• Title/Summary/Keyword: 2D and 3D models

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3D-QSAR Studies on Angiotensin-Converting Enzyme (ACE)Inhibitors: a Molecular Design in Hypertensive Agents

  • San Juan, Amor A.;Cho, Seung-Joo
    • Bulletin of the Korean Chemical Society
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    • v.26 no.6
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    • pp.952-958
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    • 2005
  • Angiotensin-converting enzyme (ACE) is known to be primarily responsible for hypertension. Threedimensional quantitative structure-activity relationship (3D-QSAR) models have been constructed using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for a series of 28 ACE inhibitors. The availability of ACE crystal structure (1UZF) provided the plausible biological orientation of inhibitors to ACE active site (C-domain). Alignment for CoMFA obtained by docking ligands to 1UZF protein using FlexX program showed better statistical model as compared to superposition of corresponding atoms. The statistical parameters indicate reasonable models for both CoMFA ($q^2$ = 0.530, $r^2$ = 0.998) and CoMSIA ($q^2$ = 0.518, $r^2$ = 0.990). The 3D-QSAR analyses provide valuable information for the design of ACE inhibitors with potent activity towards C-domain of ACE. The group substitutions involving the phenyl ring and carbon chain at the propionyl and sulfonyl moieties of captopril are essential for better activity against ACE.

Investigation on the 3-D design guidelines of structures (구조물의 3차원 설계 패러다임을 위한 지침에 대한 고찰)

  • Shim, Chang-Su;Kim, Yong-Han;Jeon, Seung-Min;Kwak, Tae-Young
    • Proceedings of the Computational Structural Engineering Institute Conference
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    • 2007.04a
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    • pp.301-306
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    • 2007
  • Design of civil infrastructures is generally based on 2-D drawings and analyses. Design provisions also specify the limit states using member based equations. Most construction projects are done through collaboration of engineers who have different specialized knowledge. Information technologies can dramatically enhance the performance of the collaboration. For the information transfer, we need a mediator between engineers. Object based 3-D models are useful for the communication and for the owners who have to maintain whole the information of infrastructures. In this paper, basic guidelines for the 3-D design according to design phases. Adequate interoperability of 3-D objects from any CAD system is essential for the collaboration. Owners, contractors and design consultants were considered as users of 3-D objects. Cost and performance of each design phases was investigated through the existing data.

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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.

A Study on the Effective Production of Game Weapons Using ZBrush

  • YunChao Yang;Xinyi Shan;Jeanhun Chung
    • International Journal of Advanced Culture Technology
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    • v.11 no.2
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    • pp.397-402
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    • 2023
  • With the rapid adoption of 5G, the gaming industry has undergone significant innovation, with the quality of game content and player experience becoming the focal point of attention. ZBrush, as a professional digital sculpting software, plays a crucial role in the production of 3D game models. In this paper, we explore the application methods and techniques of ZBrush in game weapons production through specific case analyses. We provide a detailed analysis of two game weapon models, discussing the design and modeling process, lowto-high poly conversion, UV unwrapping and texture baking, material texture creation and optimization, and final rendering. By comparing the production process and analyzing the advantages and disadvantages of ZBrush, we establish a theoretical foundation for further design research and provide reference materials for game industry professionals, aiming to achieve higher quality and efficiency in 3D game model production.

Uncertainty Quantification of the Experimental Spectroscopic Factor from Transfer Reaction Models

  • Song, Young-Ho;Kim, Youngman
    • Journal of the Korean Physical Society
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    • v.73 no.9
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    • pp.1247-1254
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    • 2018
  • We study the uncertainty stemming from different theoretical models in the spectroscopic factors extracted from experiments. We use three theoretical approaches, the distorted wave Born approximation (DWBA), the adiabatic distorted wave approximation (ADWA) and the continuum discretized coupled-channels method (CDCC), and analyze the $^{12}C(d,p)^{13}C$, $^{14}C(d,p)^{15}C$ reactions. We find that the uncertainty associated with the adopted theoretical models is less than 20%. We also investigate the contribution from the remnant term and observe that it gives less than 10% uncertainty. We finally make an attempt to explain the discrepancy in the spectroscopic factors of $^{17}C(\frac{3}{2}^+)$ between the ones extracted from experiments and from shell model calculations by analyzing the $^{16}C(d,p)^{17}C$ reaction.

Three dimensional resistivity structure of the Serra da Cangalha crater inferred from magnetotelluric modeling

  • Adepelumi Adekunle Abraham
    • 한국지구물리탐사학회:학술대회논문집
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    • 2004.06a
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    • pp.182-188
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    • 2004
  • In view of the circular geometry of the Serra da Cangalha impact crater, we have carried out a 3D forward modeling computation for twenty-five MT data in order to obtain the 3D resistivity forward model for the crater region. The 3D resistivity forward model revealed a five-layer model, showing a significant reduction in the basement resistivity. We suggest that this, perhaps, could be due to the structural disturbances that have been caused by the meteorite impact on the crater about 220 million years ago resulting in brecciation, fracturing, alteration and shocked zone filled with fluids. Also, the sensitivity analysis of the 3D model chosen indicates that 3D models having a crater diameter greater than 151 are inconsistent with our data because the 3D model responses are very sensitive to changes in the diameter beyond 15 km. This analysis also reveals that, the depth limits (for the 3D body) causing the anisotropic effects seen on some of our apparent resistivity curves maximally does not extend beyond 1.2 km depth.

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Effective Multi-Modal Feature Fusion for 3D Semantic Segmentation with Multi-View Images (멀티-뷰 영상들을 활용하는 3차원 의미적 분할을 위한 효과적인 멀티-모달 특징 융합)

  • Hye-Lim Bae;Incheol Kim
    • KIPS Transactions on Software and Data Engineering
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    • v.12 no.12
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    • pp.505-518
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    • 2023
  • 3D point cloud semantic segmentation is a computer vision task that involves dividing the point cloud into different objects and regions by predicting the class label of each point. Existing 3D semantic segmentation models have some limitations in performing sufficient fusion of multi-modal features while ensuring both characteristics of 2D visual features extracted from RGB images and 3D geometric features extracted from point cloud. Therefore, in this paper, we propose MMCA-Net, a novel 3D semantic segmentation model using 2D-3D multi-modal features. The proposed model effectively fuses two heterogeneous 2D visual features and 3D geometric features by using an intermediate fusion strategy and a multi-modal cross attention-based fusion operation. Also, the proposed model extracts context-rich 3D geometric features from input point cloud consisting of irregularly distributed points by adopting PTv2 as 3D geometric encoder. In this paper, we conducted both quantitative and qualitative experiments with the benchmark dataset, ScanNetv2 in order to analyze the performance of the proposed model. In terms of the metric mIoU, the proposed model showed a 9.2% performance improvement over the PTv2 model using only 3D geometric features, and a 12.12% performance improvement over the MVPNet model using 2D-3D multi-modal features. As a result, we proved the effectiveness and usefulness of the proposed model.

Numerical Analysis on the Turbulent Flow of Compressor Cascades at High Incidence Angle

  • Jeong, Soo-in;Jeong, Gi-ho;Kim, Kui-soon
    • Proceedings of the Korean Society of Propulsion Engineers Conference
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    • 2004.03a
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    • pp.825-830
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    • 2004
  • A numerical analysis based on two-dimensional and three-dimensional incompressible Navier-Stokes equations has been carried out for double-circular-arc (DCA) compressor cascades. Two types of double-circular-arc cascades were used in this analysis. The appropriate turbulence model for compressor analysis was selected among the conventional turbulence models such as Baldwin-Lomax, k-$\varepsilon$ and k-$\varepsilon$ models. The results of current study were compared with available experimental data at various incidence angles. The 2-D and 3-D computational codes based on SIMPLE/PWIM algorithm for collocated grid and hybrid scheme for the convective terms were the main features of numerical tools. As commonly known, turbulence modeling is very important for the prediction of cascade flows, which are extremely complex with separation and reattachment by adverse pressure gradient. For selection of turbulence model, 2-D analysis was performed. And then, k-$\varepsilon$ turbulence model with wall function chosen as the reasonable turbulence model for 3-D calculation was used to increase the efficiency of computation times. A reasonable result of 3-D flow pattern passing through the double-circular-arc cascade was obtained.

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3D Numerical Modelling of Water Flow and Salinity Intrusion in the Vietnamese Mekong Delta

  • Lee, Taeyoon;Nguyen, Van Thinh
    • Proceedings of the Korea Water Resources Association Conference
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    • 2021.06a
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    • pp.207-207
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    • 2021
  • The Vietnamese Mekong Delta(VMD) covers an area of 62,250 km2 in the lowest basin of the Mekong Delta where more than half of the country's total rice production takes place. In 2016, an estimated 1.29 million tonnes of Vietnam's rice were lost to the country's biggest drought in 90 year and particularly in VMD, at least 221,000 hectares of rice paddies were hit by the drought and related saltwater intrusion from the South China Sea. In this study, 3D numerical simulations using Delft3D hydrodynamic models with calibration and validation process were performed to examine flow characteristics, climate change scenarios, water level changes, and salinity concentrations in the nine major estuaries and coastal zones of VMD during the 21st century. The river flows and their interactions with ocean currents were modeled by Delft3D and since the water levels and saltwater intrusion in the area are sensitive to the climate conditions and upstream dam operations, the hydrodynamic models considered discharges from the dams and climate data provided by the Coupled Model Intercomparison Project Phase 6(CMIP6). The models were calibrated and verified using observational water levels, salinity distribution, and climate change data and scenarios. The results agreed well with the observed data during calibration and validation periods. The calibrated models will be used to make predictions about the future salinity intrusion events, focusing on the impacts of sea level rise due to global warming and weather elements.

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Accuracy Improvement of Analysis Results Obtained from Numerical Analysis Model of Continuously Reinforced Concrete Pavement (연속철근 콘크리트 포장 수치해석 모델의 해석결과 정확도 개선 방법)

  • Cho, Young Kyo;Seok, Jong Hwan;Choi, Lyn;Kim, Seong-Min
    • International Journal of Highway Engineering
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    • v.18 no.1
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    • pp.73-83
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    • 2016
  • PURPOSES : The purpose of this study is to develop a method for improving the accuracy of analysis results obtained from a two-dimensional (2-D) numerical analysis model of continuously reinforced concrete pavement (CRCP). METHODS : The analysis results from the 2-D numerical model of CRCP are compared with those from more rigorous three-dimensional (3-D) models of CRCP, and the relationships between the results are recognized. In addition, the numerical analysis results are compared with the results obtained from field experiments. By performing these comparisons, the calibration factors used for the 2-D CRCP model are determined. RESULTS : The results from the comparisons between 2-D and 3-D CRCP analyses show that with the 2-D CRCP model, concrete stresses can be overestimated significantly, and crack widths can either be underestimated or overestimated by a slight margin depending on the assumption of plane stress or plane strain. The behaviors of crack width in field measurements are comparable to those obtained from the numerical model of CRCP. CONCLUSIONS : The accuracy of analysis results from the 2-D CRCP model can be improved significantly by applying calibration factors obtained from comparisons with 3-D analyses and field experiments.