• Title/Summary/Keyword: QM

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Force Field Parameters for 3-Nitrotyrosine and 6-Nitrotryptophan

  • Myung, Yoo-Chan;Han, Sang-Hwa
    • Bulletin of the Korean Chemical Society
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    • v.31 no.9
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    • pp.2581-2587
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    • 2010
  • Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.

Optimal Production of N-acetyl-$\beta$-D-glucosamine Using Chitinolytic Enzyme (Chitinolytic Enzyme을 이용한 N-acetyl-$\beta$-D-glucosamine의 최적생산)

  • 이천우;이은영장상목김광
    • KSBB Journal
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    • v.11 no.6
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    • pp.696-703
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    • 1996
  • The bacterium Serratia marcescens QM Bl466 produces selectively large amount of chitinolytic enzymes(about 1mg/L medium). Enzymatic hydrolysis of chitin to N-acelyl-${\beta}$-D-glucosamine(NAG) is performed by a system consisting of two hydrolases : chitinase and chilobiase. Objectives of this study included optimization of a microbial host by using chitin particles for chitinase/chitobiase production and secretion and also development of batch fermentation system for high cell density cultivalion of S. marcescens QM B1466. Also, the influence of chitin source and carboxymethyl(CM) chitin on chitinase/chitobiase production and NAG production was investigated. When carboxymethyl chitin was substituted for colloidal and practical grade chitin, the chitinase activity was increased about 7∼10U/mL. In this case, the ratio of chitinase/chitobiase was 30.03U/3.44U(9:1). The highest amounts of NAG(3.0g/L) was obtained.

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Characteristics of the Ceramic Filter Using $0.05Pb(Al_{2/3}W_{1/3})O_3-0.95Pb(Zr_{0.52}Ti_{0.48}O_3$Ceramic System ($0.05Pb(Al_{2/3}W_{1/3})O_3-0.95Pb(Zr_{0.52}Ti_{0.48})O_3$계를 이용한 세라믹 필터 특성)

  • 김남진;윤석진;유광수;김현재;정형진
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.2 no.2
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    • pp.71-76
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    • 1992
  • Piezoceramic filters were fabricated by adding $MnO_2 and FeZ0_3$ to the $0.05Pb(Al_{2/3}W_{1/3})O_3-0.95Pb(Zr_{0.52}Ti0.48)O_3$ system using photolithography method. As the amounts of $MnO_2$ increased, the electro-mechanical coupling factor(Kp) decresed. On the other hand, for $Fe_2O_3$ added samples, Kp was 57%, but mechanical quality factor(Qm) showed relatively low value. The passband widths were 155kHz for 0.3wt % $MnO_2$ addition and 260kHz for 0.1 wt % $Fe_2O_3$ addition, and were inversely propotional to Qm values. Group delay time characteristics showed Gausian for $MnO_2$ additions and Butterworth for$Fe_2O_3$ additions.

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Component Quality Certification System for Evaluation and Certification of COTS Components (COTS 컴포넌트의 평가 및 인증을 위한 컴포넌트 품질 인증 시스템)

  • 김수동;박지환;김남희
    • Journal of KIISE:Software and Applications
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    • v.30 no.12
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    • pp.1135-1148
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    • 2003
  • A commercial-off-the-shelf (COTS) component is an implementation of common functionality among family members, where an in-house component implements an organization-specific functionality. Typically, a COTS component has a producer and aset of potential consumers. Consumers evaluate COTS components thoroughly before they purchase, because these components are developed by third party producers and most consumers have ‘not-invented-here’ syndrome. Hence, evaluating the quality of COTS components becomes an important prerequisite to a successful component-based application development. In this paper, we identify the characteristics of COTS components, and derive a practical quality model for components, C-QM, which consists of quality factors, criteria and metrics and a qualify certification system, C-QCS. The top design goal of C-QM is set to provide a practically applicable comprehensive quality model which can be effectively applied in assessing the various quality aspects of COTS components.

A Study on the Effect of Quality Management Activities on Business Performance -Focused on Manufacturing Companies in Kazakhstan- (품질경영활동이 경영성과에 미치는 영향에 관한 연구 -카자흐스탄 제조기업을 대상으로-)

  • Gulnur, Shatekova;Lee, Jae-Ha
    • Journal of Convergence for Information Technology
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    • v.12 no.5
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    • pp.256-270
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    • 2022
  • This paper examined whether quality management(QM) positively impacts Kazakh companies' business performance (financial and non-financial performance). As a result of testing ten hypotheses based on the research model for 287 companies in Almaty, only eight hypotheses were supported. Top management leadership was identified as a critical factor that positively affected financial performance, and customer-centered thinking is strongly related to non-financial performance. Employee participation and quality information analysis factors also positively affected business performance, but their influence was lower than top management leadership and customer-centered thinking factors. Finally, the supplier management factor did not significantly affect business performance, and the two related hypotheses were not supported. These results are presumed to be due to the characteristics of the target companies, such as oil and raw material manufacturing and construction, rather than high-quality finished products.

Development of Standard Operating Procedures (SOPs), Standardization, TLC and HPTLC Fingerprinting of a Polyherbal Unani Formulation

  • Naaz, Arjumand;Viquar, Uzma;Naikodi, Mohammad Abdul Rasheed;Siddiqui, Javed Inam;Zakir, Mohammad;Kazmi, Munawwar Husain;Minhajuddin, Ahmed
    • CELLMED
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    • v.11 no.4
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    • pp.21.1-21.9
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    • 2021
  • Background: Unani System of Medicine (USM) has its origin to Greece. To ensure and develop the quality, authenticity of Unani drugs, standardization on modern analytical parameter is essential requirement for drugs. Objectives: The aimed of the present study was to develop a standard profile of "Qurṣ-e-Mafasil" by systematic study through authenticated ingredients, pharmacognostic identification followed by physicochemical, TLC, HPTLC fingerprinting analysis as per standard protocol. Material and Methods: In this study three batches of "Qurṣ-e-Mafasil" QM were prepared by standard method as per UPI had been followed by organoleptic properties of formulation such as appearance, color, odor, taste. Powder Microscopy and physicochemical studies were carried out such as Uniformity of weight, Friability, Disintegration time, hardness, LOD, ash vales and extractive values in like aqueous, alcohol & hexane. Further qualitative tests such as Thin-Layer Chromatography (TLC), and High-Performance Thin Layer Chromatography (HPTLC) studies were also carried out to develop fingerprint pattern of the alcoholic solvent extract of QM. Phytochemical screening was carried out in different solvent extracts such as alcoholic, aqueous and chloroform extracts to detect the presence phytoconstituents in the formulation QM. Heavy metals, Microbial Load Contamination and pesticidal residues were also determined. Results: Qurṣ-e-Mafasil showed tablet-like appearance, light brown colour, mild pungent odour and acrid taste. Uniformity of weight (mg), friability (rpm), and hardness (kg/cm) and disintegration time was ranged between (500 to 503), (0.0340 to 0.038), (8.40 to 8.67) and (4-5 minutes) respectively for the three batches. Loss in weight on drying at 105℃ was ranged between (8.3425 to 8.7346). Extracted values were calculated in distilled water ranged between (30.9091 to 31.4358), hexane (1.1419 to 1.4281), and alcohol (3.3352 to 3.3962). The ash values recorded were ranged between (3.7336 to 3.8378), and acid insoluble ash (0.5859 to 0.6112).

The combined algorithm on the time-based alarm processing and diagnosis for power plants (실시간 경보처리 및 진단 병합 알고리즘 개발)

  • 정학영;박현신
    • 제어로봇시스템학회:학술대회논문집
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    • 1997.10a
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    • pp.1782-1787
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    • 1997
  • A combined algorithm called APEXS(Alarm Processing and Diagnosis Expert System) for power plants has been developed on the time-based alarm processing with a proper alarm prioritization and a diagnosis with a qualitative model(QM), qualitative interpreter(QI), and a state-transition trees(STT).

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