• Title/Summary/Keyword: 3D alignment

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QM and Pharmacophore based 3D-QSAR of MK886 Analogues against mPGES-1

  • Pasha, F.A.;Muddassar, M.;Jung, Hwan-Won;Yang, Beom-Seok;Lee, Cheol-Ju;Oh, Jung-Soo;Cho, Seung-Joo;Cho, Hoon
    • Bulletin of the Korean Chemical Society
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    • v.29 no.3
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    • pp.647-655
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    • 2008
  • Microsomal prostaglandin E2 synthase (mPGES-1) is a potent target for pain and inflammation. Various QSAR (quantitative structure activity relationship) analyses used to understand the factors affecting inhibitory potency for a series of MK886 analogues. We derived four QSAR models utilizing various quantum mechanical (QM) descriptors. These QM models indicate that steric, electrostatic and hydrophobic interaction can be important factors. Common pharmacophore hypotheses (CPHs) also have studied. The QSAR model derived by best-fitted CPHs considering hydrophobic, negative group and ring effect gave a reasonable result (q2 = 0.77, r2 = 0.97 and Rtestset = 0.90). The pharmacophore-derived molecular alignment subsequently used for 3D-QSAR. The CoMFA (Comparative Molecular Field Analysis) and CoMSIA (Comparative Molecular Similarity Indices Analysis) techniques employed on same series of mPGES-1 inhibitors which gives a statistically reasonable result (CoMFA; q2 = 0.90, r2 = 0.99. CoMSIA; q2 = 0.93, r2 = 1.00). All modeling results (QM-based QSAR, pharmacophore modeling and 3D-QSAR) imply steric, electrostatic and hydrophobic contribution to the inhibitory activity. CoMFA and CoMSIA models suggest the introduction of bulky group around ring B may enhance the inhibitory activity.

3D-QSAR Studies on 2-(indol-5-yl)thiazole Derivatives as Xanthine Oxidase (XO) Inhibitors

  • Nagarajan, Santhosh Kumar;Madhavan, Thirumurthy
    • Journal of Integrative Natural Science
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    • v.8 no.4
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    • pp.258-266
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    • 2015
  • Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lung, kidney, heart, brain and plasma. It is involved in gout pathogenesis. In this study, we have performed Comparative Molecular Field Analysis (CoMFA) on a series of 2-(indol-5-yl) thiazole derivatives as xanthine oxidase (XO) inhibitors to identify the structural variations with their inhibitory activities. Ligand based CoMFA models were generated based on atom-by-atom matching alignment. In atom-by-atom matching, the bioactive conformation of highly active molecule 11 was generated using systematic search. Compounds were aligned using the bioactive conformation and it is used for model generation. Different CoMFA models were generated using different alignments and the best model yielded a cross-validated $q^2$ of 0.698 with five components and non-cross-validated correlation coefficient ($r^2$) of 0.992 with Fisher value as 236.431, and an estimated standard error of 0.068. The predictive ability of the best CoMFA models was found to be $r^2_{pred}$0.653. The CoMFA study revealed that the $R_3$ position of the structure is important in influencing the biological activity of the inhibitors. Electro positive groups and bulkier substituents in this position enhance the biological activity.

Internal evaluation of provisional restorations according to the dental CAD/CAM manufacturing method : Three-dimensional superimpositional analysis (치과 CAD/CAM 가공방식에 따른 임시보철물의 내면 적합도 : 3차원 중첩 분석)

  • Kim, Jae-Hong;Kim, Ki-Baek
    • Journal of Technologic Dentistry
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    • v.41 no.2
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    • pp.81-86
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    • 2019
  • Purpose: The purpose of the present study was to compare the internal fit of two different temporary restorations fabricated by dental CAD/CAM system and to evaluate clinical effectiveness. Methods: Composite resin tooth of the maxillary first molar was prepared as occlusal reduction(2.0mm), axial reduction(1mm offset), vertical angle(6 degree) and chamfer margin for a temporary crown and duplicated epoxy die was fabricated. The epoxy dies were used to fabricate provisional restorations by CAD/CAM milling technique or 3D-printing technique. The inner data from all crowns were superimposed on the master die file in the 'best-fit alignment' method using 3D analysis software. Statistical analysis was performed using a Wilcoxon's rank sum test for differences between groups. Results: It showed that the internal RMS(Root Mean Square) values of the additive group were significantly larger than those of other group. No significant differences in internal discrepancies were observed in the temporary crowns among the 2 groups with different manufacturing method. Conclusion: All the groups had the internal fit within the clinical acceptable range (< $50{\mu}m$). The continuous research in the future to be applied clinically for the adaptation of additive manufacturing technique are needed.

Manufacture of 3-Dimensional Image and Virtual Dissection Program of the Human Brain (사람 뇌의 3차원 영상과 가상해부 풀그림 만들기)

  • Chung, M.S.;Lee, J.M.;Park, S.K.;Kim, M.K.
    • Proceedings of the KOSOMBE Conference
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    • v.1998 no.11
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    • pp.57-59
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    • 1998
  • For medical students and doctors, knowledge of the three-dimensional (3D) structure of brain is very important in diagnosis and treatment of brain diseases. Two-dimensional (2D) tools (ex: anatomy book) or traditional 3D tools (ex: plastic model) are not sufficient to understand the complex structures of the brain. However, it is not always guaranteed to dissect the brain of cadaver when it is necessary. To overcome this problem, the virtual dissection programs of the brain have been developed. However, most programs include only 2D images that do not permit free dissection and free rotation. Many programs are made of radiographs that are not as realistic as sectioned cadaver because radiographs do not reveal true color and have limited resolution. It is also necessary to make the virtual dissection programs of each race and ethnic group. We attempted to make a virtual dissection program using a 3D image of the brain from a Korean cadaver. The purpose of this study is to present an educational tool for those interested in the anatomy of the brain. The procedures to make this program were as follows. A brain extracted from a 58-years old male Korean cadaver was embedded with gelatin solution, and serially sectioned into 1.4 mm-thickness using a meat slicer. 130 sectioned specimens were inputted to the computer using a scanner ($420\times456$ resolution, true color), and the 2D images were aligned on the alignment program composed using IDL language. Outlines of the brain components (cerebrum, cerebellum, brain stem, lentiform nucleus, caudate nucleus, thalamus, optic nerve, fornix, cerebral artery, and ventricle) were manually drawn from the 2D images on the CorelDRAW program. Multimedia data, including text and voice comments, were inputted to help the user to learn about the brain components. 3D images of the brain were reconstructed through the volume-based rendering of the 2D images. Using the 3D image of the brain as the main feature, virtual dissection program was composed using IDL language. Various dissection functions, such as dissecting 3D image of the brain at free angle to show its plane, presenting multimedia data of brain components, and rotating 3D image of the whole brain or selected brain components at free angle were established. This virtual dissection program is expected to become more advanced, and to be used widely through Internet or CD-title as an educational tool for medical students and doctors.

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Accuracy and reproducibility of 3D digital tooth preparations made by gypsum materials of various colors

  • Tan, Fa-Bing;Wang, Chao;Dai, Hong-Wei;Fan, Yu-Bo;Song, Jin-Lin
    • The Journal of Advanced Prosthodontics
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    • v.10 no.1
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    • pp.8-17
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    • 2018
  • PURPOSE. The study aimed to identify the accuracy and reproducibility of preparations made by gypsum materials of various colors using quantitative and semi-quantitative three-dimensional (3D) approach. MATERIALS AND METHODS. A titanium maxillary first molar preparation was created as reference dataset (REF). Silicone impressions were duplicated from REF and randomized into 6 groups (n=8). Gypsum preparations were formed and grouped according to the color of gypsum materials, and light-scanned to obtain prepared datasets (PRE). Then, in terms of accuracy, PRE were superimposed on REF using the best-fit-algorithm and PRE underwent intragroup pairwise best-fit alignment for assessing reproducibility. Root mean square deviation (RMSD) and degrees of similarity (DS) were computed and analyzed with SPSS 20.0 statistical software (${\alpha}=.05$). RESULTS. In terms of accuracy, PREs in 3D directions were increased in the 6 color groups (from 19.38 to $20.88{\mu}m$), of which the marginal and internal variations ranged $51.36-58.26{\mu}m$ and $18.33-20.04{\mu}m$, respectively. On the other hand, RMSD value and DS-scores did not show significant differences among groups. Regarding reproducibility, both RMSD and DS-scores showed statistically significant differences among groups, while RMSD values of the 6 color groups were less than $5{\mu}m$, of which blue color group was the smallest ($3.27{\pm}0.24{\mu}m$) and white color group was the largest ($4.24{\pm}0.36{\mu}m$). These results were consistent with the DS data. CONCLUSION. The 3D volume of the PREs was predisposed towards an increase during digitalization, which was unaffected by gypsum color. Furthermore, the reproducibility of digitalizing scanning differed negligibly among different gypsum colors, especially in comparison to clinically observed discrepancies.

Development of Highway Safety Evaluation Considering Design Consistency using Acceleration (가속도를 고려한 도로의 설계일관성 평가기법에 관한 연구)

  • 하태준;박제진;김유철
    • Journal of Korean Society of Transportation
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    • v.21 no.1
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    • pp.127-136
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    • 2003
  • Road safety is defined under the minimum design standard and design examination process is consisted of the standard according to current road design. However, road safety in practical way is correlative to not only all element of roads but also road shape, such as, between straight line and curved line and between curved lines. Also. it is related to alignments such as horizontal alignment and vertical alignment, and cross section. That is, the practical road design should be examined in both sides of 3 dimension and consecutiveness (consistency) as the actual road is a 3 - dimensional successive object. The paper presents a concept for acceleration to evaluate consistency of road considering actual road shape on 3-dimension. Acceleration of vehicle is influential to road consistency based on running state of vehicles and state of drivers. The magnitude of acceleration. especially, is a quite influential element to drivers. Based on above, the acceleration on each point on 3-D road can be calculated and then displacement can be done. Computation of acceleration means total calculation on each axis. Speed profile refers to “Development of a safety evaluation model for highway horizontal alignment based on running speed(Jeong, Jun-Hwa, 2001)” and then acceleration can be calculated by using the speed pronto. According to literature review, definition of acceleration on 3-D and g-g-g diagram are established. For example, as a result of the evaluation, if the acceleration is out of range, the road is out of consistency. The paper shows calculation for change of acceleration on imaginary road under minimum design standard and the change tried to be applied to consistency. However accurate acceleration is not shown because the speed forecasting model is limited and the paper did not consider state of vehicles (suspension, tires and model of vehicles). If speed pronto is defined exactly, acceleration is calculated on all road shapes, such as. compound curve and clothoid curve. and then it is appled to consistency evaluation. Unfortunately, speed forecasting model on 3 -D road and on compound curves have rarely presented. Speed forecasting model and speed profile model need to be established and standard of consistency evaluation need to developed and verified by experimental vehicles.

A Reliable Low-Loss Field-Installable Optical Connector Design by Splicing Angle Adjustment (접속 각도 조정을 통한 신뢰성 있는 저 손실 현장조립 광커넥터 설계)

  • Park, Byung-Chul;Rim, Chong-Suck;Jung, Jun-Ho
    • Journal of the Institute of Electronics Engineers of Korea SD
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    • v.48 no.9
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    • pp.6-12
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    • 2011
  • In this paper, we propose a design method for a reliable and improved field-installable optical connectors(FIOC) which are needed for long-distance and low loss FTTH configuration. To this end, we optimize the angle of splicing between the inner fiber and the field fiber of the FIOC, so that the low loss connection of optical fibers is possible without using any angle alignment tools as well as angled cleavers. More precisely, we set the cutting angle of the inner filber and the field fiber to be $2^{\circ}$ by using an angled cleaver and $0^{\circ}{\sim}1^{\circ}$ by using a general fiber cutter, respectively. Splicing these two optical fibers without any further adjustment, we can keep the insertion loss within 0.3dB and the reflection loss within -60dB.

Fabrication of 3-D microchannel for biomems and micro systems application (바이오 멤스 및 마이크로 시스템 적용을 위한 3차원 마이크로 유로 제작)

  • Yun, Kwang-Seok
    • Journal of Sensor Science and Technology
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    • v.15 no.5
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    • pp.357-361
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    • 2006
  • This paper reports a new technology to implement complex PDMS microchannels, which are simply constructed using three-dimensional photoresist structures as mold for PDMS replica process. The process utilizes LOR resist as a sacrificial layer to levitate the structural photoresist and multi-step exposure to control the thicknesses of photoresist structures. Various shapes of photoresist structures were successfully fabricated. Using the PDMS replica method, the three-dimensional photoresist structures are demonstrated to be applicable for implementing complex microchannels in PDMS. In addition, more complex multilevel microchannels are constructed by bonding two PDMS layers with just single PDMS alignment.

Polar Transmitter with Differential DSM Phase and Digital PWM Envelope

  • Zhou, Bo;Liu, Shuli
    • JSTS:Journal of Semiconductor Technology and Science
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    • v.14 no.3
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    • pp.313-321
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    • 2014
  • A low-power low-cost polar transmitter for EDGE is designed in $0.18{\mu}m$ CMOS. A differential delta-sigma modulator (DSM) tunes a three-terminal voltage-controlled oscillator (VCO) to perform RF phase modulation, where the VCO tuning curve is digitally pre-compensated for high linearity and the carrier frequency is calibrated by a dual-mode low-power frequency-locked loop (FLL). A digital intermediate-frequency (IF) pulse-width5 modulator (PWM) drives a complementary power-switch followed by an LC filter to achieve envelope modulation with high efficiency. The proposed transmitter with 9mW power dissipation relaxes the time alignment between the phase and envelope modulations, and achieves an error vector magnitude (EVM) of 4% and phase noise of -123dBc/Hz at 400kHz offset frequency.

An Interesting Story of Four Gamma-ray Bright AGNs by the iMOGABA

  • Lee, Sang-Sung
    • The Bulletin of The Korean Astronomical Society
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    • v.43 no.1
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    • pp.37.1-37.1
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    • 2018
  • A Korean VLBI Network key science program, the Interferometric Monitoring of Gamma-ray Bright AGNs (iMOGABA) program continues to reveal the nature of the gamma-ray flares in active galactic nuclei (AGNs). Here in this presentation, we would like to introduce an interesting story about four gamma-ray bright AGNs - BL Lac, 1633+382, 3C 84, and M87 - based on the recent results of the iMGOABA. The results will include a) a sad story of an 'orphan' gamma-ray flare from BL Lac, b) a position offset of 40 pc for a gamma-ray flaring site from the radio regions in 1633+382, c) a position alignment of a gamma-ray flaring site with a central engine region in 3C 84, and d) a flat millimeter spectrum of a core in M87 revealed by the iMOGABA.

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