서정희
    • 지구물리와물리탐사
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    • 제7권2호
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    • pp.136-147
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    • 2004
  • 본 논문에서는 자기지전류 탐사법에 대한 3차원 이상체의 모형 반응 결과를 분석하였다. 분석에 이용된 3차원 모형은 비전도성 배경 매질 내에 전도성 고립이상체가 존재하는 모형과, 같은 모형에 전도성 표토층을 추가한 모형이다. 지하의 전도성 이상체에 의한 겉보기 전기비저항 이상에는 뚜렷한 주파수 의존성이 존재하며, 이는 이상체 주변에 발생되는 전류 집중 및 유도 전류 거동의 주파수 의존성 때문이다. 지표에서 tipper와 induction vector의 반응에도 뚜렷한 주파수 의존성이 존재하였으며, 그 외에도 tipper와 induction vector의 반응은 이상체의 위치와 직접적인 연관성이 존재하였다. 또한, 2차원 탐사를 가정하여 한 측선에서 겉보기 전기비저항과 위상, induction vector를 분석하면, 3차원 이상체의 존재 여부 및 위치 파악에 도움을 줄 것으로 판단되었다. 전도성 표토층을 추가한 모형의 반응은 대체적으로 고립이상체 모형의 반응과 비슷한 양상을 나타내었지만, 전도성 표토층의 영향으로 이상체에 의한 반응의 크기가 감소하였으며, 이상체의 영향이 나타나는 영역도 크게 감소하였다. 위와 같이 본 연구에서 논의된 3차원 모형 반응에 대한 분석 결과 및 그 방법은 지하 구조의 3차원 반응의 이해와 MT 탐사 자료의 해석에 효과적인 지침이 될 것으로 생각된다.

대형 수목의 이식공법 - 천안시 팽나무와 안동시 은행나무 사례 - (A Study on the Transplantation Methods of Large Trees - The Case of Celtis Sinensis in Chonan and Ginkgo biloba in Andong -)

  • 임재홍;이재근;김학범
    • 한국조경학회지
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    • 제30권4호
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    • pp.92-104
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    • 2002
  • This study investigates, analyzes, and summarizes Dansplantation techniques and methods through practical methodology centering on fieldwork in order to present effective planting methods for large trees that have important significance. The conclusions are as follows : 1. The transplantation process of a large tree generally consists of the stages of digging up a tree, manufacturing a carrier frame, loading the tee on a vehicle, transporting, transplanting the tree, installing a strut and maintaining and managing the new transplant. In addition, planting a tree on a mounted place includes the primary procedures of trimming out the root, and preparing for transplanting the tree on a mounted place, as well as the secondary work of trimming out the root, transplanting a tree on a mounted place, maintenance and management. 2. In order to decide on a transplantation method for a large-sized tree, a structure calculation has to be performed first. That is, one must calculate the weight of the tree and the allowable stress of the strut (H-beam, etc.) fhst and then decide on the upper method through computer modeling based upon this structural calculation. 3. As a result of the analysis of a transplanted tree using the life soil method, it was confirmed that large quantities of feeder roots had developed around the root within a short time after the transplantation. The life soil method has proven to be very effective for transplantation of large-sized trees. 4. As for the production method of an H-beam strut frame, it was found that the manufacturing process and disassembly process were simple and proper; therefore, the H-beam frame is an appropriate structure to be used in the transplantation of large trees. 5. The concavo-convex method, which consists of filling the life soil in the concavo-convex area around the root, was found to be a method that promotes the growth of feeder roots within a short period of time and saves the supply of water at the same time.

Leaf-specific pathogenesis-related 10 homolog, PgPR-10.3, shows in silico binding affinity with several biologically important molecules

  • Han, Jin Haeng;Lee, Jin Hee;Lee, Ok Ran
    • Journal of Ginseng Research
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    • 제39권4호
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    • pp.406-413
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    • 2015
  • Background: Pathogenesis-related 10 (PR-10) proteins are small, cytosolic proteins with a similar three-dimensional structure. Crystal structures for several PR-10 homologs have similar overall folding patterns, with an unusually large internal cavity that is a binding site for biologically important molecules. Although structural information on PR-10 proteins is substantial, understanding of their biological function remains limited. Here, we showed that one of the PgPR-10 homologs, PgPR-10.3, shares binding properties with flavonoids, kinetin, emodin, deoxycholic acid, and ginsenoside Re (1 of the steroid glycosides). Methods: Gene expression patterns of PgPR-10.3 were analyzed by quantitative real-time PCR. The three-dimensional structure of PgPR-10 proteins was visualized by homology modeling, and docking to retrieve biologically active molecules was performed using AutoDock4 program. Results: Transcript levels of PgPR-10.3 expressed in leaves, stems, and roots of 3-wk-old ginseng plantlets were on average 86-fold lower than those of PgPR-10.2. In mature 2-yr-old ginseng plants, the mRNA of PgPR-10.3 is restricted to leaves. Ginsenoside Re production is especially prominent in leaves of Panax ginseng Meyer, and the binding property of PgPR-10.3 with ginsenoside Re suggests that this protein has an important role in the control of secondary metabolism. Conclusion: Although ginseng PR-10.3 gene is expressed in all organs of 3-wk-old plantlets, its expression is restricted to leaves in mature 2-yr-old ginseng plants. The putative binding property of PgPR-10.3 with Re is intriguing. Further verification of binding affinity with other biologically important molecules in the large hydrophobic cavity of PgPR-10.3 may provide an insight into the biological features of PR-10 proteins.

Molecular characterization and functional annotation of a hypothetical protein (SCO0618) of Streptomyces coelicolor A3(2)

  • Ferdous, Nadim;Reza, Mahjerin Nasrin;Emon, Md. Tabassum Hossain;Islam, Md. Shariful;Mohiuddin, A.K.M.;Hossain, Mohammad Uzzal
    • Genomics & Informatics
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    • 제18권3호
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    • pp.28.1-28.9
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    • 2020
  • Streptomyces coelicolor is a gram-positive soil bacterium which is well known for the production of several antibiotics used in various biotechnological applications. But numerous proteins from its genome are considered hypothetical proteins. Therefore, the present study aimed to reveal the functions of a hypothetical protein from the genome of S. coelicolor. Several bioinformatics tools were employed to predict the structure and function of this protein. Sequence similarity was searched through the available bioinformatics databases to find out the homologous protein. The secondary and tertiary structure were predicted and further validated with quality assessment tools. Furthermore, the active site and the interacting proteins were also explored with the utilization of CASTp and STRING server. The hypothetical protein showed the important biological activity having with two functional domain including POD-like_MBL-fold and rhodanese homology domain. The functional annotation exposed that the selected hypothetical protein could show the hydrolase activity. Furthermore, protein-protein interactions of selected hypothetical protein revealed several functional partners those have the significant role for the bacterial survival. At last, the current study depicts that the annotated hypothetical protein is linked with hydrolase activity which might be of great interest to the further research in bacterial genetics.

Exploring the Catalytic Significant Residues of Serine Protease Using Substrate-Enriched Residues and a Peptidase Inhibitor

  • Khan, Zahoor;Shafique, Maryam;Zeb, Amir;Jabeen, Nusrat;Naz, Sehar Afshan;Zubair, Arif
    • 한국미생물·생명공학회지
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    • 제49권1호
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    • pp.65-74
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    • 2021
  • Serine proteases are the most versatile proteolytic enzymes with tremendous applications in various industrial processes. This study was designed to investigate the biochemical properties, critical residues, and the catalytic potential of alkaline serine protease using in-silico approaches. The primary sequence was analyzed using ProtParam, SignalP, and Phyre2 tools to investigate biochemical properties, signal peptide, and secondary structure, respectively. The three-dimensional structure of the enzyme was modeled using the MODELLER program present in Discovery Studio followed by Molecular Dynamics simulation using GROMACS 5.0.7 package with CHARMM36m force field. The proteolytic potential was measured by performing docking with casein- and keratin-enriched residues, while the effect of the inhibitor was studied using phenylmethylsulfonyl fluoride, (PMSF) applying GOLDv5.2.2. Molecular weight, instability index, aliphatic index, and isoelectric point for serine protease were 39.53 kDa, 27.79, 82.20 and 8.91, respectively. The best model was selected based on the lowest MOLPDF score (1382.82) and DOPE score (-29984.07). The analysis using ProSA-web revealed a Z-score of -9.7, whereas 88.86% of the residues occupied the most favored region in the Ramachandran plot. Ser327, Asp138, Asn261, and Thr326 were found as critical residues involved in ligand binding and execution of biocatalysis. Our findings suggest that bioengineering of these critical residues may enhance the catalytic potential of this enzyme.

Ecosystem Health Diagnosis Using Integrative Multiple Eco-metric Model Approaches

  • Kim, Hyun-Mac;Choi, Ji-Woong;An, Kwang-Guk
    • Journal of Ecology and Environment
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    • 제36권1호
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    • pp.73-83
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    • 2013
  • The object of this study was to evaluate lotic ecosystem health using multiple eco-metric approaches such as water chemistry diagnosis, physical habitat health evaluations, and biological integrity modeling at 100 streams of four major watersheds. For the study, eight chemical water quality parameters such as nutrients (N, P) and organic material were measured and 11-metric models of Qualitative Habitat Evaluation Index (QHEI) and multiple eco-metric health assessment model (MEHA) were applied to the four major watershed. Nutrient analysis of nitrogen (N) and phosphorus (P) in all watersheds indicated a eutrophic state depending on the locations of sampling streams. Physical habitat health, based on the QHEI model, averaged 114 (range: 56 - 194), judging as a "good condition" by the criteria of Plafkin et al. (1989). In addition, primary (H1 - H4), secondary (H5 - H7), and tertiary habitat metric variables (H8 - H11) were analyzed in relation to the physical habitat degradations. The plots of tolerant species ($P_{TS}$) and sensitive species ($P_{SS}$) to water quality showed that the proportions of $P_{TS}$ had positive linear functions with nutrients, and that the $P_{SS}$ had inverse linear relations with the chemical variables. The model of eco-metric health assessment showed that mean MEHA was 20.4, indicating a fair condition. Overall, our data suggest that water chemistry, based on nutrients and organic matter, directly modified the trophic structures in relation to food chain in the aquatic ecosystems, and then these directly influenced the compositions of tolerance/sensitive species, resulting in degradations of overall ecological health.

Trans-disciplinary Approach to Molecular Modeling and Experiment in PDP Materials

  • Takaba, Hiromitsu;Serizawa, Kazumi;Onuma, Hiroaki;Kikuchi, Hiromi;Suzuki, Ai;Sahnoun, Riadh;Koyama, Michihisa;Tsuboi, Hideyuki;Hatakeyama, Nozomu;Endou, Akira;Carpio, Carlos A. Del;Kubo, Momoji;Kajiyama, Hiroshi;Miyamoto, Akira
    • 한국정보디스플레이학회:학술대회논문집
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    • 한국정보디스플레이학회 2008년도 International Meeting on Information Display
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    • pp.1441-1444
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    • 2008
  • We developed ultra-accelerated quantum chemical molecular dynamics and spectroscopic characterization simulators for development of PDP materials. By combination of these simulators, realistic structure of PDP materials is drawn on the computer. Furthermore, based on the structures, various properties such as cathode luminescence spectrum and secondary electron emission, is successfully evaluated. The strategy of "Experiment integrated Computational Chemistry" using developed simulators will presented that has the potential in being powerful tool for designing the PDP materials.

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Molecular Characterization of the Recombinant A-chain of a Type II Ribosome-Inactivating Protein (RIP) from Viscum album coloratum and Structural Basis on its Ribosome-Inactivating Activity and the Sugar-binding Properties of the B-chain

  • Ye, Wenhui;Nanga, Ravi Prakash Reddy;Kang, Cong Bao;Song, Joo-Hye;Song, Seong-Kyu;Yoon, Ho-Sup
    • BMB Reports
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    • 제39권5호
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    • pp.560-570
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    • 2006
  • Mistletoe (Viscum album) lectins, which are classified as a type II ribosome-inactivating protein (RIP) due to their unique biological function and the potential medical and therapeutic application in cancer cells, receive a rising attention. The heterodimeric glycoproteins contain the A-chain with catalytic activity and the B-chain with sugar binding properties. In recent years, studies involving the lectins from the white berry European mistletoe (Viscum album) and the yellow berry Korean mistletoe (Viscum album coloratum) have been described. However, the detailed mechanism in exerting unique cytotoxic effect on cancer cells still remains unclear. Here, we aim to understand and define the molecular basis and biological effects of the type II RIPs, through the studies of the recombinant Korean mistletoe lectin. To this end, we expressed, purified the recombinant Korean mistletoe lectin (rKML), and investigated its molecular characteristics in vitro, its cytotoxicity and ability to induce apoptotic cell death in cancer cells. To gain structural basis for its catalytic activity and sugar binding properties, we performed homology modeling studies based on the high degree of sequence identity and conserved secondary structure prediction between Korean and European, Himalayan mistletoe lectins, and Ricin.

무인패션점포 수용 - 점포속성의 영향과 소비자 기술준비도의 조절효과 - (Consumer Acceptance of Cashierless Fashion Stores -Effect of Store Attributes and the Moderating Role of Consumer Technical Readiness-)

  • 박소윤;안수경
    • 한국의류산업학회지
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    • 제25권1호
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    • pp.11-23
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    • 2023
  • With the proliferation of the "Untact" culture (non-face-to-face society), advanced technologies have accelerated the cashierless systems in the retail context. Cashierless fashion stores are expected to grow rapidly in the same way automated convenience stores grew in popularity. Applying the extended technology acceptance theory, this study aims to investigate how the attributes of cashierless fashion store influence consumers' acceptance of it and to examine how consumer's technology readiness moderates the model. Two online surveys-preliminary and secondary-were conducted to collect data from consumers in their 20s and 30s who had experienced cashierless stores over the past year. To analyze a total of 423 responses, this study conducted a confirmatory factor analysis, a multi-group factor analysis, a multi-group structure equation modeling, and a descriptive analysis. The results demonstrate that convenience, trustworthiness, and price had a positive impact on perceived ease of use, while service quality had a negative one. Enjoyment, convenience, trustworthiness, and price positively influenced perceived usefulness. Both perceived ease of use and usefulness increased the intention to use. Furthermore, the multi-group comparison confirmed that the positive dimensions of consumer's technology readiness played a moderating role in the model. This study provides a research foundation for consumer acceptance of technologically advanced stores and offers practical implications to companies planning cashierless fashion stores.