WorldWideScience

Sample records for 3d qsar analysis

  1. 3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Canceling grids accommodating probes in comparative molecular field analysis (CoMFA), the idea of flexibleness is introduced into the CoMFA, and in combination with swarm intelligent algorithm which attempts to optimize distributions of diverse probes around drug molecules, a new 3D-QSAR method is proposed in this context as flexible comparative molecular field analysis (FCoMFA). In preliminary at-tempts to performing QSAR studies on 47 glycogen phosphorylase inhibitors, FCoMFA is employed and confirmed to be potent to exploring ligand-receptor interaction manners at active positions and thus to generating stable and predictable models. Simultaneously by an intuitive graphics regarding probe distribution patterns, impacts of different substituted groups on activities is also given an insight into.

  2. 3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis

    Institute of Scientific and Technical Information of China (English)

    ZHOU Peng; LI ZhiLiang

    2007-01-01

    Canceling grids accommodating probes in comparative molecular field analysis (CoMFA), the idea of flexibleness is introduced into the CoMFA, and in combination with swarm intelligent algorithm which attempts to optimize distributions of diverse probes around drug molecules, a new 3D-QSAR method is proposed in this context as flexible comparative molecular field analysis (FCoMFA). In preliminary attempts to performing QSAR studies on 47 glycogen phosphorylase inhibitors, FCoMFA is employed and confirmed to be potent to exploring ligand-receptor interaction manners at active positions and thus to generating stable and predictable models. Simultaneously by an intuitive graphics regarding probe distribution patterns, impacts of different substituted groups on activities is also given an insight into.

  3. 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis

    Directory of Open Access Journals (Sweden)

    Jiraporn Ungwitayatorn

    2008-02-01

    Full Text Available A series of 7-hydroxy, 8-hydroxy and 7,8-dihydroxy synthetic chromone derivatives was evaluated for their DPPH free radical scavenging activities. A training set of 30 synthetic chromone derivatives was subject to three-dimensional quantitative structure-activity relationship (3D-QSAR studies using molecular field analysis (MFA. The substitutional requirements for favorable antioxidant activity were investigated and a predictive model that could be used for the design of novel antioxidants was derived. Regression analysis was carried out using genetic partial least squares (G/PLS method. A highly predictive and statistically significant model was generated. The predictive ability of the developed model was assessed using a test set of 5 compounds (r2pred = 0.924. The analyzed MFA model demonstrated a good fit, having r2 value of 0.868 and crossvalidated coefficient r2cv value of 0.771.

  4. Multiway calibration in 3D QSAR

    NARCIS (Netherlands)

    Nilsson, J; de Jong, Sietse; Smilde, A

    1997-01-01

    We have introduced multilinear PLS in 3D QSAR and applied it to GRID descriptors from a set of benzamides with affinity to the dopamine D-3 receptor subtype, synthesized as potential drugs against schizophrenia. The key issue in 3D QSAR modelling is to obtain a predictive model that is easy to inter

  5. Molecular determinants of juvenile hormone action as revealed by 3D QSAR analysis in Drosophila.

    Directory of Open Access Journals (Sweden)

    Denisa Liszeková

    Full Text Available BACKGROUND: Postembryonic development, including metamorphosis, of many animals is under control of hormones. In Drosophila and other insects these developmental transitions are regulated by the coordinate action of two principal hormones, the steroid ecdysone and the sesquiterpenoid juvenile hormone (JH. While the mode of ecdysone action is relatively well understood, the molecular mode of JH action remains elusive. METHODOLOGY/PRINCIPAL FINDINGS: To gain more insights into the molecular mechanism of JH action, we have tested the biological activity of 86 structurally diverse JH agonists in Drosophila melanogaster. The results were evaluated using 3D QSAR analyses involving CoMFA and CoMSIA procedures. Using this approach we have generated both computer-aided and species-specific pharmacophore fingerprints of JH and its agonists, which revealed that the most active compounds must possess an electronegative atom (oxygen or nitrogen at both ends of the molecule. When either of these electronegative atoms are replaced by carbon or the distance between them is shorter than 11.5 A or longer than 13.5 A, their biological activity is dramatically decreased. The presence of an electron-deficient moiety in the middle of the JH agonist is also essential for high activity. CONCLUSIONS/SIGNIFICANCE: The information from 3D QSAR provides guidelines and mechanistic scope for identification of steric and electrostatic properties as well as donor and acceptor hydrogen-bonding that are important features of the ligand-binding cavity of a JH target protein. In order to refine the pharmacophore analysis and evaluate the outcomes of the CoMFA and CoMSIA study we used pseudoreceptor modeling software PrGen to generate a putative binding site surrogate that is composed of eight amino acid residues corresponding to the defined molecular interactions.

  6. 3 D-QSAR Analysis of Agonists of nAChRs:Epibatidine Analogues

    Institute of Scientific and Technical Information of China (English)

    Hua Bei ZHANG; Chun Ping LIU

    2004-01-01

    A 3 D-QSAR about nAChRs agonists-epibatidine analogues was performed using the CoMFA and CoMSIA. The correlation coefficients were R2cv = 0.546, R2ncv = 0.907 in CoMFA and R2cv = 0.655, R2ncv = 0.962 in CoMSIA of the final model. The prediction using the final models to the test set was r2 = 0.675 in CoMFA and r2 = 0.462 in CoMSIA. This model will be useful in the design of novel compounds with high affinity.

  7. Novel substituted benzothiophene and thienothiophene carboxanilides and quinolones: synthesis, photochemical synthesis, DNA-binding properties, antitumor evaluation and 3D-derived QSAR analysis.

    Science.gov (United States)

    Aleksić, Maja; Bertoša, Branimir; Nhili, Raja; Uzelac, Lidija; Jarak, Ivana; Depauw, Sabine; David-Cordonnier, Marie-Hélène; Kralj, Marijeta; Tomić, Sanja; Karminski-Zamola, Grace

    2012-06-14

    A series of new N,N-dimethylaminopropyl- and 2-imidazolinyl-substituted derivatives of benzo[b]thienyl- and thieno[2,3-b]thienylcarboxanilides and benzo[b]thieno[2,3-c]- and thieno[3',2':4,5]thieno[2,3-c]quinolones were prepared. Quinolones were prepared by the reaction of photochemical dehydrohalogenation of corresponding anilides. Carboxanilides and quinolones were tested for the antiproliferative activity. 2-Imidazolinyl-substituted derivatives showed very prominent activity. By use of the experimentally obtained antitumor measurements, 3D-derived QSAR analysis was performed for the set of compounds. Highly predictive 3D-derived QSAR models were obtained, and molecular properties that have the highest impact on antitumor activity were identified. Carboxanilides 6a-c and quinolones 9a-c and 11a were evaluated for DNA binding propensities and topoisomerases I and II inhibition as part of their mechanism of action assessment. The evaluated differences in the mode of action nicely correlate with the results of the 3D-QSAR analysis. Taken together, the results indicate which modifications of the compounds from the series should further improve their anticancer properties.

  8. Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis

    Science.gov (United States)

    Li, Yan; Wang, Yong-Hua; Yang, Ling; Zhang, Shu-Wei; Liu, Chang-Hou; Yang, Sheng-Li

    2005-01-01

    Steroid derivatives show a complex interaction with P-glycoprotein (Pgp). To determine the essential structural requirements of a series of structurally related and functionally diverse steroids for Pgp-mediated transport or inhibition, a three-dimensional quantitative structure activity relationship study was performed by comparative similarity index analysis modeling. Twelve models have been explored to well correlate the physiochemical features with their biological functions with Pgp on basis of substrate and inhibitor datasets, in which the best predictive model for substrate gave cross-validated q2=0.720, non-cross-validated r2=0.998, standard error of estimate SEE=0.012, F=257.955, and the best predictive model for inhibitor gave q2=0.536, r2=0.950, SEE=1.761 and F=45.800. The predictive ability of all models was validated by a set of compounds that were not included in the training set. The physiochemical similarities and differences of steroids as Pgp substrate and inhibitor, respectively, were analyzed to be helpful in developing new steroid-like compounds.

  9. Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies.

    Science.gov (United States)

    Fang, Cheng; Xiao, Zhiyan

    2016-01-01

    Receptor-based 3D-QSAR strategy represents a superior integration of structure-based drug design (SBDD) and three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis. It combines the accurate prediction of ligand poses by the SBDD approach with the good predictability and interpretability of statistical models derived from the 3D-QSAR approach. Extensive efforts have been devoted to the development of receptor-based 3D-QSAR methods and two alternative approaches have been exploited. One associates with computing the binding interactions between a receptor and a ligand to generate structure-based descriptors for QSAR analyses. The other concerns the application of various docking protocols to generate optimal ligand poses so as to provide reliable molecular alignments for the conventional 3D-QSAR operations. This review highlights new concepts and methodologies recently developed in the field of receptorbased 3D-QSAR, and in particular, covers its application in kinase studies.

  10. A 3D-QSAR-driven approach to binding mode and affinity prediction

    DEFF Research Database (Denmark)

    Tosco, Paolo; Balle, Thomas

    2012-01-01

    A method for predicting the binding mode of a series of ligands is proposed. The procedure relies on three-dimensional quantitative structure-activity relationships (3D-QSAR) and does not require structural knowledge of the binding site. Candidate alignments are automatically built and ranked...... according to a consensus scoring function. 3D-QSAR analysis based on the selected binding mode enables affinity prediction of new drug candidates having less than 10 rotatable bonds....

  11. Synthesis, antifeedant activity against Coleoptera and 3D QSAR study of alpha-asarone derivatives.

    Science.gov (United States)

    Łozowicka, B; Kaczyński, P; Magdziarz, T; Dubis, A T

    2014-01-01

    For the first time, a set of 56 compounds representing structural derivatives of naturally occurring alpha-asarone as an antifeedants against stored product pests Sitophilus granarius L., Trogoderma granarium Ev., and Tribolium confusum Duv., were subjected to the 3D QSAR studies. Three-dimensional quantitative structure-activity relationships (3D-QSAR) for 56 compounds, including 15 newly synthesized, were performed using comparative molecular field analysis s-CoMFA and SOM-CoMSA techniques. QSAR was conducted based on a combination of biological activity (against Coleoptera larvae and beetles) and various geometrical, topological, quantum-mechanical, electronic, and chromatographic descriptors. The CoMSA formalism coupled with IVE (CoMSA-IVE) allowed us to obtain highly predictive models for Trogoderma granarium Ev. larvae. We have found that this novel method indicates a clear molecular basis for activity and lipophilicity. This investigation will facilitate optimization of the design of new potential antifeedants. PMID:24601760

  12. Ligand-based pharmacophore modeling; atom-based 3D-QSAR analysis and molecular docking studies of phosphoinositide-dependent kinase-1 inhibitors

    Directory of Open Access Journals (Sweden)

    P Kirubakaran

    2012-01-01

    Full Text Available Phosphoinositide-dependent kinase-1 plays a vital role in the PI3-kinase signaling pathway that regulates gene expression, cell cycle growth and proliferation. The common human cancers include lung, breast, blood and prostate possess over stimulation of the phosphoinositide-dependent kinase-1 signaling and making phosphoinositide-dependent kinase-1 an interesting therapeutic target in oncology. A ligand-based pharmacophore and atom-based 3D-QSAR studies were carried out on a set of 82 inhibitors of PDK1. A six point pharmacophore with two hydrogen bond acceptors (A, three hydrogen bond donors (D and one hydrophobic group (H was obtained. The pharmacophore hypothesis yielded a 3D-QSAR model with good partial least square statistics results. The training set correlation is characterized by partial least square factors (R2 = 0.9557, SD = 0.2334, F = 215.5, P = 1.407e-32. The test set correlation is characterized by partial least square factors (Q2 ext = 0.7510, RMSE = 0.5225, Pearson-R =0.8676. The external validation indicated that our QSAR model possess high predictive power with good value of 0.99 and value of 0.88. The docking results show the binding orientations of these inhibitors at active site amino acid residues (Ala162, Thr222, Glu209 and Glu166 of phosphoinositide-dependent kinase-1 protein. The binding free energy interactions of protein-ligand complex have been calculated, which plays an important role in molecular recognition and drug design approach.

  13. Synthesis, 3D-QSAR analysis and biological evaluation of quinoxaline 1,4-di-N-oxide derivatives as antituberculosis agents.

    Science.gov (United States)

    Pan, Yuanhu; Li, Panpan; Xie, Shuyu; Tao, Yanfei; Chen, Dongmei; Dai, Menghong; Hao, Haihong; Huang, Lingli; Wang, Yulian; Wang, Liye; Liu, Zhenli; Yuan, Zonghui

    2016-08-15

    A series of quinoxaline 1,4-di-N-oxide derivatives variously substituted at C-2 position were synthesized and evaluated for in vitro antimycobacterial activity. Seventeen compounds exhibited potential activity (MIC ⩽6.25μg/mL) against Mycobacterium tuberculosis (H37Rv), in particular the compounds 3d and 3j having an MIC value of 0.39μg/mL. None of the compounds exhibited cytotoxicity when using an MTT assay in VERO cells. To further investigate the structure-activity relationship, CoMFA (q(2)=0.507, r(2)=0.923) and CoMSIA (q(2)=0.665, r(2)=0.977) models were performed on the basis of antimycobacterial activity data. The 3D-QSAR study of these compounds can provide useful information for further rational design of novel quinoxaline 1,4-di-N-oxides for treatment of tuberculosis.

  14. Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitors

    Indian Academy of Sciences (India)

    RAJU BATHINI; SREE KANTH SIVAN; SABIHA FATIMA; VIJJULATHA MANGA

    2016-07-01

    Epidermal growth factor receptor (EGFR) is the first growth factor receptor proposed as a target for cancer therapy. Molecular modeling protocols like molecular docking, molecular mechanics/generalized born surface area (MM/GBSA) calculations and three dimensional-quantitative structure activity relationship(3D-QSAR) studies were performed on 45 molecules to understand the structural requirements for EGFR tyrosine kinase inhibitors. Conformation for all the molecules obtained from molecular docking were used as is for 3D-QSAR analysis. Comparative molecular field analysis (CoMFA) and comparative molecular similarityindices analysis (CoMSIA) models were obtained by performing partial least square analysis on 35 training molecules and these models were validated using 10 test moleucles. The models showed good statistical results in terms of r², q² loo and r² pred values. Information rendered from 3D-QSAR model and sitemap analysis was used to optimize lead molecule to design prospective inhibitors. Improvement in EGFR binding affinity can be achieved by substitutional modification on phenyl ring attached to alkynyl group with bulkier hydrogen bond donor and acceptor substituents that can increase favourable interaction with the receptor.

  15. Study on the activity of non-purine xanthine oxidase inhibitor by 3D-QSAR modeling and molecular docking

    Science.gov (United States)

    Li, Peizhen; Tian, Yueli; Zhai, Honglin; Deng, Fangfang; Xie, Meihong; Zhang, Xiaoyun

    2013-11-01

    Non-purine derivatives have been shown to be promising novel drug candidates as xanthine oxidase inhibitors. Based on three-dimensional quantitative structure-activity relationship (3D-QSAR) methods including comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), two 3D-QSAR models for a series of non-purine xanthine oxidase (XO) inhibitors were established, and their reliability was supported by statistical parameters. Combined 3D-QSAR modeling and the results of molecular docking between non-purine xanthine oxidase inhibitors and XO, the main factors that influenced activity of inhibitors were investigated, and the obtained results could explain known experimental facts. Furthermore, several new potential inhibitors with higher activity predicted were designed, which based on our analyses, and were supported by the simulation of molecular docking. This study provided some useful information for the development of non-purine xanthine oxidase inhibitors with novel structures.

  16. 3D-QSAR Study on Apicidin Inhibit Histone Deacetylase

    Institute of Scientific and Technical Information of China (English)

    陈海峰; 康九红; 李强; 曾宝珊; 姚小军; 范波涛; 袁身刚; Panay,A.; Doucet,J.P.

    2003-01-01

    For Histone Deacetylase (HDAC) Inhibitor, four 3D-QSAR models for four types of different activities, were constructed.The cross-valldated q2 value of CoMFA Model 1 is 0.624 and the noncross-validated r2 value is 0.939. The cross-validated q2 value of Model 2 for training set is 0.652 and the noncross-validated r2 value is 0.963. The cross-validated q2 value for Model 3 is 0.713, with noncross-validated r2 value 0.947. The crossvalidated q2 value for Model 4 is 0.566 with noncross-validated r2 value 0.959. Their predicted abilities were validated by different test sets which did not include in training set. Then the relationship between substituents and activities was analyzed by using these models and the main influence elements in different positions (positions 8 and 14) were found. The polar donor electron group of position 8 could increase the activity of inhibition of HDAC, because it could form chelation with the catalytic Zn. Suitable bulk and positive groups at position 14 are favorable to anti-HDAC activity. These models could web interpret the relationship between inhibition activity and apicidin structure affording us important information for structurebased drug design.

  17. Residue-Ligand Interaction Energy (ReLIE on a Receptor-Dependent 3D-QSAR Analysis of S- and NH-DABOs as Non-Nucleoside Reverse Transcriptase Inhibitors

    Directory of Open Access Journals (Sweden)

    Monique Araújo de Brito

    2012-06-01

    Full Text Available A series of 74 dihydroalkoxybenzyloxopyrimidines (DABOs, a class of highly potent non-nucleoside reverse transcriptase inhibitors (NNRTIs, was retrieved from the literature and studied by receptor-dependent (RD three-dimensional quantitative structure-activity relationship (3D-QSAR analysis to derive RD-3D-QSAR models. The descriptors in this new method are the steric and electrostatic interaction energies of the protein-ligand complexes (per residue simulated by molecular dynamics, an approach named Residue-Ligand Interaction Energy (ReLIE. This study was performed using a training set of 59 compounds and the MKC-442/RT complex structure as reference. The ReLIE-3D-QSAR models were constructed and evaluated by genetic algorithm (GA and partial least squares (PLS. In the best equations, at least one term is related to one of the amino acid residues of the p51 subunit: Asn136, Asn137, Glu138, and Thr139. This fact implies the importance of interchain interaction (p66-p51 in the equations that best describe the structure-activity relationship for this class of compounds. The best equation shows q2 = 0.660, SEcv = 0.500, r2 = 0.930, and SEE = 0.226. The external predictive ability of this best model was evaluated using a test set of 15 compounds. In order to design more potent DABO analogues as anti-HIV/AIDS agents, substituents capable of interactions with residues like Ile94, Lys101, Tyr181, and Tyr188 should be selected. Also, given the importance of the conserved Asn136, this residue could become an attractive target for the design of novel NNRTIs with improved potency and increased ability to avoid the development of drug-resistant viruses.

  18. 3D-QSAR studies on Plasmodium falciparam proteins: a mini-review.

    Science.gov (United States)

    Divakar, Selva; Hariharan, Sivaram

    2015-01-01

    3D-QSAR has become a very important tool in the field of Drug Discovery, especially in important areas like malarial research. The 3D-QSAR is principally a ligand-based drug design but the bioactive conformation of the ligand can also be taken into account in constructing a 3D-QSAR model. The induction of receptor-based 3D-QSAR has been proven to give more robust statistical models. In this review, we have discussed the various 3D-QSAR works done so far which were aimed at combating malaria caused by Plasmodium falciparam. We have also discussed the various enzymes/receptors (targets) in Plasmodium falciparam for which the 3D-QSAR had been generated. The enzymes - wild and mutated dihydrofolate reductase, enoyl acyl protein carrier protein reductase, farnesyltransferase, cytochrome bc1, and falcipains were the major targets for pharmacophore-based drug design. Apart from the above-mentioned targets there were many scaffolds for which the target macromolecule was undefined and could have single/multiple targets. The generated 3D-QSAR model can be used to identify hits by screening the pharmacophore against a chemical library. In this review, the hits identified against various targets of plasmodium falciparam that have been discussed along with their basic scaffold. The various software programs and chemical databases that have been used in the generation of 3D-QSAR and screening were given. From this review, we understand that there is a considerable need to develop novel scaffolds that are different from the existing ligands to overcome cross-resistance. PMID:25543683

  19. Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana QSAR 3D studies of a series of human butyrylcholinesterase inhibitors

    Directory of Open Access Journals (Sweden)

    Humberto F. Freitas

    2009-01-01

    Full Text Available Alzheimer's disease (AD is considered the main cause of cognitive decline in adults. The available therapies for AD treatment seek to maintain the activity of cholinergic system through the inhibition of the enzyme acetylcholinesterase. However, butyrylcholinesterase (BuChE can be considered an alternative target for AD treatment. Aiming at developing new BuChE inhibitors, robust QSAR 3D models with high predictive power were developed. The best model presents a good fit (r²=0.82, q²=0.76, with two PCs and high predictive power (r²predict=0.88. Analysis of regression vector shows that steric properties have considerable importance to the inhibition of the BuChE.

  20. Molecular docking and 3D-QSAR studies on inhibitors of DNA damage signaling enzyme human PARP-1.

    Science.gov (United States)

    Fatima, Sabiha; Bathini, Raju; Sivan, Sree Kanth; Manga, Vijjulatha

    2012-08-01

    Poly (ADP-ribose) polymerase-1 (PARP-1) operates in a DNA damage signaling network. Molecular docking and three dimensional-quantitative structure activity relationship (3D-QSAR) studies were performed on human PARP-1 inhibitors. Docked conformation obtained for each molecule was used as such for 3D-QSAR analysis. Molecules were divided into a training set and a test set randomly in four different ways, partial least square analysis was performed to obtain QSAR models using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Derived models showed good statistical reliability that is evident from their r², q²(loo) and r²(pred) values. To obtain a consensus for predictive ability from all the models, average regression coefficient r²(avg) was calculated. CoMFA and CoMSIA models showed a value of 0.930 and 0.936, respectively. Information obtained from the best 3D-QSAR model was applied for optimization of lead molecule and design of novel potential inhibitors.

  1. QSAR and 3D-QSAR studies of the diacyl-hydrazine derivatives containing furan rings based on the density functional theory

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    QSAR studies of 27 diacyl-hydrazine derivatives containing furan rings were conducted and compared with the DFT method and AM1-MOPAC method.q2 values of 0.61 and 0.40 validated the predictability and reliability of eq.(5) from the DFT method were higher than those of eq.(6) from the AM1-MOPAC method.The DFT-optimized conformations and ESP-fitting charges of the target compounds were also used for 3D-QSAR analysis,including CoMFA and CoMSIA.The leave-one-out cross-validation correlation coefficient and the good correlation between the predicted and experimental activities of excluded test compounds revealed that CoMFA and CoMSIA models were robust.The QSAR results were consistent with the 3D-QSAR results,indicating that the electrostatic and hydrophobic properties of the target compounds were significant to the biological activity.These models are useful tools for predicting the larvicidal activities of new compounds and designing new specific insect growth regulators.

  2. 3D-QSAR Study of 7,8-Dialkyl-1,3-diaminopyrrolo-[3,2-f]Quinazolines with Anticancer Activity as DHFR Inhibitors

    Institute of Scientific and Technical Information of China (English)

    Jin-can Chen; Lan-mei Chen; Si-yan Liao; Li Qian; Kang-cheng Zheng

    2009-01-01

    A three-dimensional quantitative structure-activity relationship (3D-QSAR) study of a series of 7,8-dialkyl-1,3-diaminopyrrolo-[3,2-f]quinazolines with anticancer activity as dihydrofo-late reductase (DHFR) inhibitors was carried out by using the comparative molecular field analysis (CoMFA), on the basis of our reported 2D-QSAR of these compounds. The es-tablished 3D-QSAR model has good quality of statistics and good prediction ability; the non cross-validation correlation coefficient and the cross-validation value of this model are 0.993 and 0.619, respectively, the F value is 193.4, and the standard deviation SD is 0.208. This model indicates that the steric field factor plays a much more important role than the electrostatic one, in satisfying agreement with the published 2D-QSAR model. However, the 3D-QSAR model offers visual imagcs of the steric field and the electrostatic field. The 3D-QSAR study further suggests the following: to improve the activity, the substituent R' should be selected to be a group with an adaptive bulk like Et or i-Pr, and the substituent R should be sclected to be a larger alkyl. In particular, based on our present 3D-QSAR as well as the published 2D-QSAR, the experimentally-proposed hydrophobic binding mechanism on the receptor-binding site of the DHFR can be further explained in theory. Therefore, the QSAR studies help to further understand the "hydrophobic binding" action mechanism of this kind of compounds, and to direct the molecular design of new drugs with higher activity.

  3. 3D-QSAR study on phenoxy-alkylamine compounds of a 1-adrenoceptor antagonist

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The study of three-dimensional quantitative structure-activityrelationship (3D-QSAR) of DDPH and its derivatives that have been known with their activity parameters has been developed using the comparative molecular field analysis (CoMFA) method. Here, (+)-DDPH crystal structure was selected as the active conformation model and comparisons between the influences of different charge calculation methods and grid setup were conducted. The coefficients of cross-validation (q2 ) and regression (r2) are 0.481 and 0.997, respectively. The standard error (SE) is 0.102. The research result suggests that the steric field makes more contributions to the activity than the electrostatic field. This model can help us not only in improving our understanding of the receptor-ligand interactions, but also in predicting the activity of derivatives and designing new compounds with better potency.

  4. Identification of potential influenza virus endonuclease inhibitors through virtual screening based on the 3D-QSAR model.

    Science.gov (United States)

    Kim, J; Lee, C; Chong, Y

    2009-01-01

    Influenza endonucleases have appeared as an attractive target of antiviral therapy for influenza infection. With the purpose of designing a novel antiviral agent with enhanced biological activities against influenza endonuclease, a three-dimensional quantitative structure-activity relationships (3D-QSAR) model was generated based on 34 influenza endonuclease inhibitors. The comparative molecular similarity index analysis (CoMSIA) with a steric, electrostatic and hydrophobic (SEH) model showed the best correlative and predictive capability (q(2) = 0.763, r(2) = 0.969 and F = 174.785), which provided a pharmacophore composed of the electronegative moiety as well as the bulky hydrophobic group. The CoMSIA model was used as a pharmacophore query in the UNITY search of the ChemDiv compound library to give virtual active compounds. The 3D-QSAR model was then used to predict the activity of the selected compounds, which identified three compounds as the most likely inhibitor candidates.

  5. Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists

    Science.gov (United States)

    Ji, Yongjun; Shu, Mao; Lin, Yong; Wang, Yuanqiang; Wang, Rui; Hu, Yong; Lin, Zhihua

    2013-08-01

    The beta chemokine receptor 5 (CCR5) is an attractive target for pharmaceutical industry in the HIV-1, inflammation and cancer therapeutic areas. In this study, we have developed quantitative structure activity relationship (QSAR) models for a series of 41 azacycles CCR5 antagonists using comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and Topomer CoMFA methods. The cross-validated coefficient q2 values of 3D-QASR (CoMFA, CoMSIA, and Topomer CoMFA) methods were 0.630, 0.758, and 0.852, respectively, the non-cross-validated R2 values were 0.979, 0.978, and 0.990, respectively. Docking studies were also employed to determine the most probable binding mode. 3D contour maps and docking results suggested that bulky groups and electron-withdrawing groups on the core part would decrease antiviral activity. Furthermore, docking results indicated that H-bonds and π bonds were favorable for antiviral activities. Finally, a set of novel derivatives with predicted activities were designed.

  6. 3D-QSAR and molecular fragment replacement study on diaminopyrimidine and pyrrolotriazine ALK inhibitors

    Science.gov (United States)

    Ke, Zhipeng; Lu, Tao; Liu, Haichun; Yuan, Haoliang; Ran, Ting; Zhang, Yanmin; Yao, Sihui; Xiong, Xiao; Xu, Jinxing; Xu, Anyang; Chen, Yadong

    2014-06-01

    Over expression of anaplastic lymphoma kinase (ALK) has been found in many types of cancer, and ALK is a promising therapeutic target for the treatment of cancer. To obtain new potent inhibitors of ALK, we conducted lead optimization using 3D-QSAR modeling and molecular docking investigation of 2,4-diaminopyrimidines and 2,7-disubstituted-pyrrolo[2,1-f][1,2,4]triazine-based compounds. Three favorable 3D-QSAR models (CoMFA with q2, 0.555; r2, 0.939; CoMSIA with q2, 0.625; r2, 0.974; Topomer CoMFA with q2, 0.557; r2 0.756) have been developed to predict the biological activity of novel compounds. Topomer Search was utilized for virtual screening to obtain suitable fragments. The novel compounds generated by molecular fragment replacement (MFR) were evaluated by Topomer CoMFA prediction, Glide (docking) and further evaluated with CoMFA and CoMSIA prediction. 25 novel 2,7-disubstituted-pyrrolo[2,1-f][1,2,4]triazine derivatives as potential ALK inhibitors were finally obtained. In this paper, a combination of CoMFA, CoMSIA and Topomer CoMFA could obtain favorable 3D-QSAR models and suitable fragments for ALK inhibitors optimization. The work flow which comprised 3D-QSAR modeling, Topomer Search, MFR, molecular docking and evaluating criteria could be applied to de novo drug design and the resulted compounds initiate us to further optimize and design new potential ALK inhibitors.

  7. Anilides and quinolones with nitrogen-bearing substituents from benzothiophene and thienothiophene series: synthesis, photochemical synthesis, cytostatic evaluation, 3D-derived QSAR analysis and DNA-binding properties.

    Science.gov (United States)

    Aleksić, Maja; Bertoša, Branimir; Nhili, Raja; Depauw, Sabine; Martin-Kleiner, Irena; David-Cordonnier, Marie-Hélène; Tomić, Sanja; Kralj, Marijeta; Karminski-Zamola, Grace

    2014-01-01

    A series of new anilides (2a-c, 4-7, 17a-c, 18) and quinolones (3a-b, 8a-b, 9a-b, 10-15, 19) with nitrogen-bearing substituents from benzo[b]thiophene and thieno[2,3-c]thiophene series are prepared. Benzo[b]thieno[2,3-c]- and thieno[3',2':4,5]thieno[2,3-c]quinolones (3a-b, 8a-b) are synthesized by the reaction of photochemical dehydrohalogenation from corresponding anilides. Anilides and quinolones were tested for the antiproliferative activity. Fused quinolones bearing protonated aminium group, quaternary ammonium group, N-methylated and protonated aminium group, amino and protonated amino group (8a, 9b, 10-12) showed very prominent anticancer activity, whereby the hydrochloride salt of N',N'-dimethylaminopropyl-substituted quinolone (14) was the most active one, having the IC50 concentration at submicromolar range in accordance with previous QSAR predictions. On the other hand, flexible anilides were among the less active. Chemometric analysis of investigated compounds was performed. 3D-derived QSAR analysis identified solubility, metabolitic stability and the possibility of the compound to be ionized at pH 4-8 as molecular properties that are positively correlated with anticancer activity of investigated compounds, while molecular flexibility, polarizability and sum of hydrophobic surface areas were found to be negatively correlated. Anilides 2a-b, 4-7 and quinolones 3a-b, 8a-b, 9b and 10-14 were evaluated for DNA binding propensities and topoisomerases I/II inhibition as part of their mechanism of action. Among the anilides, only compound 7 presented some DNA binding propensity whereas the quinolones 8b, 9b and 10-14 intercalate in the DNA base pairs, compounds 8b, 9b and 14 being the most efficient ones. The strongest DNA intercalators, compounds 8b, 9b and 14, were clearly distinguished from the other compounds according to their molecular descriptors by the PCA and PLS analysis.

  8. 3D-QSAR and Docking Studies of Pyrido[2,3-d]pyrimidine Derivatives as Wee1 Inhibitors

    Science.gov (United States)

    Zeng, Guo-hua; Wu, Wen-juan; Zhang, Rong; Sun, Jun; Xie, Wen-guo; Shen, Yong

    2012-06-01

    In order to investigate the inhibiting mechanism and obtain some helpful information for designing functional inhibitors against Wee1, three-dimensional quantitative structure-activity relationship (3D-QSAR) and docking studies have been performed on 45 pyrido[2,3-d] pyrimidine derivatives acting as Wee1 inhibitors. Two optimal 3D-QSAR models with significant statistical quality and satisfactory predictive ability were established, including the CoMFA model (q2=0.707, R2=0.964) and CoMSIA model (q2=0.645, R2=0.972). The external validation indicated that both CoMFA and CoMSIA models were quite robust and had high predictive power with the predictive correlation coefficient values of 0.707 and 0.794, essential parameter rm2 values of 0.792 and 0.826, the leave-one-out r2m(LOO) values of 0.781 and 0.809, r2m(overall) values of 0.787 and 0.810, respectively. Moreover, the appropriate binding orientations and conformations of these compounds interacting with Wee1 were revealed by the docking studies. Based on the CoMFA and CoMSIA contour maps and docking analyses, several key structural requirements of these compounds responsible for inhibitory activity were identified as follows: simultaneously introducing high electropositive groups to the substituents R1 and R5 may increase the activity, the substituent R2 should be smaller bulky and higher electronegative, moderate-size and strong electron-withdrawing groups for the substituent R3 is advantageous to the activity, but the substituent X should be medium-size and hydrophilic. These theoretical results help to understand the action mechanism and design novel potential Wee1 inhibitors.

  9. 3D-QSAR and Docking Studies of Pyrido[2,3-d]pyrimidine Derivatives as Weel Inhibitors

    Institute of Scientific and Technical Information of China (English)

    Guo-hua Zeng; Wen-juan Wu; Rong Zhang; Jun Sun; Wen-guo Xie; Yong Shen

    2012-01-01

    In order to investigate the inhibiting mechanism and obtain some helpful information for designing functional inhibitors against Weel,three-dimensional quantitative structure-activity relationship (3D-QSAR) and docking studies have been performed on 45 pyrido[2,3-d] pyrimidine derivatives acting as Weel inhibitors.Two optimal 3D-QSAR models with significant statistical quality and satisfactory predictive ability were established,including the CoMFA model (q2=0.707,R2=0.964) and CoMSIA model (q2=0.645,R2=0.972).The external validation indicated that both CoMFA and CoMSIA models were quite robust and had high predictive power with the predictive correlation coefficient values of 0.707 and 0.794,essential parameter r2m values of 0.792 and 0.826,the leave-one-out r2m(LOO) values of 0.781 and 0.809,r2m(overall) values of 0.787 and 0.810,respectively.Moreover,the appropriate binding orientations and conformations of these compounds interacting with Weel were revealed by the docking studies.Based on the CoMFA and CoMSIA contour maps and docking analyses,several key structural requirements of these compounds responsible for inhibitory activity were identified as follows:simultaneously introducing high electropositive groups to the substituents R1 and R5 may increase the activity,the substituent R2 should be smaller bulky and higher electronegative,moderate-size and strong electron-withdrawing groups for the substituent R3 is advantageous to the activity,but the substituent X should be medium-size and hydrophilic.These theoretical results help to understand the action mechanism and design novel potential Weel inhibitors.

  10. 3D-QSAR Studies of Dimethoxyphenoxyphenoxy pyrimidines and Analogues

    Institute of Scientific and Technical Information of China (English)

    李爱秀; 王瑾玲; 苏华庆; 缪方明

    2000-01-01

    Three-dimensional quantitative structure-activity relationships (3DQSAR) of a series of dimethoxyphenoxyphenoxypyrimidines and analogues which are known to be photosystem Ⅱ (PS Ⅱ )inhibitors have been studied using comparative molecular field analysis (CoMFA) method. The results suggest that the steric and electronic properties of substitutes at m-position on the end phenyl ring have important influence on the Hill reaction inhibition.

  11. Insight into the structural requirement of substituted quinazolinone biphenyl acylsulfonamides derivatives as Angiotensin II AT1 receptor antagonist: 2D and 3D QSAR approach

    Directory of Open Access Journals (Sweden)

    Mukesh C. Sharma

    2014-01-01

    Full Text Available A series of 19 molecules substituted quinazolinone biphenyl acylsulfonamides derivatives displaying variable inhibition of Angiotensin II receptor AT1 activity were selected to develop models for establishing 2D and 3D QSAR. The compounds in the selected series were characterized by spatial, molecular and electro topological descriptors using QSAR module of Molecular Design Suite (VLife MDS™ 3.5. The best 2D QSAR model was selected, having correlation coefficient r2 (0.8056 and cross validated squared correlation coefficient q2 (0.6742 with external predictive ability of pred_r2 0.7583 coefficient of correlation of predicted data set (pred_r2se 0.2165. The results obtained from QSAR studies could be used in designing better Ang II activity among the congeners in future. The optimum QSAR model showed that the parameters SsssCHE index, SddCE-index, T_2_Cl_4, and SssNHE-index contributed in the model. 3D QSAR analysis by kNN-molecular field analysis approach developed based on principles of the k-nearest neighbor method combined with Genetic algorithms, stepwise forward variable selection approach; a leave-one-out cross-validated correlation coefficient (q2 of 0.6516 and a non-cross-validated correlation coefficient (r2 of 0.8316 and pred_r2 0.6954 were obtained. Contour maps using this approach showed that steric, electrostatic, and hydrophobic field effects dominantly determine binding affinities. The information rendered by 3D QSAR models may lead to a better understanding of structural requirements of Angiotensin II receptor and can help in the design of novel potent antihypertensive molecules.

  12. BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR

    Directory of Open Access Journals (Sweden)

    Mariusz Butkiewicz

    2012-08-01

    Full Text Available Stereochemistry is an important determinant of a molecule’s biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein. Stereochemistry is a molecular property difficult to represent in 2D-QSAR as it is an inherently three-dimensional phenomenon. A major drawback of most proposed descriptors for 3D-QSAR that encode stereochemistry is that they require a heuristic for defining all stereocenters and rank-ordering its substituents. Here we propose a novel 3D-QSAR descriptor termed Enantioselective Molecular ASymmetry (EMAS that is capable of distinguishing between enantiomers in the absence of such heuristics. The descriptor aims to measure the deviation from an overall symmetric shape of the molecule. A radial-distribution function (RDF determines a signed volume of tetrahedrons of all triplets of atoms and the molecule center. The descriptor can be enriched with atom-centric properties such as partial charge. This descriptor showed good predictability when tested with a dataset of thirty-one steroids commonly used to benchmark stereochemistry descriptors (r2 = 0.89, q2 = 0.78. Additionally, EMAS improved enrichment of 4.38 versus 3.94 without EMAS in a simulated virtual high-throughput screening (vHTS for inhibitors and substrates of cytochrome P450 (PUBCHEM AID891.

  13. Investigation of antigen-antibody interactions of sulfonamides with a monoclonal antibody in a fluorescence polarization immunoassay using 3D-QSAR models

    Science.gov (United States)

    A three-dimensional quantitative structure-activity relationship (3D-QSAR) model of sulfonamide analogs binding a monoclonal antibody (MAbSMR) produced against sulfamerazine was carried out by Distance Comparison (DISCOtech), comparative molecular field analysis (CoMFA), and comparative molecular si...

  14. Synthesis, characterization, antifungal evaluation and 3D-QSAR study of phenylhydrazine substituted tetronic acid derivatives.

    Science.gov (United States)

    Hu, Ying; Wang, Junjun; Lu, Aimin; Yang, Chunlong

    2014-08-15

    A series of 3-(1-(2-(substituted phenyl)hydrazinyl)alkylidene)furan-2,4(3H,5H)-diones were designed and prepared using two synthetic routes. Their structures were confirmed by FT-IR, (1)H NMR, (13)C NMR, MS, elemental analysis and single-crystal X-ray diffraction. Their bioactivity was evaluated against Botrytis cinerea in vitro. Most target compounds exhibited remarkable antifungal activity. Two compounds 7f and 7h were highly effective and their EC50 values were 0.241 μg/mL and 0.167 μg/mL, respectively, close to that of the control drug procymidone. 3D-QSAR studies of CoMFA and CoMSIA were carried out. Models with good predictive ability were generated with the cross validated q(2) values for CoMFA and CoMSIA being 0.565 and 0.823. Conventional r(2) values were 0.983 and 0.945, respectively. The results provided a practical tool for guiding the design and synthesis of novel and more potent tetronic acid derivatives containing substituted phenylhydrazine moiety. PMID:25042337

  15. 2D/3D-QSAR comparative study on mutagenicity of nitroaromatics

    Institute of Scientific and Technical Information of China (English)

    WANG Xiaodong; LIN Zhifen; YIN Daqiang; LIU Shushen; WANG Liansheng

    2005-01-01

    Nitroaromatics are typical toxic organic pollutants and are ubiquitous in environment with diverse structures. They are widely used in many industries and formed during many natural and anthropogenic processes. Most of these pollutants are potentially carcinogenic and the assessment and prediction of the mutagenicity of nitroaromatics are of great interest. In this paper the structure-mutagenicity relationships of 219 nitroaromatics are investigated by molecular orbital theory based classic structure-activity relationships and comparative molecular field analysis (CoMFA). A comparison is undertaken in respect of the interpretation of mechanism and predictive ability for these two categories of QSAR approaches and highly predictive QSAR models have been developed.

  16. Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods

    Directory of Open Access Journals (Sweden)

    Kyaw Zeyar Myint

    2010-10-01

    Full Text Available This paper provides an overview of recently developed two dimensional (2D fragment-based QSAR methods as well as other multi-dimensional approaches. In particular, we present recent fragment-based QSAR methods such as fragment-similarity-based QSAR (FS-QSAR, fragment-based QSAR (FB-QSAR, Hologram QSAR (HQSAR, and top priority fragment QSAR in addition to 3D- and nD-QSAR methods such as comparative molecular field analysis (CoMFA, comparative molecular similarity analysis (CoMSIA, Topomer CoMFA, self-organizing molecular field analysis (SOMFA, comparative molecular moment analysis (COMMA, autocorrelation of molecular surfaces properties (AMSP, weighted holistic invariant molecular (WHIM descriptor-based QSAR (WHIM, grid-independent descriptors (GRIND-based QSAR, 4D-QSAR, 5D-QSAR and 6D-QSAR methods.

  17. Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods

    OpenAIRE

    Kyaw Zeyar Myint; Xiang-Qun Xie

    2010-01-01

    This paper provides an overview of recently developed two dimensional (2D) fragment-based QSAR methods as well as other multi-dimensional approaches. In particular, we present recent fragment-based QSAR methods such as fragment-similarity-based QSAR (FS-QSAR), fragment-based QSAR (FB-QSAR), Hologram QSAR (HQSAR), and top priority fragment QSAR in addition to 3D- and nD-QSAR methods such as comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA), Topome...

  18. AutoGPA-Based 3D-QSAR Modeling and Molecular Docking Study on Factor Xa Inhibitors as Anticoagulant Agents

    Directory of Open Access Journals (Sweden)

    Guo Fang Yuan

    2016-01-01

    Full Text Available The three-dimensional-quantitative structure activity relationship (3D-QSAR studies were performed on a series of direct factor Xa (FXa inhibitors using AutoGPA-based modeling method in this paper. A training set of 38 molecules and a test set containing 10 molecules were used to build the 3D-QSAR model and validate the derived model, respectively. The developed model with correlation coefficients (r2 of 0.8564 and cross-validated correlation coefficients (q2 of 0.6721 were validated by an external test set of 10 molecules with predicted correlation coefficient (rpred2 of 0.6077. Docking study of FXa inhibitors and FXa active site was performed to check the induced pharmacophore query and comparative molecular field analysis (CoMFA contour maps using MOE2012.10. It was proved to be coincidence with the interaction information between ligand and FXa active site and was rendered to provide a useful tool to improve FXa inhibitors.

  19. Pharmacophore modeling and atom-based 3D-QSAR studies on amino derivatives of indole as potent isoprenylcysteine carboxyl methyltransferase (Icmt) inhibitors

    Science.gov (United States)

    Bhadoriya, Kamlendra Singh; Sharma, Mukesh C.; Jain, Shailesh V.

    2015-02-01

    Icmt enzymes are of particular importance in the post-translational modification of proteins that are involved in the regulation of cell growth. Thus, effective Icmt inhibitors may be of significant therapeutic importance in oncogenesis. To determine the structural requirements responsible for high affinity of previously reported amino derivatives of indole as Icmt inhibitors, a successful pharmacophore generation and atom-based 3D-QSAR analysis have been carried out. The best four-point pharmacophore model with four features HHRR: two hydrophobic groups (H) and two aromatic rings (R) as pharmacophore features was developed by PHASE module of Schrodinger suite. In this study, highly predictive 3D-QSAR models have been developed for Icmt inhibition using HHRR.191 hypothesis. The pharmacophore hypothesis yielded a 3D-QSAR model with good partial least-square (PLS) statistics results. The validation of the PHASE model was done by dividing the dataset into training and test set. The statistically significant the four-point pharmacophore hypothesis yielded a 3D-QSAR model with good PLS statistics results (R2 = 0.9387, Q2 = 0.8132, F = 114.8, SD = 0.1567, RMSE = 0.2682, Pearson-R = 0.9147). The generated model showed excellent predictive power, with a correlation coefficient of Q2 = 0.8132. The results of ligand-based pharmacophore hypothesis and atom-based 3D-QSAR provide detailed structural insights as well as highlights important binding features of novel amino derivatives of indole as Icmt inhibitors which can afford guidance for the rational drug design of novel, potent and promising Icmt inhibitors with enhanced potencies and may prove helpful for further lead optimization and virtual screening.

  20. QSAR of Estrogen of Bisphenol A with 3D Vector of Atomic Property Correlation

    Institute of Scientific and Technical Information of China (English)

    CHEN Zhi-Tao; ZHOU Peng; HE Liu; LI Zhi-Liang

    2007-01-01

    Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation (3D-VAPC), a novel descriptor,is defined to characterize a 3-dimensional molecular structure by introducing self-adaptability regulation mechanism and the idea of orientating to customers. Characterizing the structures of 25 bisphenol A compounds by this vector, the QSAR models of three kinds of estrogen activities (ER affinities, gene induction and cell proliferation) have high multiple correlation coefficient (Rcum2=0.933, 0.813, 0.959) and cross verification coefficient (Qcum2=0.847, 0.953, 0.798) by support vector machine (SVM), which suits for nonlinear circumstances. The above results show that the models successfully express the correlation between structure and three kinds of estrogen activities. Therefore, 3D-VAPC exactly reflects the molecular structural information and SVM method correctly describes the correlation between information and property of the compounds.

  1. Molecular docking and 3D-QSAR studies of 2-substituted 1-indanone derivatives as acetylcholinesterase inhibitors

    Institute of Scientific and Technical Information of China (English)

    Liang-liang SHEN; Gui-xia LIU; Yun TANG

    2007-01-01

    Aim: To explore the binding mode of 2-substituted 1-indanone derivatives with acetylcholinesterase (ACHE) and provide hints for the future design of new de- rivatives with higher potency and specificity. Methods: The GOLD-docking con- formations of the compounds in the active site of the enzyme were used in subse- quent studies. The highly reliable and predictive three-dimensional quantitative structure-activity relationship (3D-QSAR) models were achieved by comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) methods. The predictive capabilities of the models were validated by an external test set. Moreover, the stabilities of the 3D-QSAR models were veri- fied by the leave-4-out cross-validation method. Results: The CoMFA and CoMSIA models were constructed successfully with a good cross-validated coef- ficient (q2) and a non-cross-validated coefficient (r2). The q2 and r2 obtained from the leave-1-out cross validation method were 0.784 and 0.974 in the CoMFA model and 0.736 and 0.947 in the CoMSIA model, respectively. The coefficient isocontour maps obtained from these models were compatible with the geometrical and physi- cochemical properties of AChE. Conclusion: The contour map demonstrated that the binding affinity could be enhanced when the small protonated nitrogen moi- ety was replaced by a more hydrophobic and bulky group with a highly partial positive charge. The present study provides a better understanding of the inter- action between the inhibitors and ACHE, which is helpful for the discovery of new compounds with more potency and selective activity.

  2. Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase.

    Science.gov (United States)

    Sivan, Sree Kanth; Manga, Vijjulatha

    2010-06-01

    Nonnucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors of the HIV-1 reverse transcriptase. Recently a series of Triazolinone and Pyridazinone were reported as potent inhibitors of HIV-1 wild type reverse transcriptase. In the present study, docking and 3D quantitative structure activity relationship (3D QSAR) studies involving comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on 31 molecules. Ligands were built and minimized using Tripos force field and applying Gasteiger-Hückel charges. These ligands were docked into protein active site using GLIDE 4.0. The docked poses were analyzed; the best docked poses were selected and aligned. CoMFA and CoMSIA fields were calculated using SYBYL6.9. The molecules were divided into training set and test set, a PLS analysis was performed and QSAR models were generated. The model showed good statistical reliability which is evident from the r2 nv, q2 loo and r2 pred values. The CoMFA model provides the most significant correlation of steric and electrostatic fields with biological activities. The CoMSIA model provides a correlation of steric, electrostatic, acceptor and hydrophobic fields with biological activities. The information rendered by 3D QSAR model initiated us to optimize the lead and design new potential inhibitors.

  3. Combined 3D-QSAR, molecular docking and molecular dynamics study on thyroid hormone activity of hydroxylated polybrominated diphenyl ethers to thyroid receptors β

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xiaolin [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); Ye, Li [Suzhou NeuPharma Co.,Ltd, Suzhou 215123 (China); Wang, Xiaoxiang [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); Wang, Xinzhou [Suzhou NeuPharma Co.,Ltd, Suzhou 215123 (China); Liu, Hongling [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); Zhu, Yongliang [Suzhou NeuPharma Co.,Ltd, Suzhou 215123 (China); Yu, Hongxia, E-mail: hongxiayu01@yahoo.com.cn [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China)

    2012-12-15

    Several recent reports suggested that hydroxylated polybrominated diphenyl ethers (HO-PBDEs) may disturb thyroid hormone homeostasis. To illuminate the structural features for thyroid hormone activity of HO-PBDEs and the binding mode between HO-PBDEs and thyroid hormone receptor (TR), the hormone activity of a series of HO-PBDEs to thyroid receptors β was studied based on the combination of 3D-QSAR, molecular docking, and molecular dynamics (MD) methods. The ligand- and receptor-based 3D-QSAR models were obtained using Comparative Molecular Similarity Index Analysis (CoMSIA) method. The optimum CoMSIA model with region focusing yielded satisfactory statistical results: leave-one-out cross-validation correlation coefficient (q{sup 2}) was 0.571 and non-cross-validation correlation coefficient (r{sup 2}) was 0.951. Furthermore, the results of internal validation such as bootstrapping, leave-many-out cross-validation, and progressive scrambling as well as external validation indicated the rationality and good predictive ability of the best model. In addition, molecular docking elucidated the conformations of compounds and key amino acid residues at the docking pocket, MD simulation further determined the binding process and validated the rationality of docking results. -- Highlights: ► The thyroid hormone activities of HO-PBDEs were studied by 3D-QSAR. ► The binding modes between HO-PBDEs and TRβ were explored. ► 3D-QSAR, molecular docking, and molecular dynamics (MD) methods were performed.

  4. 3D-QSAR study of 20 (S)-camptothecin analogs

    Institute of Scientific and Technical Information of China (English)

    Ai-jun LU; Zhen-shan ZHANG; Ming-yue ZHENG; Han-jun ZOU; Xiao-min LUO; Hua-liang JIANG

    2007-01-01

    Aim: To build up a quantitative structure-activity relationship (QSAR) model of20 (S)-camptothecin (CPT) analogs for the prediction of the activity of new CPT analogs for drug design. Methods: A training set of 43 structurally diverse CPT analogs which were inhibitors of topoisomerase Ⅰ were used to construct a quan-titative structure-activity relationship model with a comparative molecular field analysis (CoMFA). The QSAR model was optimized using partial least squares(PLS) analysis. A test set of 10 compounds was evaluated using the model. Results: The CoMFA model was constructed successfully, and a good cross-validated correlation was obtained in which q2 was 0.495. Then, the analysis of the non-cross-validated PLS model in which r2 was 0.935 was built and permitted demonstrations of high predictability for the activities of the 10 CPT analogs in the test set selected in random. Conclusion: The CoMFA model indicated that bulky negative-charged group at position 9, 10 and 11 of CPT would increase activity, but excessively increasing bulky group at position 10 is adverse to inhibi-tory activity; substituents that occupy position 7 with the bulky positive group will enhance the inhibitive activity. The model can be used to design new CPT analogs and understand the mechanism of action.

  5. 三维定量构效关系研究进展%Study Progress on 3D-QSAR

    Institute of Scientific and Technical Information of China (English)

    徐满; 张爱茜; 韩朔睽; 王连生

    2002-01-01

    三维定量构效关系(3D-QSAR)研究是QSAR发展的前沿.笔者在对3D-QSAR作简要介绍的基础上,通过归纳分析其与传统QSAR的区别,论述了3D-QSAR在方法学和应用方面的最新进展,并展望了其在环境科学研究中的应用前景和发展方向.

  6. 3D QSAR AND PHARMACOPHORE IDENTIFICATION OF ISOQUINOLINE AND BENZIMIDAZOLE ANALOGS AS POTENT C-RAF INHIBITORS

    OpenAIRE

    Blessy Christina N*, Manoj Kumar Mahto, Uday Kumar Dasari and Matcha Bhaskar

    2013-01-01

    The C-Raf inhibitors obstruct the activity of other signaling pathways which are implicated in many tumors. Hence C-RAF inhibition has emerged as a promising therapeutic target for many cancers. A series of 33 novel Isoquinoline and benzimidazole derivatives has been reported as C-RAF inhibitors. A combined study of pharmacophore prediction, atom based 3d QSAR and molecular docking explored the structural insights of these inhibitors. A Five point pharmacophore hypothesis AADHR.  719 yielded ...

  7. Docking and 3-D QSAR studies on the binding of tetrahydropyrimid-2-one HIV-1 protease inhibitors

    Science.gov (United States)

    Rao, Shashidhar N.; Balaji, Govardhan A.; Balaji, Vitukudi N.

    2013-06-01

    We present molecular docking and 3-D QSAR studies on a series of tetrahydropyrimid-2-one HIV-1 protease inhibitors whose binding affinities to the enzyme span nearly 6 orders of magnitude. The docking investigations have been carried out with Surflex (GEOM, GEOMX) and Glide (SP and XP) methodologies available through Tripos and Schrodinger suite of tools in the context of Sybyl-X and Maestro interfaces, respectively. The alignments for 3-D QSAR studies were obtained by using the automated Surflex-SIM methodology in Sybyl-X and the analyses were performed using the CoMFA and CoMSIA methods. Additionally, the top-ranked poses obtained from various docking protocols were also employed to generate CoMFA and CoMSIA models to evaluate the qualitative consistency of the docked models with experimental data. Our studies demonstrate that while there are a number of common features in the docked models obtained from Surflex-dock and Glide methodologies, the former sets of models are generally better correlated with deduced experimental binding modes based on the X-ray structures of known HIV-1 protease complexes with cyclic ureas. The urea moiety common to all the ligands are much more tightly aligned in Surflex docked structures than in the models obtained from Glide SP and XP dockings. The 3-D QSAR models are qualitatively and quantitatively similar to those previously reported, suggesting the utility of automatically generated alignments from Surflex-SIM methodology.

  8. Tyrosinase Inhibitory Activity, 3D QSAR, and Molecular Docking Study of 2,5-Disubstituted-1,3,4-Oxadiazoles

    Directory of Open Access Journals (Sweden)

    Ramesh L. Sawant

    2013-01-01

    Full Text Available In continuation with our research program, in search of potent enzyme tyrosinase inhibitor, a series of synthesized 2,5-disubstituted 1,3,4-oxadiazoles have been evaluated for enzyme tyrosinase inhibitory activity. Subsequently, 3D QSAR and docking studies were performed to find optimum structural requirements for potent enzyme tyrosinase inhibitor from this series. The synthesized 20 compounds of 2,5-disubstituted-1,3,4-oxadiazole series were screened for mushroom tyrosinase inhibitory activity at various concentrations by enzyme inhibition assay. The percentage enzyme inhibition was calculated by recording absorbance at 492 nm with microplate reader. 3D QSAR and docking studies were performed using VLife MDS 3.5 software. In the series 2,5-disubstituted-1,3,4-oxadiazoles enzyme tyrosinase inhibitory activity was found to be dose dependent with maximum activity for compounds 4c, 4h, 4m, and 4r. 3D QSAR and docking studies revealed that more electropositive and less bulky substituents if placed on 1,3,4-oxadiazole nucleus may result in better tyrosinase inhibitory activity in the series.

  9. A new computer program for QSAR-analysis: ARTE-QSAR.

    Science.gov (United States)

    Van Damme, Sofie; Bultinck, Patrick

    2007-08-01

    A new computer program has been designed to build and analyze quantitative-structure activity relationship (QSAR) models through regression analysis. The user is provided with a range of regression and validation techniques. The emphasis of the program lies mainly in the validation of QSAR models in chemical applications. ARTE-QSAR produces an easy interpretable output from which the user can conclude if the obtained model is suitable for prediction and analysis. PMID:17394240

  10. Investigations and design of pyridine-2-carboxylic acid thiazol-2-ylamide analogs as methionine aminopeptidase inhibitors using 3D-QSAR and molecular docking

    DEFF Research Database (Denmark)

    Hauser, Alexander Sebastian

    2014-01-01

    -dimensional quantitative structure–activity relationship (3D-QSAR) studies were carried out on a series of pyridine-2-carboxylic acid thiazol-2-ylamide-based MetAP inhibitors using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. The models were...... complexes, four new pyridine-2-carboxylic acid thiazol-2-ylamide analogs were designed. These analogs exhibit significantly better predicted activity than the reported molecules. The present work has implications for the development of novel antibiotics as potent MetAP inhibitors....

  11. Modifying tetramethyl–nitrophenyl–imidazoline with amino acids: design, synthesis, and 3D-QSAR for improving inflammatory pain therapy

    Directory of Open Access Journals (Sweden)

    Jiang X

    2015-04-01

    Full Text Available Xueyun Jiang,1 Yuji Wang,1 Haimei Zhu,1 Yaonan Wang,1 Ming Zhao,1,2 Shurui Zhao,1 Jianhui Wu,1 Shan Li,1 Shiqi Peng11Beijing Area Major Laboratory of Peptide and Small Molecular Drugs, Engineering Research Center of Endogenous Prophylactic of Ministry of Education of China, Beijing Laboratory of Biomedical Materials, College of Pharmaceutical Sciences, Capital Medical University, Beijing, People’s Republic of China; 2Faculty of Biomedical Science and Environmental Biology, Kaohsiung Medical University, Kaohsiung, TaiwanAbstract: With the help of pharmacophore analysis and docking investigation, 15 novel 1-(4,4,5,5-tetramethyl-2-(3-nitrophenyl-4,5-dihydroimidazol-1-yl-oxyacetyl-L-amino acids (6a–o were designed, synthesized, and assayed. On tail-flick and xylene-induced ear edema models, 10 µmol/kg 6a–o exhibited excellent oral anti-inflammation and analgesic activity. The dose-dependent assay of their representative 6f indicates that the effective dose should be 3.3 µmol/kg. The correlation of the three-dimensional quantitative structure–activity relationship with the docking analysis provides a basis for the rational design of drugs to treat inflammatory pain.Keywords: tetramethylimidazoline, analgesic, anti-inflammatory, 3D-QSAR

  12. 3D-QSAR modelling dataset of bioflavonoids for predicting the potential modulatory effect on P-glycoprotein activity.

    Science.gov (United States)

    Wongrattanakamon, Pathomwat; Lee, Vannajan Sanghiran; Nimmanpipug, Piyarat; Jiranusornkul, Supat

    2016-12-01

    The data is obtained from exploring the modulatory activities of bioflavonoids on P-glycoprotein function by ligand-based approaches. Multivariate Linear-QSAR models for predicting the induced/inhibitory activities of the flavonoids were created. Molecular descriptors were initially used as independent variables and a dependent variable was expressed as pFAR. The variables were then used in MLR analysis by stepwise regression calculation to build the linear QSAR data. The entire dataset consisted of 23 bioflavonoids was used as a training set. Regarding the obtained MLR QSAR model, R of 0.963, R (2)=0.927, [Formula: see text], SEE=0.197, F=33.849 and q (2)=0.927 were achieved. The true predictabilities of QSAR model were justified by evaluation with the external dataset (Table 4). The pFARs of representative flavonoids were predicted by MLR QSAR modelling. The data showed that internal and external validations may generate the same conclusion. PMID:27626051

  13. 2D-QSAR Using MLR and 3D-QSAR Using CoMSIA Studies on the Toxicity of Aromatic Hydrocarbons on Larval Sinonvaculina Constricta

    Institute of Scientific and Technical Information of China (English)

    WANG Cui-Hua; JIANG Mei; LI Xiao-Lin; SHEN Xin-Qiang; YU Hong-Xia; WU Yang

    2012-01-01

    Aromatic hydrocarbons,one of the persistent organic pollutants(POPs),has been usually found in mussels,accumulated for their hard mobility and activities in harbours and estuaries.In this study,based on the 96 hr-LC50 of 12 aromatic hydrocarbons with larval sinonvaculina constricta,three-dimensional quantitative structure-activity relationship(3D-QSAR) technique:comparative molecular similarity indices analysis(CoMSIA) and 2D-QSAR technique:multiple linear regression(MLR) were described to obtain more detailed insight into the structure-activity relationships between the molecular structure and bio-activity.The results show the MLR model based on density functional theory(DFT) calculation carried out at the B3LYP/6-311** level with Gaussian 03 program yielded a very good correlation with a coefficient squared R2 of 0.716 and a cross-validated Q2 of 0.874.The dipole moment and enthalpy,as the thermodynamic parameters,were two important factors influencing pLC50.Correspondingly,CoMSIA based on the partial least-squares(PLS) methodology with steric,electrostatic,hydrophobic,H-bond donor and acceptor fields contributing simultaneously were employed and the values of R2 and the cross validation with leave-One-Out(LOO) Q2LOO were 0.585 and 0.990,respectively,which reveals the structure features,such as the electronegative substituent(nitro-group),hydrophobic groups(the benzene ring) and H-bond(nitro-group),related to the toxicity.The results of 2D-QSAR employing MLR model and 3D-QSAR employing CoMSIA model provide the useful information for predicting the toxicity of other aromatic hydrocarbons by comparing the molecular structures of similar compounds.

  14. Predictive Modeling of Antioxidant Coumarin Derivatives Using Multiple Approaches: Descriptor-Based QSAR, 3D-Pharmacophore Mapping, and HQSAR

    Directory of Open Access Journals (Sweden)

    Indrani MITRA

    2016-09-01

    Full Text Available The inability of the systemic antioxidants to alleviate the exacerbation of free radical formation from metabolic outputs and environmental pollutants claims an urgent demand for the identification and design of new chemical entities with potent antioxidant activity. In the present work, different QSAR approaches have been utilized for identifying the essential structural attributes imparting a potential antioxidant activity profile of the coumarin derivatives. The descriptor-based QSAR model provides a quantitative outline regarding the structural prerequisites of the molecules, while 3D pharmacophore and HQSAR models emphasize the favourable spatial arrangement of the various chemical features and the crucial molecular fragments, respectively. All the models infer that the fused benzene ring and the oxygen atom of the pyran ring constituting the parent coumarin nucleus capture the prime pharmacophoric features, imparting superior antioxidant activity to the molecules. The developed models may serve as indispensable query tools for screening untested molecules belonging to the class of coumarin derivatives.

  15. Pharmacophore modeling and 3D-QSAR studies on substituted benzothiazole / benzimidazole analogues as DHFR inhibitors with antimycobacterial activity

    Directory of Open Access Journals (Sweden)

    R. Priyadarsini

    2012-08-01

    Full Text Available The resurgence of tuberculosis and the emergence of multidrug-resistant strains of Mycobacteria drugs has propelled the development of new structural classes of antitubercular agents. The present study was undertaken to investigate the opportunities which the enzyme dihydrofolate reductase, a promising drug target for treatmentof Mycobacterial infections offers for the development of new TB drugs. Pharmacophore models were established by using the HipHop and HypoGen algorithms implemented in the Catalyst software package. Thebest quantitative pharmacophore model, consisted of two hydrogen bond acceptor, a hydrophobic aliphatic, and a ring aromatic feature which has the highest correlation coefficient (0.93, as well as enrichment factor of 1.75 and Goodness of hit score of 0.73. Based on the pharmacophore model some leads were optimized and some of its derivatives were synthesized and analysed by following QSAR studies. About 25 compounds of substituted benzothiazole/ benzimidazole derivatives were synthesized as potent DHFR inhibitors and screened for antimycobacterial activity. To further explore the structure-activity relationships of all newly synthesized compounds, 3D-QSAR analyses were developed. MFA studies were performed with the QSAR module of Cerius2 using genetic partial least squares (G/PLS algorithm. The predictive ability of the developed model was assessed using a training set of 25 and a test set of 5 compounds (r2pred = 0.924.The analyzed MF

  16. 3D-QSAR Studies of Dihydropyrazole and Dihydropyrrole Derivatives as Inhibitors of Human Mitotic Kinesin Eg5 Based on Molecular Docking

    Directory of Open Access Journals (Sweden)

    Wenjuan Yang

    2012-02-01

    Full Text Available Human mitotic kinesin Eg5 plays an essential role in mitoses and is an interesting drug target against cancer. To find the correlation between Eg5 and its inhibitors, structure-based 3D-quantitative structure–activity relationship (QSAR studies were performed on a series of dihydropyrazole and dihydropyrrole derivatives using comparative molecular field analysis (CoMFA and comparative molecular similarity indices analysis (CoMSIA methods. Based on the LigandFit docking results, predictive 3D-QSAR models were established, with cross-validated coefficient values (q2 up to 0.798 for CoMFA and 0.848 for CoMSIA, respectively. Furthermore, the CoMFA and CoMSIA models were mapped back to the binding sites of Eg5, which could provide a better understanding of vital interactions between the inhibitors and the kinase. Ligands binding in hydrophobic part of the inhibitor-binding pocket were found to be crucial for potent ligand binding and kinases selectivity. The analyses may be used to design more potent EG5 inhibitors and predict their activities prior to synthesis.

  17. 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1

    Directory of Open Access Journals (Sweden)

    Jahan B. Ghasemi

    2014-01-01

    Full Text Available An alignment-free, three dimensional quantitative structure-activity relationship (3D-QSAR analysis has been performed on a series of β-carboline derivatives as potent antitumor agents toward HepG2 human tumor cell lines. A highly descriptive and predictive 3D-QSAR model was obtained through the calculation of alignment-independent descriptors (GRIND descriptors using ALMOND software. For a training set of 30 compounds, PLS analyses result in a three-component model which displays a squared correlation coefficient (r2 of 0.957 and a standard deviation of the error of calculation (SDEC of 0.116. Validation of this model was performed using leave-one-out, q2loo of 0.85, and leave-multiple-out. This model gives a remarkably high r2pred(0.66 for a test set of 10 compounds. Docking studies were performed to investigate the mode of interaction between β-carboline derivatives and the active site of the most probable anticancer receptor, polo-like kinase protein.

  18. Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking

    Directory of Open Access Journals (Sweden)

    Guohui Sun

    2016-06-01

    Full Text Available DNA repair enzyme O6-methylguanine-DNA methyltransferase (MGMT, which plays an important role in inducing drug resistance against alkylating agents that modify the O6 position of guanine in DNA, is an attractive target for anti-tumor chemotherapy. A series of MGMT inhibitors have been synthesized over the past decades to improve the chemotherapeutic effects of O6-alkylating agents. In the present study, we performed a three-dimensional quantitative structure activity relationship (3D-QSAR study on 97 guanine derivatives as MGMT inhibitors using comparative molecular field analysis (CoMFA and comparative molecular similarity indices analysis (CoMSIA methods. Three different alignment methods (ligand-based, DFT optimization-based and docking-based alignment were employed to develop reliable 3D-QSAR models. Statistical parameters derived from the models using the above three alignment methods showed that the ligand-based CoMFA (Qcv2 = 0.672 and Rncv2 = 0.997 and CoMSIA (Qcv2 = 0.703 and Rncv2 = 0.946 models were better than the other two alignment methods-based CoMFA and CoMSIA models. The two ligand-based models were further confirmed by an external test-set validation and a Y-randomization examination. The ligand-based CoMFA model (Qext2 = 0.691, Rpred2 = 0.738 and slope k = 0.91 was observed with acceptable external test-set validation values rather than the CoMSIA model (Qext2 = 0.307, Rpred2 = 0.4 and slope k = 0.719. Docking studies were carried out to predict the binding modes of the inhibitors with MGMT. The results indicated that the obtained binding interactions were consistent with the 3D contour maps. Overall, the combined results of the 3D-QSAR and the docking obtained in this study provide an insight into the understanding of the interactions between guanine derivatives and MGMT protein, which will assist in designing novel MGMT inhibitors with desired activity.

  19. Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking.

    Science.gov (United States)

    Sun, Guohui; Fan, Tengjiao; Zhang, Na; Ren, Ting; Zhao, Lijiao; Zhong, Rugang

    2016-01-01

    DNA repair enzyme O⁶-methylguanine-DNA methyltransferase (MGMT), which plays an important role in inducing drug resistance against alkylating agents that modify the O⁶ position of guanine in DNA, is an attractive target for anti-tumor chemotherapy. A series of MGMT inhibitors have been synthesized over the past decades to improve the chemotherapeutic effects of O⁶-alkylating agents. In the present study, we performed a three-dimensional quantitative structure activity relationship (3D-QSAR) study on 97 guanine derivatives as MGMT inhibitors using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. Three different alignment methods (ligand-based, DFT optimization-based and docking-based alignment) were employed to develop reliable 3D-QSAR models. Statistical parameters derived from the models using the above three alignment methods showed that the ligand-based CoMFA (Qcv² = 0.672 and Rncv² = 0.997) and CoMSIA (Qcv² = 0.703 and Rncv² = 0.946) models were better than the other two alignment methods-based CoMFA and CoMSIA models. The two ligand-based models were further confirmed by an external test-set validation and a Y-randomization examination. The ligand-based CoMFA model (Qext² = 0.691, Rpred² = 0.738 and slope k = 0.91) was observed with acceptable external test-set validation values rather than the CoMSIA model (Qext² = 0.307, Rpred² = 0.4 and slope k = 0.719). Docking studies were carried out to predict the binding modes of the inhibitors with MGMT. The results indicated that the obtained binding interactions were consistent with the 3D contour maps. Overall, the combined results of the 3D-QSAR and the docking obtained in this study provide an insight into the understanding of the interactions between guanine derivatives and MGMT protein, which will assist in designing novel MGMT inhibitors with desired activity. PMID:27347909

  20. The inevitable QSAR renaissance

    OpenAIRE

    Cramer, Richard D.

    2011-01-01

    QSAR approaches, including recent advances in 3D-QSAR, are advantageous during the lead optimization phase of drug discovery and complementary with bioinformatics and growing data accessibility. Hints for future QSAR practitioners are also offered.

  1. QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

    Energy Technology Data Exchange (ETDEWEB)

    Kar, Supratik [Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Raja S C Mullick Road, Kolkata 700032 (India); Roy, Kunal, E-mail: kunalroy_in@yahoo.com [Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Raja S C Mullick Road, Kolkata 700032 (India)

    2010-05-15

    One of the major economic alternatives to experimental toxicity testing is the use of quantitative structure-activity relationships (QSARs) which are used in formulating regulatory decisions of environmental protection agencies. In this background, we have modeled a large diverse group of 297 chemicals for their toxicity to Daphnia magna using mechanistically interpretable descriptors. Three-dimensional (3D) (electronic and spatial) and two-dimensional (2D) (topological and information content indices) descriptors along with physicochemical parameter log K{sub o/w} (n-octanol/water partition coefficient) and structural descriptors were used as predictor variables. The QSAR models were developed by stepwise multiple linear regression (MLR), partial least squares (PLS), genetic function approximation (GFA), and genetic PLS (G/PLS). All the models were validated internally and externally. Among several models developed using different chemometric tools, the best model based on both internal and external validation characteristics was a PLS equation with 7 descriptors and three latent variables explaining 67.8% leave-one-out predicted variance and 74.1% external predicted variance. The PLS model suggests that higher lipophilicity and electrophilicity, less negative charge surface area and presence of ether linkage, hydrogen bond donor groups and acetylenic carbons are responsible for greater toxicity of chemicals. The developed model may be used for prediction of toxicity, safety and risk assessment of chemicals to achieve better ecotoxicological management and prevent adverse health consequences.

  2. 3D-QSAR study and design of 4-hydroxyamino α-pyranone carboxamide analogues as potential anti-HCV agents

    Science.gov (United States)

    Li, Wenlian; Xiao, Faqi; Zhou, Mingming; Jiang, Xuejin; Liu, Jun; Si, Hongzong; Xie, Meng; Ma, Xiuting; Duan, Yunbo; Zhai, Honglin

    2016-09-01

    The three dimensional-quantitative structure activity relationship (3D-QSAR) study was performed on a series of 4-hydroxyamino α-pyranone carboxamide analogues using comparative molecular similarity indices analysis (COMSIA). The purpose of the present study was to develop a satisfactory model providing a reliable prediction based on 4-hydroxyamino α-pyranone carboxamide analogues as anti-HCV (hepatitis C virus) inhibitors. The statistical results and the results of validation of this optimum COMSIA model were satisfactory. Furthermore, analysis of the contour maps helped to provide guidelines for finding structural requirement. Therefore, the satisfactory results from this study may provide useful guidelines for drug development of anti-HCV inhibitors.

  3. Binding Model and 3D-QSAR of 3-(2-Chloropyrid-5-ylmethylamino)-2-cyanoacrylates as PSⅡ Electron Transport Inhibitor

    Institute of Scientific and Technical Information of China (English)

    HAN,Xiao-Feng; LIU,Yu-Xiu; LIU,Ying; LAI,Lu-Hua; HUANG,Run-Qiu; WANG,Qing-Min

    2007-01-01

    The binding model of 3-(2-chloropyrid-5-ylmethylamino)-2-cyanoacrylate photosystem Ⅱ (PSⅡ) electron transport inhibitors with the D1 protein of PSⅡ was built. The high herbicidal activity of this kind of inhibitors was explained by docking studies: in addition to usual factors, the N atom on the pyridine ring could form an H-bond with the backbone amide of Phe265 on the D1 protein. 3D-QSAR analysis on sixteen 3-(2-chloropyrid-5-ylmethylamino)-2-cyanoacrylate compounds was performed using CoMFA method to explain the nature of interactions between the compounds and D1 protein. These studies may provide useful insights for designing new PSⅡ electron transport inhibitors.

  4. Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones

    DEFF Research Database (Denmark)

    Kunick, Conrad; Lauenroth, Kathrin; Wieking, Karen;

    2004-01-01

    With a view to the rational design of selective GSK-3beta inhibitors, 3D-QSAR CoMSIA models were developed for the inhibition of the three serine/threonine kinases CDK1/cyclin B, CDK5/p25, and GSK-3beta by compounds from the paullone inhibitor family. The models are based on the kinase inhibition...

  5. Study on structure-activity relationship of mutation-dependent herbicide resistance acetohydroxyacid synthase through 3D-QSAR and mutation

    Institute of Scientific and Technical Information of China (English)

    YU ZhiHong; NIU CongWei; BAN ShuRong; WEN Xin; XI Zhen

    2007-01-01

    Seventy-four sulfonylureas were synthesized and tested for their inhibitory activity against the whole enzyme of E. Coli acetohydroxyacid synthase (AHAS, EC 2.2.1.6) isoenzyme Ⅱ, and 3D-QSAR analyses were performed based on these inhibitory activities. The binding conformation of chlorimuron-ethyl, a commercial herbicide of AHAS, in the crystal structure of AHAS complex was extracted and used as template to build the initial three-dimensional structure of other sulfonylureas, and then all structures were fully geometry optimized. After systematic optimization of the alignment rule, molecular orientation, grid space and attenuation factor, two satisfactory models with excellent performances (CoMFA: q2 = 0.735, r2 = 0.954, n = 7, r 2pred = 0.832; CoMSIA: q2 = 0.721, r2 = 0.913, n = 8, r 2pred = 0.844) were established. By mapping the 3D contour maps of CoMFA and CoMSIA models into the possible inhibitory active site in the crystal structure of catalytic subunit of yeast AHAS, a plausible binding model for AHAS, with best fit QSAR in the literature so far, was proposed. Moreover, the results of 3D-QSAR were further utilized to interpret resistance of site-directed mutants. A relative activity index (RAI) for AHAS enzyme mutant was defined for the first time to relate the 3D-QSAR and resistance of mutants. This study, for the first time, demonstrated that combination of 3D-QSAR and enzyme mutation can be used to decipher the molecular basis of ligand-receptor interaction mechanism. This study refined our understanding of the ligand-receptor interaction and resistance mechanism in AHAS-sulfonylurea system, and provided basis for designing new potent herbicides to combat the herbicide resistance.

  6. 3D face modeling, analysis and recognition

    CERN Document Server

    Daoudi, Mohamed; Veltkamp, Remco

    2013-01-01

    3D Face Modeling, Analysis and Recognition presents methodologies for analyzing shapes of facial surfaces, develops computational tools for analyzing 3D face data, and illustrates them using state-of-the-art applications. The methodologies chosen are based on efficient representations, metrics, comparisons, and classifications of features that are especially relevant in the context of 3D measurements of human faces. These frameworks have a long-term utility in face analysis, taking into account the anticipated improvements in data collection, data storage, processing speeds, and application s

  7. Estudos de QSAR-3D em derivados 5-nitro-2-tiofilidênicos com atividade frente a Staphylococcus aureus multi-resistente 3D QSAR studies of 5-nitrothiophene derivatives with antimicrobial activity against multidrug-resistant Staphylococcus aureus

    Directory of Open Access Journals (Sweden)

    Andrea Masunari

    2007-06-01

    Full Text Available Campos moleculares extraídos de aplicativos utilizados em estudos de QSAR-3D apresentam, em geral, grande número de informações, muitas vezes irrelevantes na expressão da atividade biológica. O programa Volsurf converte as informações presentes em mapas de energia de interação tridimensionais em número reduzido de descritores bidimensionais que se caracterizam como de fácil entendimento e interpretação. Assim, foram avaliados, neste estudo, dezoito derivados 5-nitro-2-tiofilidênicos com atividade antimicrobiana frente a Staphylococcus aureus multi-resistente, correlacionando as características tridimensionais destes ligantes com a referida atividade. Para o desenho e conversão tridimensional dos ligantes foram utilizados os aplicativos Sybyl (Tripos Inc e CORINA (Molecular Networks GmbH Computerchemie, respectivamente. Os campos de interação molecular foram calculados no programa GRID (Molecular Discovery Ltd. A aplicação do programa Volsurf (Molecular Discovery Ltd resultou em modelo estatisticamente robusto (r² = 0,93, q² = 0,87 com 48 descritores estruturais, mostrando ser a hidrofobicidade propriedade fundamental no condicionamento da atividade antimicrobiana.Studies in three-dimensional molecular fields generally contain a large amount of data, some of which are redundant or not relevant. The program Volsurf, a quite fast method, is able to compress the relevant information present in 3D molecular structures into a few easy bidimensional descriptors. This study correlates the antimicrobial activity of eighteen 5-nitro-2-thiophylidene derivatives against multidrug-resistant Staphylococcus aureus with three-dimensional molecular fields of these ligands. For molecular structures sketching and 3D conversion, Sybyl and CORINA programs were used, respectively. The GRID force field was applied to generate the 3D interaction energies. The Volsurf characterization results on significant statistic model with 48 descriptors (r

  8. In silico exploration of c-KIT inhibitors by pharmaco-informatics methodology: pharmacophore modeling, 3D QSAR, docking studies, and virtual screening.

    Science.gov (United States)

    Chaudhari, Prashant; Bari, Sanjay

    2016-02-01

    c-KIT is a component of the platelet-derived growth factor receptor family, classified as type-III receptor tyrosine kinase. c-KIT has been reported to be involved in, small cell lung cancer, other malignant human cancers, and inflammatory and autoimmune diseases associated with mast cells. Available c-KIT inhibitors suffer from tribulations of growing resistance or cardiac toxicity. A combined in silico pharmacophore and structure-based virtual screening was performed to identify novel potential c-KIT inhibitors. In the present study, five molecules from the ZINC database were retrieved as new potential c-KIT inhibitors, using Schrödinger's Maestro 9.0 molecular modeling suite. An atom-featured 3D QSAR model was built using previously reported c-KIT inhibitors containing the indolin-2-one scaffold. The developed 3D QSAR model ADHRR.24 was found to be significant (R2 = 0.9378, Q2 = 0.7832) and instituted to be sufficiently robust with good predictive accuracy, as confirmed through external validation approaches, Y-randomization and GH approach [GH score 0.84 and Enrichment factor (E) 4.964]. The present QSAR model was further validated for the OECD principle 3, in that the applicability domain was calculated using a "standardization approach." Molecular docking of the QSAR dataset molecules and final ZINC hits were performed on the c-KIT receptor (PDB ID: 3G0E). Docking interactions were in agreement with the developed 3D QSAR model. Model ADHRR.24 was explored for ligand-based virtual screening followed by in silico ADME prediction studies. Five molecules from the ZINC database were obtained as potential c-KIT inhibitors with high in -silico predicted activity and strong key binding interactions with the c-KIT receptor.

  9. A Combination of 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation Studies of Benzimidazole-Quinolinone Derivatives as iNOS Inhibitors

    Directory of Open Access Journals (Sweden)

    Peixun Liu

    2012-09-01

    Full Text Available Inducible Nitric Oxide Synthase (iNOS has been involved in a variety of diseases, and thus it is interesting to discover and optimize new iNOS inhibitors. In previous studies, a series of benzimidazole-quinolinone derivatives with high inhibitory activity against human iNOS were discovered. In this work, three-dimensional quantitative structure-activity relationships (3D-QSAR, molecular docking and molecular dynamics (MD simulation approaches were applied to investigate the functionalities of active molecular interaction between these active ligands and iNOS. A QSAR model with R2 of 0.9356, Q2 of 0.8373 and Pearson-R value of 0.9406 was constructed, which presents a good predictive ability in both internal and external validation. Furthermore, a combined analysis incorporating the obtained model and the MD results indicates: (1 compounds with the proper-size hydrophobic substituents at position 3 in ring-C (R3 substituent, hydrophilic substituents near the X6 of ring-D and hydrophilic or H-bond acceptor groups at position 2 in ring-B show enhanced biological activities; (2 Met368, Trp366, Gly365, Tyr367, Phe363, Pro344, Gln257, Val346, Asn364, Met349, Thr370, Glu371 and Tyr485 are key amino acids in the active pocket, and activities of iNOS inhibitors are consistent with their capability to alter the position of these important residues, especially Glu371 and Thr370. The results provide a set of useful guidelines for the rational design of novel iNOS inhibitors.

  10. Automated analysis of 3D echocardiography

    NARCIS (Netherlands)

    Stralen, Marijn van

    2009-01-01

    In this thesis we aim at automating the analysis of 3D echocardiography, mainly targeting the functional analysis of the left ventricle. Manual analysis of these data is cumbersome, time-consuming and is associated with inter-observer and inter-institutional variability. Methods for reconstruction o

  11. 3D-QSAR and Molecular Docking Studies on Derivatives of MK-0457, GSK1070916 and SNS-314 as Inhibitors against Aurora B Kinase

    Directory of Open Access Journals (Sweden)

    Chunzhi Ai

    2010-11-01

    Full Text Available Development of anticancer drugs targeting Aurora B, an important member of the serine/threonine kinases family, has been extensively focused on in recent years. In this work, by applying an integrated computational method, including comparative molecular field analysis (CoMFA, comparative molecular similarity indices analysis (CoMSIA, homology modeling and molecular docking, we investigated the structural determinants of Aurora B inhibitors based on three different series of derivatives of 108 molecules. The resultant optimum 3D-QSAR models exhibited (q2 = 0.605, r2pred = 0.826, (q2 = 0.52, r2pred = 0.798 and (q2 = 0.582, r2pred = 0.971 for MK-0457, GSK1070916 and SNS-314 classes, respectively, and the 3D contour maps generated from these models were analyzed individually. The contour map analysis for the MK-0457 model revealed the relative importance of steric and electrostatic effects for Aurora B inhibition, whereas, the electronegative groups with hydrogen bond donating capacity showed a great impact on the inhibitory activity for the derivatives of GSK1070916. Additionally, the predictive model of the SNS-314 class revealed the great importance of hydrophobic favorable contour, since hydrophobic favorable substituents added to this region bind to a deep and narrow hydrophobic pocket composed of residues that are hydrophobic in nature and thus enhanced the inhibitory activity. Moreover, based on the docking study, a further comparison of the binding modes was accomplished to identify a set of critical residues that play a key role in stabilizing the drug-target interactions. Overall, the high level of consistency between the 3D contour maps and the topographical features of binding sites led to our identification of several key structural requirements for more potency inhibitors. Taken together, the results will serve as a basis for future drug development of inhibitors against Aurora B kinase for various tumors.

  12. Synthesis, activity evaluation and 3D-QSAR study of some novel derivatives of 4, 5, 6, 7-tetrahydrothieno [3,2-c] pyridine

    Institute of Scientific and Technical Information of China (English)

    Die Cheng; Deng Ke Liu; Mo Liu; Ying Liu; Wei Ren Xu; Chang Xiao Liu

    2008-01-01

    A series of novel derivatives of 4, 5, 6, 7-tetrahydrothieno [3,2-c] pyridine were synthesized and strucmrally characterized by 1H NMR and MS. Their in vivo anti-platelet aggregation activities were evaluated. A 3D-QSAR was performed using the CoMFA and the CoMSIA. This model provided useful guidelines for novel anti-platelet thienopyridines design.

  13. 3D-QSAR and docking studies of 3-Pyridine heterocyclic derivatives as potent PI3K/mTOR inhibitors

    Science.gov (United States)

    Yang, Wenjuan; Shu, Mao; Wang, Yuanqiang; Wang, Rui; Hu, Yong; Meng, Lingxin; Lin, Zhihua

    2013-12-01

    Phosphoinosmde-3-kinase/ mammalian target of rapamycin (PI3K/mTOR) dual inhibitors have attracted a great deal of interest as antitumor drugs research. In order to design and optimize these dual inhibitors, two types of 3D-quantitative structure-activity relationship (3D-QSAR) studies based on the ligand alignment and receptor alignment were applied using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). In the study based on ligands alignment, models of PI3K (CoMFA with r2, 0.770; q2, 0.622; CoMSIA with r2, 0.945; q2, 0.748) and mTOR (CoMFA with r2, 0.850; q2, 0.654; CoMSIA with r2, 0.983; q2, 0.676) have good predictability. And in the study based on receptor alignment, models of PI3K (CoMFA with r2, 0.745; q2, 0.538; CoMSIA with r2, 0.938; q2, 0.630) and mTOR (CoMFA with r2, 0.977; q2, 0.825; CoMSIA with r2, 0.985; q2, 0.728) also have good predictability. 3D contour maps and docking results suggested different groups on the core parts of the compounds could enhance the biological activities. Finally, ten derivatives as potential candidates of PI3K/mTOR inhibitors with good predicted activities were designed.

  14. 3D analysis methods - Study and seminar

    International Nuclear Information System (INIS)

    The first part of the report results from a study that was performed as a Nordic co-operation activity with active participation from Studsvik Scandpower and Westinghouse Atom in Sweden, and VTT in Finland. The purpose of the study was to identify and investigate the effects rising from using the 3D transient com-puter codes in BWR safety analysis, and their influence on the transient analysis methodology. One of the main questions involves the critical power ratio (CPR) calculation methodology. The present way, where the CPR calculation is per-formed with a separate hot channel calculation, can be artificially conservative. In the investigated cases, no dramatic minimum CPR effect coming from the 3D calculation is apparent. Some cases show some decrease in the transient change of minimum CPR with the 3D calculation, which confirms the general thinking that the 1D calculation is conservative. On the other hand, the observed effect on neutron flux behaviour is quite large. In a slower transient the 3D effect might be stronger. The second part of the report is a summary of a related seminar that was held on the 3D analysis methods. The seminar was sponsored by the Reactor Safety part (NKS-R) of the Nordic Nuclear Safety Research Programme (NKS). (au)

  15. 3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model

    Directory of Open Access Journals (Sweden)

    Zaheer Ul-Haq

    2016-04-01

    Full Text Available Urease enzyme (EC 3.5.1.5 has been determined as a virulence factor in pathogenic microorganisms that are accountable for the development of different diseases in humans and animals. In continuance of our earlier study on the helicobacter pylori urease inhibition by barbituric acid derivatives, 3D-QSAR (three dimensional quantitative structural activity relationship advance studies were performed by Comparative Molecular Field Analysis (CoMFA and Comparative Molecular Similarity Indices Analysis (CoMSIA methods. Different partial charges were calculated to examine their consequences on the predictive ability of the developed models. The finest developed model for CoMFA and CoMSIA were achieved by using MMFF94 charges. The developed CoMFA model gives significant results with cross-validation (q2 value of 0.597 and correlation coefficients (r2 of 0.897. Moreover, five different fields i.e., steric, electrostatic, and hydrophobic, H-bond acceptor and H-bond donors were used to produce a CoMSIA model, with q2 and r2 of 0.602 and 0.98, respectively. The generated models were further validated by using an external test set. Both models display good predictive power with r2pred ≥ 0.8. The analysis of obtained CoMFA and CoMSIA contour maps provided detailed insight for the promising modification of the barbituric acid derivatives with an enhanced biological activity.

  16. Alignment independent 3D-QSAR, quantum calculations and molecular docking of Mer specific tyrosine kinase inhibitors as anticancer drugs

    Directory of Open Access Journals (Sweden)

    Fereshteh Shiri

    2016-03-01

    Full Text Available Mer receptor tyrosine kinase is a promising novel cancer therapeutic target in many human cancers, because abnormal activation of Mer has been implicated in survival signaling and chemoresistance. 3D-QSAR analyses based on alignment independent descriptors were performed on a series of 81 Mer specific tyrosine kinase inhibitors. The fractional factorial design (FFD and the enhanced replacement method (ERM were applied and tested as variable selection algorithms for the selection of optimal subsets of molecular descriptors from a much greater pool of such regression variables. The data set was split into 65 molecules as the training set and 16 compounds as the test set. All descriptors were generated by using the GRid INdependent descriptors (GRIND approach. After variable selection, GRIND were correlated with activity values (pIC50 by PLS regression. Of the two applied variable selection methods, ERM had a noticeable improvement on the statistical parameters of PLS model, and yielded a q2 value of 0.77, an rpred2 of 0.94, and a low RMSEP value of 0.25. The GRIND information contents influencing the affinity on Mer specific tyrosine kinase were also confirmed by docking studies. In a quantum calculation study, the energy difference between HOMO and LUMO (gap implied the high interaction of the most active molecule in the active site of the protein. In addition, the molecular electrostatic potential energy at DFT level confirmed results obtained from the molecular docking. The identified key features obtained from the molecular modeling, enabled us to design novel kinase inhibitors.

  17. SURVEY AND ANALYSIS OF 3D STEGANOGRAPHY

    Directory of Open Access Journals (Sweden)

    K .LAKSHMI

    2011-01-01

    Full Text Available Steganography is the science that involves communicating secret data in an appropriate multimedia carrier, eg., images, audio, and video files. The remarkable growth in computational power, increase in current security approaches and techniques are often used together to ensures security of the secret message. Steganography’s ultimate objectives, which are capacity and invisibility, are the main factors that separate it from related techniques. In this paper we focus on 3D models of steganography and conclude with some review analysis of high capacity data hiding and low-distortion 3D models.

  18. The Three Dimensional Quantitative Structure Activity Relationships (3D-QSAR and Docking Studies of Curcumin Derivatives as Androgen Receptor Antagonists

    Directory of Open Access Journals (Sweden)

    Jing Yang

    2012-05-01

    Full Text Available Androgen receptor antagonists have been proved to be effective anti-prostate cancer agents. 3D-QSAR and Molecular docking methods were performed on curcumin derivatives as androgen receptor antagonists. The bioactive conformation was explored by docking the potent compound 29 into the binding site of AR. The constructed Comparative Molecular Field Analysis (CoMFA and Comparative Similarity Indices Analysis (CoMSIA models produced statistically significant results with the cross-validated correlation coefficients q2 of 0.658 and 0.567, non-cross-validated correlation coefficients r2 of 0.988 and 0.978, and predicted correction coefficients r2pred of 0.715 and 0.793, respectively. These results ensure the CoMFA and CoMSIA models as a tool to guide the design of novel potent AR antagonists. A set of 30 new analogs were proposed by utilizing the results revealed in the present study, and were predicted with potential activities in the developed models.

  19. Synthesis, antitumor evaluation and 3D-QSAR studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.

    Science.gov (United States)

    Xu, Feng; Yang, Zhen-Zhen; Ke, Zhong-Lu; Xi, Li-Min; Yan, Qi-Dong; Yang, Wei-Qiang; Zhu, Li-Qing; Lin, Fei-Lei; Lv, Wei-Ke; Wu, Han-Gui; Wang, John; Li, Hai-Bo

    2016-10-01

    A series of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives have been synthesized and their structures were confirmed by single-crystal X-ray diffraction. Compared to some reported structures of 1,6-dihydro-1,2,4,5-tetrazine, these compounds can't be considered as having homoaromaticity. Their antiproliferative activities were evaluated against MCF-7, Bewo and HL-60 cells in vitro. Two compounds were highly effective against MCF-7, Bewo and HL-60 cells with IC50 values in 0.63-13.12μM. Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out on 51 [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives with antiproliferative activity against MCF-7 cell. Models with good predictive abilities were generated with the cross validated q(2) values for CoMFA and CoMSIA being 0.716 and 0.723, respectively. Conventional r(2) values were 0.985 and 0.976, respectively. The results provide the tool for guiding the design and synthesis of novel and more potent tetrazine derivatives. PMID:27597251

  20. 3D-QSAR and docking studies of estrogen compounds based on estrogen receptor β

    Institute of Scientific and Technical Information of China (English)

    YANG XuShu; WANG XiaoDong; LUO Si; JI Li; QIN Liang; LI Rong; SUN Cheng; WANG LianSheng

    2009-01-01

    Close attention has been paid to estrogen compounds because these chemicals may pose a serious threat to the health of humans and wildlife.Estrogen receptor (ER) exists as two subtypes,ERo and ERβ.The difference in amino acids sequence of the binding sites of ERo and ERβ might lead to a result that some synthetic estrogens and naturally occurring steroidal ligands have different relative affinities and binding modes for ERa and ERβ.In this investigation,comparative molecular similarity indices analysis (CoMSIA) was performed on 50 estrogen compounds binding ERβ to find out the structural relationship with the activities.We also compared two alignment schemes employed in CoMSIA analysis,namely,atom-fit and receptor-based alignment,with respect to the predictive capability of their respective models for structurally diverse data sets.The model with the significant correlation and the best predictive power (R2=0.961,q2LOO=0.671,Rp2red=0.722) was achieved.The CoMSIA and docking results revealed the structural features related to an activity and provided an insight into molecular mechanisms of estrogenic activities for estrogen compounds.

  1. 3D-QSAR and docking studies of estrogen compounds based on estrogen receptor β

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Close attention has been paid to estrogen compounds because these chemicals may pose a serious threat to the health of humans and wildlife. Estrogen receptor (ER) exists as two subtypes, ERα and ERβ. The difference in amino acids sequence of the binding sites of ERα and ERβ might lead to a result that some synthetic estrogens and naturally occurring steroidal ligands have different relative affinities and binding modes for ERα and ERβ. In this investigation, comparative molecular similarity indices analysis (CoMSIA) was performed on 50 estrogen compounds binding ERβ to find out the structural relationship with the activities. We also compared two alignment schemes employed in CoMSIA analy-sis, namely, atom-fit and receptor-based alignment, with respect to the predictive capability of their respective models for structurally diverse data sets. The model with the significant correlation and the best predictive power (R2=0.961, qL 2OO=0.671, RP 2red=0.722) was achieved. The CoMSIA and docking results revealed the structural features related to an activity and provided an insight into molecular mechanisms of estrogenic activities for estrogen compounds.

  2. A combination of pharmacophore modeling, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on PDE4 enzyme inhibitors.

    Science.gov (United States)

    Tripuraneni, Naga Srinivas; Azam, Mohammed Afzal

    2016-11-01

    Phosphodiesterases 4 enzyme is an attractive target for the design of anti-inflammatory and bronchodilator agents. In the present study, pharmacophore and atom-based 3D-QSAR studies were carried out for pyrazolopyridine and quinoline derivatives using Schrödinger suite 2014-3. A four-point pharmacophore model was developed using 74 molecules having pIC50 ranging from 10.1 to 4.5. The best four feature model consists of one hydrogen bond acceptor, two aromatic rings, and one hydrophobic group. The pharmacophore hypothesis yielded a statistically significant 3D-QSAR model, with a high correlation coefficient (R(2 )= .9949), cross validation coefficient (Q(2 )= .7291), and Pearson-r (.9107) at six component partial least square factor. The external validation indicated that our QSAR model possessed high predictive power with R(2) value of .88. The generated model was further validated by enrichment studies using the decoy test. Molecular docking, free energy calculation, and molecular dynamics (MD) simulation studies have been performed to explore the putative binding modes of these ligands. A 10-ns MD simulation confirmed the docking results of both stability of the 1XMU-ligand complex and the presumed active conformation. Outcomes of the present study provide insight in designing novel molecules with better PDE4 inhibitory activity.

  3. The discovery of a novel and selective inhibitor of PTP1B over TCPTP: 3D QSAR pharmacophore modeling, virtual screening, synthesis, and biological evaluation.

    Science.gov (United States)

    Ma, Ying; Jin, Yuan-Yuan; Wang, Ye-Liu; Wang, Run-Ling; Lu, Xin-Hua; Kong, De-Xin; Xu, Wei-Ren

    2014-06-01

    Given the special role of insulin and leptin signaling in various biological responses, protein-tyrosine phosphatase-1B (PTP1B) was regarded as a novel therapeutic target for treating type 2 diabetes and obesity. However, owing to the highly conserved (sequence identity of about 74%) in active pocket, targeting PTP1B for drug discovery is a great challenge. In this study, we employed the software package Discovery Studio to develop 3D QSAR pharmacophore models for PTP1B and TCPTP inhibitors. It was further validated by three methods (cost analysis, test set prediction, and Fisher's test) to show that the models can be used to predict the biological activities of compounds without costly and time-consuming synthesis. The criteria for virtual screening were also validated by testing the selective PTP1B inhibitors. Virtual screening experiments and subsequent in vitro evaluation of promising hits revealed a novel and selective inhibitor of PTP1B over TCPTP. After that, a most likely binding mode was proposed. Thus, the findings reported here may provide a new strategy in discovering selective PTP1B inhibitors.

  4. A combined pharmacophore modeling, 3D-QSAR and molecular docking study of substituted bicyclo-[3.3.0]oct-2-enes as liver receptor homolog-1 (LRH-1) agonists

    Science.gov (United States)

    Lalit, Manisha; Gangwal, Rahul P.; Dhoke, Gaurao V.; Damre, Mangesh V.; Khandelwal, Kanchan; Sangamwar, Abhay T.

    2013-10-01

    A combined pharmacophore modelling, 3D-QSAR and molecular docking approach was employed to reveal structural and chemical features essential for the development of small molecules as LRH-1 agonists. The best HypoGen pharmacophore hypothesis (Hypo1) consists of one hydrogen-bond donor (HBD), two general hydrophobic (H), one hydrophobic aromatic (HYAr) and one hydrophobic aliphatic (HYA) feature. It has exhibited high correlation coefficient of 0.927, cost difference of 85.178 bit and low RMS value of 1.411. This pharmacophore hypothesis was cross-validated using test set, decoy set and Cat-Scramble methodology. Subsequently, validated pharmacophore hypothesis was used in the screening of small chemical databases. Further, 3D-QSAR models were developed based on the alignment obtained using substructure alignment. The best CoMFA and CoMSIA model has exhibited excellent rncv2 values of 0.991 and 0.987, and rcv2 values of 0.767 and 0.703, respectively. CoMFA predicted rpred2 of 0.87 and CoMSIA predicted rpred2 of 0.78 showed that the predicted values were in good agreement with the experimental values. Molecular docking analysis reveals that π-π interaction with His390 and hydrogen bond interaction with His390/Arg393 is essential for LRH-1 agonistic activity. The results from pharmacophore modelling, 3D-QSAR and molecular docking are complementary to each other and could serve as a powerful tool for the discovery of potent small molecules as LRH-1 agonists.

  5. 3D-QSAR and molecular docking studies on designing inhibitors of the hepatitis C virus NS5B polymerase

    Science.gov (United States)

    Li, Wenlian; Si, Hongzong; Li, Yang; Ge, Cuizhu; Song, Fucheng; Ma, Xiuting; Duan, Yunbo; Zhai, Honglin

    2016-08-01

    Viral hepatitis C infection is one of the main causes of the hepatitis after blood transfusion and hepatitis C virus (HCV) infection is a global health threat. The HCV NS5B polymerase, an RNA dependent RNA polymerase (RdRp) and an essential role in the replication of the virus, has no functional equivalent in mammalian cells. So the research and development of efficient NS5B polymerase inhibitors provides a great strategy for antiviral therapy against HCV. A combined three-dimensional quantitative structure-activity relationship (QSAR) modeling was accomplished to profoundly understand the structure-activity correlation of a train of indole-based inhibitors of the HCV NS5B polymerase to against HCV. A comparative molecular similarity indices analysis (COMSIA) model as the foundation of the maximum common substructure alignment was developed. The optimum model exhibited statistically significant results: the cross-validated correlation coefficient q2 was 0.627 and non-cross-validated r2 value was 0.943. In addition, the results of internal validations of bootstrapping and Y-randomization confirmed the rationality and good predictive ability of the model, as well as external validation (the external predictive correlation coefficient rext2 = 0.629). The information obtained from the COMSIA contour maps enables the interpretation of their structure-activity relationship. Furthermore, the molecular docking study of the compounds for 3TYV as the protein target revealed important interactions between active compounds and amino acids, and several new potential inhibitors with higher activity predicted were designed basis on our analyses and supported by the simulation of molecular docking. Meanwhile, the OSIRIS Property Explorer was introduced to help select more satisfactory compounds. The satisfactory results from this study may lay a reliable theoretical base for drug development of hepatitis C virus NS5B polymerase inhibitors.

  6. Um novo modelo para os sítios de interação dos antagonistas H2, baseado na caracterização química dos sítios primário e secundário por QSAR- 3D

    Directory of Open Access Journals (Sweden)

    Fabiano Ronaldo Lepesqueur

    2003-01-01

    Full Text Available A new model for the H2 antagonists binding site is postulated based on adsorption coefficient values of sixteen antagonists, in the affinities constants of the primary and secondary binding sites, and in the chemical characterization of these sites by 3D-QSAR. All study compounds are in the extended conformation and deprotonated form. The lateral validation of the QSARs, CoMFA analysis, affinity constants and chemical similarity data suggest that the antagonists block the proton pump in the H2 receptor interacting with two tyrosines - one in the helix 5, and other in the helix 6.

  7. QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors

    OpenAIRE

    Shaohui Cai; Jiaolin Bao; Guoji Li; Haibin Luo; Sichao Huang; Jun Xu; Yuqiang Wang

    2010-01-01

    Andrographolide derivatives were shown to inhibit α-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA) method, and a quantitative structure-activity relationship (QSAR) was established by 2D and 3D QSAR methods. The cross-validation r 2 (0.731) and standard error (0.225) illustrated that the 2D-QSAR model was able to identify the i...

  8. 3D analysis of craniofacial growth and tooth eruption

    DEFF Research Database (Denmark)

    Kreiborg, Sven

    The 9th International Congress on Cleft Palate and Related Craniofacial Anomalies, 3D analysis, craniofacial growth, tooth eruption......The 9th International Congress on Cleft Palate and Related Craniofacial Anomalies, 3D analysis, craniofacial growth, tooth eruption...

  9. In Silico Exploration of 1,7-Diazacarbazole Analogs as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Xiaodong Gao

    2016-05-01

    Full Text Available Checkpoint kinase 1 (Chk1 is an important serine/threonine kinase with a self-protection function. The combination of Chk1 inhibitors and anti-cancer drugs can enhance the selectivity of tumor therapy. In this work, a set of 1,7-diazacarbazole analogs were identified as potent Chk1 inhibitors through a series of computer-aided drug design processes, including three-dimensional quantitative structure–activity relationship (3D-QSAR modeling, molecular docking, and molecular dynamics simulations. The optimal QSAR models showed significant cross-validated correlation q2 values (0.531, 0.726, fitted correlation r2 coefficients (higher than 0.90, and standard error of prediction (less than 0.250. These results suggested that the developed models possess good predictive ability. Moreover, molecular docking and molecular dynamics simulations were applied to highlight the important interactions between the ligand and the Chk1 receptor protein. This study shows that hydrogen bonding and electrostatic forces are key interactions that confer bioactivity.

  10. Synthesis, biological evaluation and 3D-QSAR studies of novel 4,5-dihydro-1H-pyrazole niacinamide derivatives as BRAF inhibitors.

    Science.gov (United States)

    Li, Cui-Yun; Li, Qing-Shan; Yan, Li; Sun, Xiao-Guang; Wei, Ran; Gong, Hai-Bin; Zhu, Hai-Liang

    2012-06-15

    A series of novel 4,5-dihydropyrazole derivatives containing niacinamide moiety as potential V600E mutant BRAF kinase (BRAF(V600E)) inhibitors were designed and synthesized. Results of the bioassays against BRAF(V600E) and WM266.4 human melanoma cell line showed several compounds to be endowed potent activities with IC(50) and GI(50) value in low micromolar range, among which compound 27e, (5-(4-Chlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)6-methylpyridin-3-yl methanone (IC(50)=0.20 μM, GI(50)=0.89 μM) was bearing the best bioactivity comparable with the positive control Sorafenib. Docking simulation was performed to determine the probable binding model and 3D-QSAR model was built to provide more pharmacophore understanding that could use to design new agents with more potent BRAF(V600E) inhibitory activity.

  11. 3D face analysis for demographic biometrics

    Energy Technology Data Exchange (ETDEWEB)

    Tokola, Ryan A [ORNL; Mikkilineni, Aravind K [ORNL; Boehnen, Chris Bensing [ORNL

    2015-01-01

    Despite being increasingly easy to acquire, 3D data is rarely used for face-based biometrics applications beyond identification. Recent work in image-based demographic biometrics has enjoyed much success, but these approaches suffer from the well-known limitations of 2D representations, particularly variations in illumination, texture, and pose, as well as a fundamental inability to describe 3D shape. This paper shows that simple 3D shape features in a face-based coordinate system are capable of representing many biometric attributes without problem-specific models or specialized domain knowledge. The same feature vector achieves impressive results for problems as diverse as age estimation, gender classification, and race classification.

  12. Multifractal modelling and 3D lacunarity analysis

    Energy Technology Data Exchange (ETDEWEB)

    Hanen, Akkari, E-mail: bettaieb.hanen@topnet.t [Laboratoire de biophysique, TIM, Faculte de Medecine (Tunisia); Imen, Bhouri, E-mail: bhouri_imen@yahoo.f [Unite de recherche ondelettes et multifractals, Faculte des sciences (Tunisia); Asma, Ben Abdallah, E-mail: asma.babdallah@cristal.rnu.t [Laboratoire de biophysique, TIM, Faculte de Medecine (Tunisia); Patrick, Dubois, E-mail: pdubois@chru-lille.f [INSERM, U 703, Lille (France); Hedi, Bedoui Mohamed, E-mail: medhedi.bedoui@fmm.rnu.t [Laboratoire de biophysique, TIM, Faculte de Medecine (Tunisia)

    2009-09-28

    This study presents a comparative evaluation of lacunarity of 3D grey level models with different types of inhomogeneity. A new method based on the 'Relative Differential Box Counting' was developed to estimate the lacunarity features of grey level volumes. To validate our method, we generated a set of 3D grey level multifractal models with random, anisotropic and hierarchical properties. Our method gives a lacunarity measurement correlated with the theoretical one and allows a better model classification compared with a classical approach.

  13. Docking and 3D-QSAR (quantitative structure activity relationship) studies of flavones, the potent inhibitors of p-glycoprotein targeting the nucleotide binding domain.

    Science.gov (United States)

    Kothandan, Gugan; Gadhe, Changdev G; Madhavan, Thirumurthy; Choi, Cheol Hee; Cho, Seung Joo

    2011-09-01

    In order to explore the interactions between flavones and P-gp, in silico methodologies such as docking and 3D-QSAR were performed. CoMFA and CoMSIA analyses were done using ligand based and receptor guided alignment schemes. Validation statistics include leave-one-out cross-validated R(2) (q(2)), internal prediction parameter by progressive scrambling (Q(*2)), external prediction with test set. They show that models derived from this study are quite robust. Ligand based CoMFA (q(2) = 0.747, Q(*2) = 0.639, r(pred)(2)=0.802) and CoMSIA model (q(2) = 0.810, Q(*2) = 0.676, r(pred)(2)=0.785) were developed using atom by atom matching. Receptor guided CoMFA (q(2) = 0.712, Q(*2) = 0.497, r(pred)(2) = 0.841) and for CoMSIA (q(2) = 0.805, Q(*2) = 0.589, r(pred)(2) = 0.937) models were developed by docking of highly active flavone into the proposed NBD (nucleotide binding domain) of P-gp. The 3D-QSAR models generated here predicted that hydrophobic and steric parameters are important for activity toward P-gp. Our studies indicate the important amino acid in NBD crucial for binding in accordance with the previous results. This site forms a hydrophobic site. Since flavonoids have potential without toxicity, we propose to inspect this hydrophobic site including Asn1043 and Asp1049 should be considered for future inhibitor design. PMID:21723648

  14. QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors

    Directory of Open Access Journals (Sweden)

    Shaohui Cai

    2010-03-01

    Full Text Available Andrographolide derivatives were shown to inhibit α-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA method, and a quantitative structure-activity relationship (QSAR was established by 2D and 3D QSAR methods. The cross-validation r2 (0.731 and standard error (0.225 illustrated that the 2D-QSAR model was able to identify the important molecular fragments and the cross-validation r2 (0.794 and standard error (0.127 demonstrated that the 3D-QSAR model was capable of exploring the spatial distribution of important fragments. The obtained results suggested that proposed combination of 2D and 3D QSAR models could be useful in predicting the α-glucosidase inhibiting activity of andrographolide derivatives.

  15. 3D motion analysis via energy minimization

    Energy Technology Data Exchange (ETDEWEB)

    Wedel, Andreas

    2009-10-16

    This work deals with 3D motion analysis from stereo image sequences for driver assistance systems. It consists of two parts: the estimation of motion from the image data and the segmentation of moving objects in the input images. The content can be summarized with the technical term machine visual kinesthesia, the sensation or perception and cognition of motion. In the first three chapters, the importance of motion information is discussed for driver assistance systems, for machine vision in general, and for the estimation of ego motion. The next two chapters delineate on motion perception, analyzing the apparent movement of pixels in image sequences for both a monocular and binocular camera setup. Then, the obtained motion information is used to segment moving objects in the input video. Thus, one can clearly identify the thread from analyzing the input images to describing the input images by means of stationary and moving objects. Finally, I present possibilities for future applications based on the contents of this thesis. Previous work in each case is presented in the respective chapters. Although the overarching issue of motion estimation from image sequences is related to practice, there is nothing as practical as a good theory (Kurt Lewin). Several problems in computer vision are formulated as intricate energy minimization problems. In this thesis, motion analysis in image sequences is thoroughly investigated, showing that splitting an original complex problem into simplified sub-problems yields improved accuracy, increased robustness, and a clear and accessible approach to state-of-the-art motion estimation techniques. In Chapter 4, optical flow is considered. Optical flow is commonly estimated by minimizing the combined energy, consisting of a data term and a smoothness term. These two parts are decoupled, yielding a novel and iterative approach to optical flow. The derived Refinement Optical Flow framework is a clear and straight-forward approach to

  16. Reconstruction and analysis of shapes from 3D scans

    NARCIS (Netherlands)

    ter Haar, F.B.

    2009-01-01

    In this thesis we use 3D laser range scans for the acquisition, reconstruction, and analysis of 3D shapes. 3D laser range scanning has proven to be a fast and effective way to capture the surface of an object in a computer. Thousands of depth measurements represent a part of the surface geometry as

  17. Preprint Big City 3D Visual Analysis

    OpenAIRE

    Lv, Zhihan; Li, Xiaoming; Zhang, Baoyun; Wang, Weixi; Feng, Shengzhong; Hu, Jinxing

    2015-01-01

    This is the preprint version of our paper on EUROGRAPHICS 2015. A big city visual analysis platform based on Web Virtual Reality Geographical Information System (WEBVRGIS) is presented. Extensive model editing functions and spatial analysis functions are available, including terrain analysis, spatial analysis, sunlight analysis, traffic analysis, population analysis and community analysis.

  18. 3D-QSAR and molecular docking study of LRRK2 kinase inhibitors by CoMFA and CoMSIA methods.

    Science.gov (United States)

    Pourbasheer, E; Aalizadeh, R

    2016-05-01

    Three-dimensional quantitative structure-activity relationship (3D-QSAR) modelling was conducted on a series of leucine-rich repeat kinase 2 (LRRK2) antagonists using CoMFA and CoMSIA methods. The data set, which consisted of 37 molecules, was divided into training and test subsets by using a hierarchical clustering method. Both CoMFA and CoMSIA models were derived using a training set on the basis of the common substructure-based alignment. The optimum PLS model built by CoMFA and CoMSIA provided satisfactory statistical results (q(2) = 0.589 and r(2) = 0.927 and q(2) = 0.473 and r(2) = 0.802, respectively). The external predictive ability of the models was evaluated by using seven compounds. Moreover, an external evaluation set with known experimental data was used to evaluate the external predictive ability of the porposed models. The statistical parameters indicated that CoMFA (after region focusing) has high predictive ability in comparison with standard CoMFA and CoMSIA models. Molecular docking was also performed on the most active compound to investigate the existence of interactions between the most active inhibitor and the LRRK2 receptor. Based on the obtained results and CoMFA contour maps, some features were introduced to provide useful insights for designing novel and potent LRRK2 inhibitors. PMID:27228480

  19. Treating chemical diversity in QSAR analysis: modeling diverse HIV-1 integrase inhibitors using 4D fingerprints.

    Science.gov (United States)

    Iyer, Manisha; Hopfinger, A J

    2007-01-01

    A set of 213 compounds across 12 structurally diverse classes of HIV-1 integrase inhibitors was used to develop and evaluate a combined clustering and QSAR modeling methodology to construct significant, reliable, and robust models for structurally diverse data sets. The trial-descriptor pool for both clustering- and QSAR-model building consisted of 4D fingerprints and classic QSAR descriptors. Clustering was carried out using a combination of the partitioning around medoids method and divisive hierarchical clustering. QSAR models were constructed for members of each cluster by linear-regression fitting and model optimization using the genetic function approximation. The 12 structurally diverse classes of integrase inhbitors were partitioned into five clusters from which corresponding QSAR models, overwhelmingly composed of 4D fingerprint descriptors, were constructed. Analysis of the five QSAR models suggests that three models correspond to structurally diverse inhibitors that likely bind at a common site on integrase characterized by a common inhibitor hydrogen-bond donor, but involving somewhat different alignments and/or poses for the inhibitors of each of the three clusters. The particular alignments for the inhibitors of each of the three QSAR models involve specific distributions of nonpolar groups over the inhibitors. The two other clusters, one for coumarins and the other for depsides and depsidones, lead to QSAR models with less-defined pharmacophores, likely representing an inhibitor binding to a site(s) different from that of the other nine classes of inhibitors. Overall, the clustering and QSAR methodology employed in this study suggests that it can meaningfully partition structurally diverse compounds expressing a common endpoint in such a manner that leads to statistically significant and pharmacologically insightful composite QSAR models. PMID:17661457

  20. 3-D QSAR CoMFA study of nitrogen mustards possessing new chemical entities as possible anticancer agents

    Directory of Open Access Journals (Sweden)

    Anand R

    2006-01-01

    Full Text Available This present work is an investigation of anticancer activities of the nitrogen mustards possessing quinazolinone, benzimidazole, benzoxazole, and benzothiazole nuclei by the three-dimensional Quantitative Structure Activity paradigm, Comparative Molecular Field Analysis. A total of 39 compounds were modelled in SYBYL 6.7 (Tripos, USA. The molecules were aligned by root-mean-square fit of atoms and field fit of the steric and electrostatic molecular fields and the resulting databases analysed by partial least squares analysis with cross-validation, leave-one-out and no validation to extract the optimum number of components. The analysis was then repeated with bootstrapping to give the final Quantitative Structure Activity Relationship models. Eight compounds, which were kept separately as test set, were used to test the predictive ability of the Comparative Molecular Field Analysis models. Out of the two models generated, one was found to be useful. The predicted activities of the test set were in good agreement with experimentally determined values.

  1. 3D surface analysis and classification in neuroimaging segmentation.

    Science.gov (United States)

    Zagar, Martin; Mlinarić, Hrvoje; Knezović, Josip

    2011-06-01

    This work emphasizes new algorithms for 3D edge and corner detection used in surface extraction and new concept of image segmentation in neuroimaging based on multidimensional shape analysis and classification. We propose using of NifTI standard for describing input data which enables interoperability and enhancement of existing computing tools used widely in neuroimaging research. In methods section we present our newly developed algorithm for 3D edge and corner detection, together with the algorithm for estimating local 3D shape. Surface of estimated shape is analyzed and segmented according to kernel shapes. PMID:21755723

  2. Generalized Method of Variational Analysis for 3-D Flow

    Institute of Scientific and Technical Information of China (English)

    兰伟仁; 黄思训; 项杰

    2004-01-01

    The generalized method of variational analysis (GMVA) suggested for 2-D wind observations by Huang et al. is extended to 3-D cases. Just as in 2-D cases, the regularization idea is applied. But due to the complexity of the 3-D cases, the vertical vorticity is taken as a stable functional. The results indicate that wind observations can be both variationally optimized and filtered. The efficiency of GMVA is also checked in a numerical test. Finally, 3-D wind observations with random disturbances are manipulated by GMVA after being filtered.

  3. 3D Surface Analysis and Classification in Neuroimaging Segmentation

    OpenAIRE

    Žagar, Martin; Mlinarić, Hrvoje; Knezović, Josip

    2011-01-01

    This work emphasizes new algorithms for 3D edge and corner detection used in surface extraction and new concept of image segmentation in neuroimaging based on multidimensional shape analysis and classification. We propose using of NifTI standard for describing input data which enables interoperability and enhancement of existing computing tools used widely in neuroimaging research. In methods section we present our newly developed algorithm for 3D edge and corner detection, togeth...

  4. P38促细胞分裂蛋白酶活性抑制剂的分子对接及3D-QSAR研究%Docking and 3D-QSAR study on p38α MAP kinase inhibitors

    Institute of Scientific and Technical Information of China (English)

    沈勇; 王源丰; 吴景恒; 肖利民

    2012-01-01

    运用分子对接方法研究了26个以嘧啶基咪唑环为基底的一系列同源化合物与p38促细胞分裂蛋白酶晶体结构的结合模式.采用比较分子力场分析法(CoMFA)对选取的对接优势构象进行三维定量构效关系(3D-QSAR)研究.建立了3D-QSAR的CoMFA模型,其非交叉验证系数r2为0.986,交叉验证相关系数q2为0.755,外部验证的标准偏差(SD)为0.13,表明该模型合理、可信,并具有良好的预测能力.有趣的是, 配体与活性周围氨基酸残基4个距离之和与其活性之间具有良好的线性关系(R2=0.752),揭示了配体分子大小及与氨基酸残基结合的紧密程度对化合物的抑制活性起着主要的作用.最后,根据研究总结的规律设计了4个具有潜在高活性的嘧啶基咪唑衍生物.研究结果可为实验工作者合成新药提供理论有意义的理论参考.%A series of 26 pyridinylimidazole derivatives were docked to the X-ray structure of p38α MAP kinase,and their best docking conformations were analyzed by three-dimensional quantitative structure-activity relationship (3D-QSAR) studies.A robust 3D-QSAR model with high correlation coefficient (r2=0.986) and cross-validation coefficient (q2=0.755) has been established by comparative molecular field analysis (CoMFA).An external validation by the compounds with high activities shows the standard deviation (SD) between experimental and predicted pIC50 values is 0.13.Docking results show that different binding modes of pyridinylimidazole derivatives have a great impact on the inhibitory activity of inhibitors.Interestingly,the summation of the four distances measuring the interaction between the ligands and the protein show a good linear relation (R2 =0.752) with the inhibitory activity of the compounds.Finally,four new pyridinylimidazole derivatives with potent high p38α MAP kinase inhibitory activity have been theoretically designed.

  5. Performance Analysis of a 3D Ionosphere Tomographic Model

    Institute of Scientific and Technical Information of China (English)

    Liu Zhi-zhao; Gao Yang

    2003-01-01

    A 3D high precision ionospheric model is developed based on tomography technique. This tomographic model employs GPS data observed by an operational network of dual-frequency GPS receivers. The methodology of developing a 3D ionospheric tomography model is briefly summarized. However emphasis is put on the analysis and evaluation of the accuracy variation of 3D ionosphere modeling with respect to the change of GPS data cutoff angle.Three typical cutoff angle values (15°, 20° and 25°) are tested. For each testing cutoff angle, the performances of the3D ionospheric model constructed using tomography technique are assessed by calibrating the model predicted ionospheric TEC with the GPS measured TEC and by employing the model predicted TEC to a practical GPS positioning application single point positioning (SPP).Test results indicate the 3D model predicted VTEC has about 0.4 TECU improvement in accuracy when cutoff angle rises from 15° to 20°. However, no apparent improvement is found from 20° to 25°. The model's improvement is also validated by the better SPP accuracy of 3D model than its counterpart-dual frequency model in the 20° and 25° cases.

  6. 3D object-oriented image analysis in 3D geophysical modelling

    DEFF Research Database (Denmark)

    Fadel, I.; van der Meijde, M.; Kerle, N.;

    2015-01-01

    Non-uniqueness of satellite gravity interpretation has traditionally been reduced by using a priori information from seismic tomography models. This reduction in the non-uniqueness has been based on velocity-density conversion formulas or user interpretation of the 3D subsurface structures (objects......) approach was implemented to extract the 3D subsurface structures from geophysical data. The approach was applied on a 3D shear wave seismic tomography model of the central part of the East African Rift System. Subsequently, the extracted 3D objects from the tomography model were reconstructed in the 3D...... interactive modelling environment IGMAS+, and their density contrast values were calculated using an object-based inversion technique to calculate the forward signal of the objects and compare it with the measured satellite gravity. Thus, a new object-based approach was implemented to interpret and extract...

  7. A spherical harmonics intensity model for 3D segmentation and 3D shape analysis of heterochromatin foci.

    Science.gov (United States)

    Eck, Simon; Wörz, Stefan; Müller-Ott, Katharina; Hahn, Matthias; Biesdorf, Andreas; Schotta, Gunnar; Rippe, Karsten; Rohr, Karl

    2016-08-01

    The genome is partitioned into regions of euchromatin and heterochromatin. The organization of heterochromatin is important for the regulation of cellular processes such as chromosome segregation and gene silencing, and their misregulation is linked to cancer and other diseases. We present a model-based approach for automatic 3D segmentation and 3D shape analysis of heterochromatin foci from 3D confocal light microscopy images. Our approach employs a novel 3D intensity model based on spherical harmonics, which analytically describes the shape and intensities of the foci. The model parameters are determined by fitting the model to the image intensities using least-squares minimization. To characterize the 3D shape of the foci, we exploit the computed spherical harmonics coefficients and determine a shape descriptor. We applied our approach to 3D synthetic image data as well as real 3D static and real 3D time-lapse microscopy images, and compared the performance with that of previous approaches. It turned out that our approach yields accurate 3D segmentation results and performs better than previous approaches. We also show that our approach can be used for quantifying 3D shape differences of heterochromatin foci. PMID:27037463

  8. 3D Regression Heat Map Analysis of Population Study Data.

    Science.gov (United States)

    Klemm, Paul; Lawonn, Kai; Glaßer, Sylvia; Niemann, Uli; Hegenscheid, Katrin; Völzke, Henry; Preim, Bernhard

    2016-01-01

    Epidemiological studies comprise heterogeneous data about a subject group to define disease-specific risk factors. These data contain information (features) about a subject's lifestyle, medical status as well as medical image data. Statistical regression analysis is used to evaluate these features and to identify feature combinations indicating a disease (the target feature). We propose an analysis approach of epidemiological data sets by incorporating all features in an exhaustive regression-based analysis. This approach combines all independent features w.r.t. a target feature. It provides a visualization that reveals insights into the data by highlighting relationships. The 3D Regression Heat Map, a novel 3D visual encoding, acts as an overview of the whole data set. It shows all combinations of two to three independent features with a specific target disease. Slicing through the 3D Regression Heat Map allows for the detailed analysis of the underlying relationships. Expert knowledge about disease-specific hypotheses can be included into the analysis by adjusting the regression model formulas. Furthermore, the influences of features can be assessed using a difference view comparing different calculation results. We applied our 3D Regression Heat Map method to a hepatic steatosis data set to reproduce results from a data mining-driven analysis. A qualitative analysis was conducted on a breast density data set. We were able to derive new hypotheses about relations between breast density and breast lesions with breast cancer. With the 3D Regression Heat Map, we present a visual overview of epidemiological data that allows for the first time an interactive regression-based analysis of large feature sets with respect to a disease. PMID:26529689

  9. 3D Regression Heat Map Analysis of Population Study Data.

    Science.gov (United States)

    Klemm, Paul; Lawonn, Kai; Glaßer, Sylvia; Niemann, Uli; Hegenscheid, Katrin; Völzke, Henry; Preim, Bernhard

    2016-01-01

    Epidemiological studies comprise heterogeneous data about a subject group to define disease-specific risk factors. These data contain information (features) about a subject's lifestyle, medical status as well as medical image data. Statistical regression analysis is used to evaluate these features and to identify feature combinations indicating a disease (the target feature). We propose an analysis approach of epidemiological data sets by incorporating all features in an exhaustive regression-based analysis. This approach combines all independent features w.r.t. a target feature. It provides a visualization that reveals insights into the data by highlighting relationships. The 3D Regression Heat Map, a novel 3D visual encoding, acts as an overview of the whole data set. It shows all combinations of two to three independent features with a specific target disease. Slicing through the 3D Regression Heat Map allows for the detailed analysis of the underlying relationships. Expert knowledge about disease-specific hypotheses can be included into the analysis by adjusting the regression model formulas. Furthermore, the influences of features can be assessed using a difference view comparing different calculation results. We applied our 3D Regression Heat Map method to a hepatic steatosis data set to reproduce results from a data mining-driven analysis. A qualitative analysis was conducted on a breast density data set. We were able to derive new hypotheses about relations between breast density and breast lesions with breast cancer. With the 3D Regression Heat Map, we present a visual overview of epidemiological data that allows for the first time an interactive regression-based analysis of large feature sets with respect to a disease.

  10. 3D-Aided-Analysis Tool for Lunar Rover

    Institute of Scientific and Technical Information of China (English)

    ZHANG Peng; LI Guo-peng; REN Xin; LIU Jian-jun; GAO Xing-ye; ZOU Xiao-duan

    2013-01-01

    3D-Aided-Analysis Tool (3DAAT) which is a virtual reality system is built up in this paper. 3DAAT is integrated with kinematics and dynamics model of rover as well as real lunar surface terrain mode. Methods of modeling which are proposed in this paper include constructing lunar surface, constructing 3D model of lander and rover, building up kinematic model of rover body. Photogrammetry technique and the remote sensing information are used to generate the terrain model of lunar surface. According to the implementation result, 3DAAT is an effective assist system for making exploration plan and analyzing the status of rover.

  11. AN ANALYSIS OF 3D FINITE CRACKED BODIES

    Institute of Scientific and Technical Information of China (English)

    Tao Weiming; Guo Yimu; Cao Zhiyuan

    2001-01-01

    The new-type traction boundary integral equations developed by Hu and with no hyper singular integral are applied to analysis of 3D finite cracked bodies. A numerical algorithm for general 3D problems and a semi-analytical one for axisymmetric problems are presented. Some examples of thick plates and cylindrical columns including penny-shaped crack(s), and rectangular plates including an elliptical crack normal to the surface are analyzed. The comparison between present results and those in literature shows the high accuracy and effectiveness of the present method.

  12. Validation of OPERA3D PCMI Analysis Code

    International Nuclear Information System (INIS)

    This report will describe introduction of validation of OPERA3D code, and validation results that are directly related with PCMI phenomena. OPERA3D was developed for the PCMI analysis and validated using the in-pile measurement data. Fuel centerline temperature and clad strain calculation results shows close expectations with measurement data. Moreover, 3D FEM fuel model of OPERA3D shows slight hour glassing behavior of fuel pellet in contact case. Further optimization will be conducted for future application of OPERA3D code. Nuclear power plant consists of many complicated systems, and one of the important objects of all the systems is maintaining nuclear fuel integrity. However, it is inevitable to experience PCMI (Pellet Cladding Mechanical Interaction) phenomena at current operating reactors and next generation reactors for advanced safety and economics as well. To evaluate PCMI behavior, many studies are on-going to develop 3-dimensional fuel performance evaluation codes. Moreover, these codes are essential to set the safety limits for the best estimated PCMI phenomena aimed for high burnup fuel

  13. 3D Network Analysis for Indoor Space Applications

    Science.gov (United States)

    Tsiliakou, E.; Dimopoulou, E.

    2016-10-01

    Indoor space differs from outdoor environments, since it is characterized by a higher level of structural complexity, geometry, as well as topological relations. Indoor space can be considered as the most important component in a building's conceptual modelling, on which applications such as indoor navigation, routing or analysis are performed. Therefore, the conceptual meaning of sub spaces or the activities taking place in physical building boundaries (e.g. walls), require the comprehension of the building's indoor hierarchical structure. The scope of this paper is to perform 3D network analysis in a building's interior and is structured as follows: In Section 1 the definition of indoor space is provided and indoor navigation requirements are analysed. Section 2 describes the processes of indoor space modeling, as well as routing applications. In Section 3, a case study is examined involving a 3D building model generated in CityEngine (exterior shell) and ArcScene (interior parts), in which the use of commercially available software tools (ArcGIS, ESRI), in terms of indoor routing and 3D network analysis, are explored. The fundamentals of performing 3D analysis with the ArcGIS Network Analyst extension were tested. Finally a geoprocessing model was presented, which was specifically designed to be used to interactively find the best route in ArcScene. The paper ends with discussion and concluding remarks on Section 4.

  14. Numerical analysis of 3-D potential flow in centrifugal turbomachines

    Science.gov (United States)

    Daiguji, H.

    1983-09-01

    A numerical method is developed for analysing a three-dimensional steady incompressible potential flow through an impeller in centrifugal turbomachines. The method is the same as the previous method which was developed for the axial flow turbomachines, except for some treatments in the downstream region. In order to clarify the validity and limitation of the method, a comparison with the existing experimental data and numerical results is made for radial flow compressor impellers. The calculated blade surface pressure distributions almost coincide with the quasi-3-D calculation by Krimerman and Adler (1978), but are different partly from the quasi-3-D calculation using one meridional flow analysis. It is suggested from this comparison that the flow through an impeller with high efficiency near the design point can be predicted by this fully 3-D numerical method.

  15. 3-D Experimental Fracture Analysis at High Temperature

    Energy Technology Data Exchange (ETDEWEB)

    John H. Jackson; Albert S. Kobayashi

    2001-09-14

    T*e, which is an elastic-plastic fracture parameter based on incremental theory of plasticity, was determined numerically and experimentally. The T*e integral of a tunneling crack in 2024-T3 aluminum, three point bend specimen was obtained through a hybrid analysis of moire interferometry and 3-D elastic-plastic finite element analysis. The results were verified by the good agreement between the experimentally and numerically determined T*e on the specimen surface.

  16. Skeleton-Sectional Structural Analysis for 3D Printing

    Institute of Scientific and Technical Information of China (English)

    Wen-Peng Xu; Wei Li; Li-Gang Liu

    2016-01-01

    3D printing has become popular and has been widely used in various applications in recent years. More and more home users have motivation to design their own models and then fabricate them using 3D printers. However, the printed objects may have some structural or stress defects as the users may be lack of knowledge on stress analysis on 3D models. In this paper, we present an approach to help users analyze a model’s structural strength while designing its shape. We adopt sectional structural analysis instead of conventional FEM (Finite Element Method) analysis which is computationally expensive. Based on sectional structural analysis, our approach imports skeletons to assist in integrating mesh designing, strength computing and mesh correction well. Skeletons can also guide sections building and load calculation for analysis. For weak regions with high stress over a threshold value in the model from analysis result, our system corrects them by scaling the corresponding bones of skeleton so as to make these regions stiff enough. A number of experiments have demonstrated the applicability and practicability of our approach.

  17. A 3D image analysis tool for SPECT imaging

    Science.gov (United States)

    Kontos, Despina; Wang, Qiang; Megalooikonomou, Vasileios; Maurer, Alan H.; Knight, Linda C.; Kantor, Steve; Fisher, Robert S.; Simonian, Hrair P.; Parkman, Henry P.

    2005-04-01

    We have developed semi-automated and fully-automated tools for the analysis of 3D single-photon emission computed tomography (SPECT) images. The focus is on the efficient boundary delineation of complex 3D structures that enables accurate measurement of their structural and physiologic properties. We employ intensity based thresholding algorithms for interactive and semi-automated analysis. We also explore fuzzy-connectedness concepts for fully automating the segmentation process. We apply the proposed tools to SPECT image data capturing variation of gastric accommodation and emptying. These image analysis tools were developed within the framework of a noninvasive scintigraphic test to measure simultaneously both gastric emptying and gastric volume after ingestion of a solid or a liquid meal. The clinical focus of the particular analysis was to probe associations between gastric accommodation/emptying and functional dyspepsia. Employing the proposed tools, we outline effectively the complex three dimensional gastric boundaries shown in the 3D SPECT images. We also perform accurate volume calculations in order to quantitatively assess the gastric mass variation. This analysis was performed both with the semi-automated and fully-automated tools. The results were validated against manual segmentation performed by a human expert. We believe that the development of an automated segmentation tool for SPECT imaging of the gastric volume variability will allow for other new applications of SPECT imaging where there is a need to evaluate complex organ function or tumor masses.

  18. On applicability of the 3D nodal code DYN3D for the analysis of SFR cores

    International Nuclear Information System (INIS)

    DYN3D is an advanced multi-group nodal diffusion code originally developed for the 3D steady-state and transient analysis of the Light Water Reactor (LWR) systems with square and hexagonal fuel assembly geometries. The main objective of this work is to demonstrate the feasibility of using DYN3D for the modeling of Sodium cooled Fast Reactors (SFRs). In this study a prototypic European Sodium Fast Reactor (ESFR) core is simulated by DYN3D using homogenized multi-group cross sections produced with Monte Carlo (MC) reactor physics code Serpent. The results of the full core DYN3D calculations are in a very good agreement with the reference full core Serpent MC solution. (author)

  19. Three-dimensional quantitative structure activity relationship (QSAR of cytotoxic active 3,5-diaryl-4,5-dihydropyrazole analogs: a comparative molecular field analysis (CoMFA revisited study

    Directory of Open Access Journals (Sweden)

    Hamad Elgazwy Abdel-Sattar S

    2012-05-01

    Full Text Available Abstract In vitro antitumor evaluation of the synthesized 46 compounds of 3,5-diaryl-4,5-dihydropyrazoles against EAC cell lines and 3D QSAR study using pharmacophore and Comparative Molecular Field Analysis (CoMFA methods were described. CoMFA derived QSAR model shows a good conventional squared correlation coefficient r2 and cross validated correlation coefficient r2cv 0.896 and 0.568 respectively. In this analysis steric and electrostatic field contribute to the QSAR equation by 70% and 30% respectively, suggesting that variation in biological activity of the compounds is dominated by differences in steric (van der Waals interactions. To visualize the CoMFA steric and electrostatic field from partial least squares (PLS analysis, contour maps are plotted as percentage contribution to the QSAR equation and are associated with the differences in biological activity. Background Pyrazole derivatives exhibit a wide range of biological properties including promising antitumor activity. Furthermore, Aldol condensation assisted organic synthesis has delivered rapid routes to N-containing heterocycles, including pyrazoles. Combining these features, the use of chalconisation-assisted processes will provide rapid access to a targeted dihydropyrazoles library bearing a hydrazino 3D QSAR study using pharmacophore and Comparative Molecular Field Analysis (CoMFA methods were described for evaluation of antioxidant properties. Results Chalcones promoted 1 of the 2 steps in a rapid, convergent synthesis of a small library of hydrazinyl pyrazole derivatives, all of which exhibited significant antitumor activity against Ehrlich Ascites Carcinoma (EAC human tumor cell line comparable to that of the natural anticancer doxorubicin, as a reference standard during this study. In order to understand the observed pharmacological properties, quantitative structure-activity relationship (3D QSAR study was initiated. Conclusions Chalcones heating provides a rapid and

  20. 3D Guided Wave Motion Analysis on Laminated Composites

    Science.gov (United States)

    Tian, Zhenhua; Leckey, Cara; Yu, Lingyu

    2013-01-01

    Ultrasonic guided waves have proved useful for structural health monitoring (SHM) and nondestructive evaluation (NDE) due to their ability to propagate long distances with less energy loss compared to bulk waves and due to their sensitivity to small defects in the structure. Analysis of actively transmitted ultrasonic signals has long been used to detect and assess damage. However, there remain many challenging tasks for guided wave based SHM due to the complexity involved with propagating guided waves, especially in the case of composite materials. The multimodal nature of the ultrasonic guided waves complicates the related damage analysis. This paper presents results from parallel 3D elastodynamic finite integration technique (EFIT) simulations used to acquire 3D wave motion in the subject laminated carbon fiber reinforced polymer composites. The acquired 3D wave motion is then analyzed by frequency-wavenumber analysis to study the wave propagation and interaction in the composite laminate. The frequency-wavenumber analysis enables the study of individual modes and visualization of mode conversion. Delamination damage has been incorporated into the EFIT model to generate "damaged" data. The potential for damage detection in laminated composites is discussed in the end.

  1. Advanced computational tools for 3-D seismic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Barhen, J.; Glover, C.W.; Protopopescu, V.A. [Oak Ridge National Lab., TN (United States)] [and others

    1996-06-01

    The global objective of this effort is to develop advanced computational tools for 3-D seismic analysis, and test the products using a model dataset developed under the joint aegis of the United States` Society of Exploration Geophysicists (SEG) and the European Association of Exploration Geophysicists (EAEG). The goal is to enhance the value to the oil industry of the SEG/EAEG modeling project, carried out with US Department of Energy (DOE) funding in FY` 93-95. The primary objective of the ORNL Center for Engineering Systems Advanced Research (CESAR) is to spearhead the computational innovations techniques that would enable a revolutionary advance in 3-D seismic analysis. The CESAR effort is carried out in collaboration with world-class domain experts from leading universities, and in close coordination with other national laboratories and oil industry partners.

  2. Error Analysis Of 3d Polygonal Model:A Survey

    Directory of Open Access Journals (Sweden)

    Devendra Singh Rajput

    2012-05-01

    Full Text Available Various applications of computer graphics, (like animation, scientific visualization, and virtual reality involve the manipulation of geometric models. They are generally represented by triangular meshes due to its wide acceptance to process on rendering systems. The need of realism and high visual fidelity and the latest advances on scanning devices has increased complexity and size of triangular meshes. The original 3D model gets modified because of activities like approximation, transmission, processing and storage etc. Mostly the modification occurs due to simplification approaches which primarily use geometric distance metric as their simplification criteria. But it is hard to measure a small distance error accurately whereas other geometric or appearance error (like high curvature, thin region, color, texture, normals and volumetric has greater importance. Hence it is essential to understand the applicability of various parameters to evaluate the quality of 3D model. This paper briefly surveys the various errors analysis techniques, error metrics and tools to assess the quality of 3D mesh models.

  3. Advancements in 3D Structural Analysis of Geothermal Systems

    Energy Technology Data Exchange (ETDEWEB)

    Siler, Drew L [Nevada Bureau of Mines and Geology, University of Nevada, Reno; Faulds, James E [Nevada Bureau of Mines and Geology, University of Nevada, Reno; Mayhew, Brett [Nevada Bureau of Mines and Geology, University of Nevada, Reno; McNamara, David [Department of Geothermal Science, GNS Science, NZ

    2013-06-23

    Robust geothermal activity in the Great Basin, USA is a product of both anomalously high regional heat flow and active fault-controlled extension. Elevated permeability associated with some fault systems provides pathways for circulation of geothermal fluids. Constraining the local-scale 3D geometry of these structures and their roles as fluid flow conduits is crucial in order to mitigate both the costs and risks of geothermal exploration and to identify blind (no surface expression) geothermal resources. Ongoing studies have indicated that much of the robust geothermal activity in the Great Basin is associated with high density faulting at structurally complex fault intersection/interaction areas, such as accommodation/transfer zones between discrete fault systems, step-overs or relay ramps in fault systems, intersection zones between faults with different strikes or different senses of slip, and horse-tailing fault terminations. These conceptualized models are crucial for locating and characterizing geothermal systems in a regional context. At the local scale, however, pinpointing drilling targets and characterizing resource potential within known or probable geothermal areas requires precise 3D characterization of the system. Employing a variety of surface and subsurface data sets, we have conducted detailed 3D geologic analyses of two Great Basin geothermal systems. Using EarthVision (Dynamic Graphics Inc., Alameda, CA) we constructed 3D geologic models of both the actively producing Brady’s geothermal system and a ‘greenfield’ geothermal prospect at Astor Pass, NV. These 3D models allow spatial comparison of disparate data sets in 3D and are the basis for quantitative structural analyses that can aid geothermal resource assessment and be used to pinpoint discrete drilling targets. The relatively abundant data set at Brady’s, ~80 km NE of Reno, NV, includes 24 wells with lithologies interpreted from careful analysis of cuttings and core, a 1

  4. Analysis of the of bones through 3D computerized tomography; Analise de estrutura ossea atraves de microtomografia computadorizada 3D

    Energy Technology Data Exchange (ETDEWEB)

    Lima, I.; Lopes, R.T. [Coordenacao dos Programas de Pos-Graduacao de Engenharia (COPPE), Rio de Janeiro, RJ (Brazil). Lab. de Instrumentacao Nuclear; Oliveira, L.F. [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil). Inst. de Fisica. Dept. de Fisica Aplicada e Termodinamica; Alves, J.M. [Universidade de Sao Paulo (USP), Sao Carlos, SP (Brazil). Escola de Engenharia

    2009-03-15

    This work shows the analysis of the internal structure of the bones samples through 3D micro tomography technique (3D-{mu}TC). The comprehension of the bone structure is particularly important when related to osteoporosis diagnosis because this implies in a deterioration of the trabecular bone architecture, which increases the fragility and the possibility to have bone fractures. Two bone samples (human calcaneous and Wistar rat femur) were used, and the method was a radiographic system in real time with an X Ray microfocus tube. The quantifications parameters are based on stereological principles and they are five: a bone volume fraction, trabecular number, the ratio between surface and bone volume, the trabecular thickness and the trabecular separation. The quantifications were done with a program developed especially for this purpose in Nuclear Instrumentation Laboratory - COPPE/UFRJ. This program uses as input the 3D reconstructions images and generates a table with the quantifications. The results of the human calcaneous quantifications are presented in tables 1 and 2, and the 3D reconstructions are illustrated in Figure 5. The Figure 6 illustrate the 2D reconstructed image and the Figure 7 the 3D visualization respectively of the Wistar femur sample. The obtained results show that the 3D-{mu}TC is a powerful technique that can be used to analyze bone microstructures. (author)

  5. The development of a 3D risk analysis method.

    Science.gov (United States)

    I, Yet-Pole; Cheng, Te-Lung

    2008-05-01

    Much attention has been paid to the quantitative risk analysis (QRA) research in recent years due to more and more severe disasters that have happened in the process industries. Owing to its calculation complexity, very few software, such as SAFETI, can really make the risk presentation meet the practice requirements. However, the traditional risk presentation method, like the individual risk contour in SAFETI, is mainly based on the consequence analysis results of dispersion modeling, which usually assumes that the vapor cloud disperses over a constant ground roughness on a flat terrain with no obstructions and concentration fluctuations, which is quite different from the real situations of a chemical process plant. All these models usually over-predict the hazardous regions in order to maintain their conservativeness, which also increases the uncertainty of the simulation results. On the other hand, a more rigorous model such as the computational fluid dynamics (CFD) model can resolve the previous limitations; however, it cannot resolve the complexity of risk calculations. In this research, a conceptual three-dimensional (3D) risk calculation method was proposed via the combination of results of a series of CFD simulations with some post-processing procedures to obtain the 3D individual risk iso-surfaces. It is believed that such technique will not only be limited to risk analysis at ground level, but also be extended into aerial, submarine, or space risk analyses in the near future.

  6. 3D Massive MIMO Systems: Modeling and Performance Analysis

    KAUST Repository

    Nadeem, Qurrat-Ul-Ain

    2015-07-30

    Multiple-input-multiple-output (MIMO) systems of current LTE releases are capable of adaptation in the azimuth only. Recently, the trend is to enhance system performance by exploiting the channel’s degrees of freedom in the elevation, which necessitates the characterization of 3D channels. We present an information-theoretic channel model for MIMO systems that supports the elevation dimension. The model is based on the principle of maximum entropy, which enables us to determine the distribution of the channel matrix consistent with the prior information on the angles. Based on this model, we provide analytical expression for the cumulative density function (CDF) of the mutual information (MI) for systems with a single receive and finite number of transmit antennas in the general signalto- interference-plus-noise-ratio (SINR) regime. The result is extended to systems with finite receive antennas in the low SINR regime. A Gaussian approximation to the asymptotic behavior of MI distribution is derived for the large number of transmit antennas and paths regime. We corroborate our analysis with simulations that study the performance gains realizable through meticulous selection of the transmit antenna downtilt angles, confirming the potential of elevation beamforming to enhance system performance. The results are directly applicable to the analysis of 5G 3D-Massive MIMO-systems.

  7. Synthesis of high-activited weedicide quinclorac and QSAR analysis

    Institute of Scientific and Technical Information of China (English)

    杨蕾; 王鹏; 周德瑞

    2002-01-01

    A new high activated organic weedicide quinclorac (3,7-dicholoro-8-quinoxylic acid) was presented, and the optimal synthesis condition of the key step-Skraup cyclization was developed. A new synthesis process by using the catalyst of KI was set up, and the yield increased to 95.5%. The relationship between structure and activity of quinclorac and its derivatives was studied to find more active and more mild weedicide,12 derivatives of this acid were synthesized, and the biological activities of all these compounds were detected,the QSAR equation of this series of compounds was established by Hansch method, which shows that the biological activity is linearly correlated with parameters L, MR, B1 , B2 and B4, and -CH2-CH = CH2 substituted quinclorac ester was more active and more mild weedicide analysised from QSAR equation.

  8. Predicting MDCK cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis

    Institute of Scientific and Technical Information of China (English)

    Li-li CHEN; Jia YAO; Jian-bo YANG; Jie YANG

    2005-01-01

    Aim: To use membrane-interaction quantitative structure-activity relationship analysis (MI-QSAR) to develop predictive models of partitioning of organic compounds in gastrointestinal cells. Methods: A training set of 22 structurally diverse compounds, whose apparent permeability accross cellular membranes of MadinDarby canine kidney (MDCK) cells were measured, were used to construct MIQSAR models. Molecular dynamic simulations were used to determine the explicit interaction of each test compound (solute) with a dimyristoyl-phosphatidyl-choline monolayer membrane model. An additional set of intramolecular solute descriptors were computed and considered in the trial pool of descriptors for building MI-QSAR models. The QSAR models were optimized using multidimensional linear regression fitting and the stepwise method. A test set of 8 compounds were evaluated using the MI-QSAR models as part of a validation process. Results:MI-QSAR models of the gastrointestinal absorption process were constructed.The descriptors found in the best MI-QSAR models are as follows: 1) ClogP (the logarithm of the 1-octanol/water partition coefficient); 2) EHOMO (the highest occupied molecular orbital energy); 3) Es (stretch energy); 4) PMY (the principal moment of inertia Y, the inertia along the y axis in the rectangular coordinates; 5) Ct(total connectivity); and 6) Enb (the energy of interactions between all of the nonbonded atoms). The most important descriptor in the models is ClogP. Conclusion:Permeability is not only determined by the properties of drug molecules, but is also very much influenced by the molecule-membrane interaction process.

  9. A combined CoMFA and CoMSIA 3D-QSAR study of benzamide type antibacterial inhibitors of the FtsZ protein in drug-resistant Staphylococcus aureus.

    Science.gov (United States)

    Andrades, J; Campanini, J; Vásquez, D; Silvestri, C; Morales, C; Romero, J; Mella, J

    2015-01-01

    A major problem today is bacterial resistance to antibiotics and the small number of new therapeutic agents approved in recent years. The development of new antibiotics capable of acting on new targets is urgently required. The filamenting temperature-sensitive Z (FtsZ) bacterial protein is a key biomolecule for bacterial division and survival. This makes FtsZ an attractive new pharmacological target for the development of antibacterial agents. There have been several attempts to develop ligands able to inhibit FtsZ. Despite the large number of synthesized compounds that inhibit the FtsZ protein, there are no quantitative structure-activity relationships (QSAR) that allow for the rational design and synthesis of promising new molecules. We present the first 3D-QSAR study of a large and diverse set of molecules that are able to inhibit the FtsZ bacterial protein. We summarize a set of chemical changes that can be made in the steric, electrostatic, hydrophobic and donor/acceptor hydrogen-bonding properties of the pharmacophore, to generate new bioactive molecules against FtsZ. These results provide a rational guide for the design and synthesis of promising new antibacterial agents, supported by the strong statistical parameters obtained from CoMFA (r(2)(pred) = 0.974) and CoMSIA (r(2)(pred) = 0.980) analyses. PMID:26505124

  10. DESIGN AND ANALYSIS OF 3D PRINTING PEN

    OpenAIRE

    Mr. Nayan Jyoti Gogoi *, Prof. T. Jeyapoovan

    2016-01-01

    In present time 3d models and prototypes helping lot of engineers and in many technical areas mainly in design field to design a real model as quickly as possible with the help of 3d printing technology. The demand for 3d printing applications are increasing day by day and it is reaching to a height of end no of applications. In this project I am going to discuss how we can make an affordable and user friendly 3d printing device which can be used as a 3d printing pen as well as a device which...

  11. QSAR analysis of antitumor activities of 3,4-ethylenedioxythiphene derivatives

    Science.gov (United States)

    Rastija, Vesna; Bajić, Miroslav; Stolić, Ivana; Krstulović, Luka; Jukić, Marijana; Glavaš-Obrovac, Ljubica

    2015-12-01

    QSAR analysis was performed for the antitumor activity of 27 derivatives of 3,4-ethylenedioxythiophene against six carcinoma cell lines. The best models were obtained with surface area (SAG) in combination with lipohilicity (log P) as descriptors. Results have shown that molecules with smaller solvent accessible surface area and higher lipophilicy should have higher biological activity against carcinoma cell.

  12. Comparative visual analysis of 3D urban wind simulations

    Science.gov (United States)

    Röber, Niklas; Salim, Mohamed; Grawe, David; Leitl, Bernd; Böttinger, Michael; Schlünzen, Heinke

    2016-04-01

    Climate simulations are conducted in large quantity for a variety of different applications. Many of these simulations focus on global developments and study the Earth's climate system using a coupled atmosphere ocean model. Other simulations are performed on much smaller regional scales, to study very small fine grained climatic effects. These microscale climate simulations pose similar, yet also different, challenges for the visualization and the analysis of the simulation data. Modern interactive visualization and data analysis techniques are very powerful tools to assist the researcher in answering and communicating complex research questions. This presentation discusses comparative visualization for several different wind simulations, which were created using the microscale climate model MITRAS. The simulations differ in wind direction and speed, but are all centered on the same simulation domain: An area of Hamburg-Wilhelmsburg that hosted the IGA/IBA exhibition in 2013. The experiments contain a scenario case to analyze the effects of single buildings, as well as examine the impact of the Coriolis force within the simulation. The scenario case is additionally compared with real measurements from a wind tunnel experiment to ascertain the accuracy of the simulation and the model itself. We also compare different approaches for tree modeling and evaluate the stability of the model. In this presentation, we describe not only our workflow to efficiently and effectively visualize microscale climate simulation data using common 3D visualization and data analysis techniques, but also discuss how to compare variations of a simulation and how to highlight the subtle differences in between them. For the visualizations we use a range of different 3D tools that feature techniques for statistical data analysis, data selection, as well as linking and brushing.

  13. QSAR modeling for quinoxaline derivatives using genetic algorithm and simulated annealing based feature selection.

    Science.gov (United States)

    Ghosh, P; Bagchi, M C

    2009-01-01

    With a view to the rational design of selective quinoxaline derivatives, 2D and 3D-QSAR models have been developed for the prediction of anti-tubercular activities. Successful implementation of a predictive QSAR model largely depends on the selection of a preferred set of molecular descriptors that can signify the chemico-biological interaction. Genetic algorithm (GA) and simulated annealing (SA) are applied as variable selection methods for model development. 2D-QSAR modeling using GA or SA based partial least squares (GA-PLS and SA-PLS) methods identified some important topological and electrostatic descriptors as important factor for tubercular activity. Kohonen network and counter propagation artificial neural network (CP-ANN) considering GA and SA based feature selection methods have been applied for such QSAR modeling of Quinoxaline compounds. Out of a variable pool of 380 molecular descriptors, predictive QSAR models are developed for the training set and validated on the test set compounds and a comparative study of the relative effectiveness of linear and non-linear approaches has been investigated. Further analysis using 3D-QSAR technique identifies two models obtained by GA-PLS and SA-PLS methods leading to anti-tubercular activity prediction. The influences of steric and electrostatic field effects generated by the contribution plots are discussed. The results indicate that SA is a very effective variable selection approach for such 3D-QSAR modeling.

  14. QSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Duchowicz, Pablo R., E-mail: pabloducho@gmail.com [Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Diag. 113 y 64, Sucursal 4, C.C. 16, 1900 La Plata (Argentina); Goodarzi, Mohammad [Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Diag. 113 y 64, Sucursal 4, C.C. 16, 1900 La Plata (Argentina); Ocsachoque, Marco A. [Centro de Investigacion y Desarrollo en Ciencias Aplicadas ' Dr. J. J. Ronco' (CINDECA), Departamento de Quimica, Facultad de Ciencias Exactas, UNLP-CONICET. Calle 47 No 257, B1900AJK La Plata (Argentina); Romanelli, Gustavo P. [Centro de Investigacion y Desarrollo en Ciencias Aplicadas ' Dr. J. J. Ronco' (CINDECA), Departamento de Quimica, Facultad de Ciencias Exactas, UNLP-CONICET. Calle 47 No 257, B1900AJK La Plata (Argentina); Catedra de Quimica Organica, Facultad de Ciencias Agrarias y Forestales, UNLP. Calles 60 y 119, B1904AAN La Plata (Argentina); Ortiz, Erlinda del V. [Facultad de Tecnologia y Ciencias Aplicadas, Universidad Nacional de Catamarca, Av. Maximio Victoria 55, (4700), Catamarca (Argentina); Autino, Juan C.; Bennardi, Daniel O.; Ruiz, Diego M. [Catedra de Quimica Organica, Facultad de Ciencias Agrarias y Forestales, UNLP. Calles 60 y 119, B1904AAN La Plata (Argentina); Castro, Eduardo A. [Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Diag. 113 y 64, Sucursal 4, C.C. 16, 1900 La Plata (Argentina)

    2009-12-20

    We establish useful models that relate experimentally measured biological activities of compounds to their molecular structure. The pED{sub 50} feeding inhibition on Spodoptera litura species exhibited by aurones, chromones, 3-coumarones and flavones is analyzed in this work through the hypothesis encompassed in the Quantitative Structure-Activity Relationships (QSAR) Theory. This constitutes a first necessary computationally based step during the design of more bio-friendly repellents that could lead to insights for improving the insecticidal activities of the investigated compounds. After optimizing the molecular structure of each furane and pyrane benzoderivative with the semiempirical molecular orbitals method PM3, more than a thousand of constitutional, topological, geometrical and electronic descriptors are calculated and multiparametric linear regression models are established on the antifeedant potencies. The feature selection method employed in this study is the Replacement Method, which has proven to be successful in previous analyzes. We establish the QSAR both for the complete molecular set of compounds and also for each chemical class, so that acceptably describing the variation of the inhibitory activities from the knowledge of their structure and thus achieving useful predictive results. The main interest of developing trustful QSAR models is that these enable the prediction of compounds having no experimentally measured activities for any reason. Therefore, the structure-activity relationships are further employed for investigating the antifeedant activity on previously synthesized 2-,7-substituted benzopyranes, which do not pose any measured values on the biological expression. One of them, 2-({alpha}-naphtyl)-4H-1-benzopyran-4-one, results in a promising structure to be experimentally analyzed as it has predicted pED{sub 50} = 1.162.

  15. Binary pattern analysis for 3D facial action unit detection

    NARCIS (Netherlands)

    Sandbach, Georgia; Zafeiriou, Stefanos; Pantic, Maja

    2012-01-01

    In this paper we propose new binary pattern features for use in the problem of 3D facial action unit (AU) detection. Two representations of 3D facial geometries are employed, the depth map and the Azimuthal Projection Distance Image (APDI). To these the traditional Local Binary Pattern is applied, a

  16. Analysis and dynamic 3D visualization of cerebral blood flow combining 3D and 4D MR image sequences

    Science.gov (United States)

    Forkert, Nils Daniel; Säring, Dennis; Fiehler, Jens; Illies, Till; Möller, Dietmar; Handels, Heinz

    2009-02-01

    In this paper we present a method for the dynamic visualization of cerebral blood flow. Spatio-temporal 4D magnetic resonance angiography (MRA) image datasets and 3D MRA datasets with high spatial resolution were acquired for the analysis of arteriovenous malformations (AVMs). One of the main tasks is the combination of the information of the 3D and 4D MRA image sequences. Initially, in the 3D MRA dataset the vessel system is segmented and a 3D surface model is generated. Then, temporal intensity curves are analyzed voxelwise in the 4D MRA image sequences. A curve fitting of the temporal intensity curves to a patient individual reference curve is used to extract the bolus arrival times in the 4D MRA sequences. After non-linear registration of both MRA datasets the extracted hemodynamic information is transferred to the surface model where the time points of inflow can be visualized color coded dynamically over time. The dynamic visualizations computed using the curve fitting method for the estimation of the bolus arrival times were rated superior compared to those computed using conventional approaches for bolus arrival time estimation. In summary the procedure suggested allows a dynamic visualization of the individual hemodynamic situation and better understanding during the visual evaluation of cerebral vascular diseases.

  17. Analysis of User Requirements in Interactive 3D Video Systems

    Directory of Open Access Journals (Sweden)

    Haiyue Yuan

    2012-01-01

    Full Text Available The recent development of three dimensional (3D display technologies has resulted in a proliferation of 3D video production and broadcasting, attracting a lot of research into capture, compression and delivery of stereoscopic content. However, the predominant design practice of interactions with 3D video content has failed to address its differences and possibilities in comparison to the existing 2D video interactions. This paper presents a study of user requirements related to interaction with the stereoscopic 3D video. The study suggests that the change of view, zoom in/out, dynamic video browsing, and textual information are the most relevant interactions with stereoscopic 3D video. In addition, we identified a strong demand for object selection that resulted in a follow-up study of user preferences in 3D selection using virtual-hand and ray-casting metaphors. These results indicate that interaction modality affects users’ decision of object selection in terms of chosen location in 3D, while user attitudes do not have significant impact. Furthermore, the ray-casting-based interaction modality using Wiimote can outperform the volume-based interaction modality using mouse and keyboard for object positioning accuracy.

  18. Design, biological evaluation and 3D QSAR studies of novel dioxin-containing pyrazoline derivatives with thiourea skeleton as selective HER-2 inhibitors

    Science.gov (United States)

    Yang, Bing; Yang, Yu-Shun; Yang, Na; Li, Guigen; Zhu, Hai-Liang

    2016-06-01

    A series of novel dioxin-containing pyrazoline derivatives with thiourea skeleton have been designed, synthesized and evaluated for their EGFR/HER-2 inhibitory and anti-proliferation activities. A majority of them displayed selective HER-2 inhibitory activity against EGFR inhibitory activity. Compound C20 displayed the most potent activity against HER-2 and MDA-MB-453 human breast cancer cell line (IC50 = 0.03 μM and GI50 = 0.15 μM), being slightly more potent than the positive control Erlotinib (IC50 = 0.16 μM and GI50 = 1.56 μM) and comparable with Lapatinib (IC50 = 0.01 μM and GI50 = 0.03 μM). It is a more exciting result that C20 was over 900 times more potent against HER-2 than against EGFR while this value was 0.19 for Erlotinib and 1.00 for Lapatinib, indicating high selectivity. The results of docking simulation indicate that the dioxin moiety occupied the exit of the active pocket and pushed the carbothioamide deep into the active site. QSAR models have been built with activity data and binding conformations to begin our work in this paper as well as to provide a reliable tool for reasonable design of EGFR/HER-2 inhibitors in future.

  19. Analysis of Alignment Influence on 3-D Anthropometric Statistics

    Institute of Scientific and Technical Information of China (English)

    CAI Xiuwen; LI Zhizhong; CHANG Chien-Chi; DEMPSEY Patrick

    2005-01-01

    Three-dimensional (3-D) surface anthropometry can provide much more useful information for many applications such as ergonomic product design than traditional individual body dimension measurements. However, the traditional definition of the percentile calculation is designed only for 1-D anthropometric data estimates. The same approach cannot be applied directly to 3-D anthropometric statistics otherwise it could lead to misinterpretations. In this paper, the influence of alignment references on 3-D anthropometric statistics is analyzed mathematically, which shows that different alignment reference points (for example, landmarks) for translation alignment could result in different object shapes if 3-D anthropometric data are processed for percentile values based on coordinates and that dimension percentile calculations based on coordinate statistics are incompatible with those traditionally based on individual dimensions.

  20. Quantitative analysis of autophagy using advanced 3D fluorescence microscopy.

    Science.gov (United States)

    Changou, Chun A; Wolfson, Deanna L; Ahluwalia, Balpreet Singh; Bold, Richard J; Kung, Hsing-Jien; Chuang, Frank Y S

    2013-05-03

    Prostate cancer is the leading form of malignancies among men in the U.S. While surgery carries a significant risk of impotence and incontinence, traditional chemotherapeutic approaches have been largely unsuccessful. Hormone therapy is effective at early stage, but often fails with the eventual development of hormone-refractory tumors. We have been interested in developing therapeutics targeting specific metabolic deficiency of tumor cells. We recently showed that prostate tumor cells specifically lack an enzyme (argininosuccinate synthase, or ASS) involved in the synthesis of the amino acid arginine(1). This condition causes the tumor cells to become dependent on exogenous arginine, and they undergo metabolic stress when free arginine is depleted by arginine deiminase (ADI)(1,10). Indeed, we have shown that human prostate cancer cells CWR22Rv1 are effectively killed by ADI with caspase-independent apoptosis and aggressive autophagy (or macroautophagy)(1,2,3). Autophagy is an evolutionarily-conserved process that allows cells to metabolize unwanted proteins by lysosomal breakdown during nutritional starvation(4,5). Although the essential components of this pathway are well-characterized(6,7,8,9), many aspects of the molecular mechanism are still unclear - in particular, what is the role of autophagy in the death-response of prostate cancer cells after ADI treatment? In order to address this question, we required an experimental method to measure the level and extent of autophagic response in cells - and since there are no known molecular markers that can accurately track this process, we chose to develop an imaging-based approach, using quantitative 3D fluorescence microscopy(11,12). Using CWR22Rv1 cells specifically-labeled with fluorescent probes for autophagosomes and lysosomes, we show that 3D image stacks acquired with either widefield deconvolution microscopy (and later, with super-resolution, structured-illumination microscopy) can clearly capture the early

  1. 3D image analysis of a volcanic deposit

    Science.gov (United States)

    de Witte, Y.; Vlassenbroeck, J.; Vandeputte, K.; Dewanckele, J.; Cnudde, V.; van Hoorebeke, L.; Ernst, G.; Jacobs, P.

    2009-04-01

    During the last decades, X-ray micro CT has become a well established technique for non-destructive testing in a wide variety of research fields. Using a series of X-ray transmission images of the sample at different projection angles, a stack of 2D cross-sections is reconstructed, resulting in a 3D volume representing the X-ray attenuation coefficients of the sample. Since the attenuation coefficient of a material depends on its density and atomic number, this volume provides valuable information about the internal structure and composition of the sample. Although much qualitative information can be derived directly from this 3D volume, researchers usually require more quantitative results to be able to provide a full characterization of the sample under investigation. This type of information needs to be retrieved using specialized image processing software. For most samples, it is imperative that this processing is performed on the 3D volume as a whole, since a sequence of 2D cross sections usually forms an inadequate approximation of the actual structure. The complete processing of a volume consists of three sequential steps. First, the volume is segmented into a set of objects. What these objects represent depends on what property of the sample needs to be analysed. The objects can be for instance concavities, dense inclusions or the matrix of the sample. When dealing with noisy data, it might be necessary to filter the data before applying the segmentation. The second step is the separation of connected objects into a set of smaller objects. This is necessary when objects appear to be connected because of the limited resolution and contrast of the scan. Separation can also be useful when the sample contains a network structure and one wants to study the individual cells of the network. The third and last step consists of the actual analysis of the various objects to derive the different parameters of interest. While some parameters require extensive

  2. 3-D Printed Ultem 9085 Testing and Analysis

    Science.gov (United States)

    Aguilar, Daniel; Christensen, Sean; Fox, Emmet J.

    2015-01-01

    The purpose of this document is to analyze the mechanical properties of 3-D printed Ultem 9085. This document will focus on the capabilities, limitations, and complexities of 3D printing in general, and explain the methods by which this material is tested. Because 3-D printing is a relatively new process that offers an innovative means to produce hardware, it is important that the aerospace community understands its current advantages and limitations, so that future endeavors involving 3-D printing may be completely safe. This document encompasses three main sections: a Slosh damage assessment, a destructive test of 3-D printed Ultem 9085 samples, and a test to verify simulation for the 3-D printed SDP (SPHERES Docking Port). Described below, 'Slosh' and 'SDP' refer to two experiments that are built using Ultem 9085 for use with the SPHERES (Synchronized Position Hold, Engage, Reorient, Experimental Satellites) program onboard the International Space Station (ISS) [16]. The SPHERES Facility is managed out of the National Aeronautics and Space Administration (NASA) Ames Research Center in California.

  3. Digital holography microscopy in 3D biologic samples analysis

    International Nuclear Information System (INIS)

    In this work it is used a setup for Digital Holography Microscopy (MHD) for 3D biologic samples reconstruction. The phase contrast image reconstruction is done by using the Double propagation Method. The system was calibrated and tested by using a micrometric scale and pure phase object respectively. It was simulated the human red blood cell (erythrocyte) and beginning from the simulated hologram the digital 3D phase image for erythrocytes it was calculated. Also there was obtained experimental holograms of human erythrocytes and its corresponding 3D phase images, being evident the correspondence qualitative and quantitative between these characteristics in the simulated erythrocyte and in the experimentally calculated by DHM in both cases.

  4. 3D image analysis of abdominal aortic aneurysm

    Science.gov (United States)

    Subasic, Marko; Loncaric, Sven; Sorantin, Erich

    2002-05-01

    This paper presents a method for 3-D segmentation of abdominal aortic aneurysm from computed tomography angiography images. The proposed method is automatic and requires minimal user assistance. Segmentation is performed in two steps. First inner and then outer aortic border is segmented. Those two steps are different due to different image conditions on two aortic borders. Outputs of these two segmentations give a complete 3-D model of abdominal aorta. Such a 3-D model is used in measurements of aneurysm area. The deformable model is implemented using the level-set algorithm due to its ability to describe complex shapes in natural manner which frequently occur in pathology. In segmentation of outer aortic boundary we introduced some knowledge based preprocessing to enhance and reconstruct low contrast aortic boundary. The method has been implemented in IDL and C languages. Experiments have been performed using real patient CTA images and have shown good results.

  5. Digital holography microscopy in 3D biologic samples analysis

    Energy Technology Data Exchange (ETDEWEB)

    Ricardo, J O; Palacios, F; Palacios, G F; Sanchez, A [Department of Physics, University of Oriente (Cuba); Muramatsu, M [Department of General Physics, University of Sao Paulo - Sao Paulo (Brazil); Gesualdi, M [Engineering center, Models and Applied Social Science, UFABC - Sao Paulo (Brazil); Font, O [Department of Bio-ingeniering, University of Oriente - Santiago de Cuba (Cuba); Valin, J L [Mechanics Department, ISPJAE, Habana (Cuba); Escobedo, M; Herold, S [Department of Computation, University of Oriente (Cuba); Palacios, D F, E-mail: frpalaciosf@gmail.com [Department of Nuclear physics, University of Simon BolIva (Venezuela, Bolivarian Republic of)

    2011-01-01

    In this work it is used a setup for Digital Holography Microscopy (MHD) for 3D biologic samples reconstruction. The phase contrast image reconstruction is done by using the Double propagation Method. The system was calibrated and tested by using a micrometric scale and pure phase object respectively. It was simulated the human red blood cell (erythrocyte) and beginning from the simulated hologram the digital 3D phase image for erythrocytes it was calculated. Also there was obtained experimental holograms of human erythrocytes and its corresponding 3D phase images, being evident the correspondence qualitative and quantitative between these characteristics in the simulated erythrocyte and in the experimentally calculated by DHM in both cases.

  6. 3D statistical failure analysis of monolithic dental ceramic crowns.

    Science.gov (United States)

    Nasrin, Sadia; Katsube, Noriko; Seghi, Robert R; Rokhlin, Stanislav I

    2016-07-01

    For adhesively retained ceramic crown of various types, it has been clinically observed that the most catastrophic failures initiate from the cement interface as a result of radial crack formation as opposed to Hertzian contact stresses originating on the occlusal surface. In this work, a 3D failure prognosis model is developed for interface initiated failures of monolithic ceramic crowns. The surface flaw distribution parameters determined by biaxial flexural tests on ceramic plates and point-to-point variations of multi-axial stress state at the intaglio surface are obtained by finite element stress analysis. They are combined on the basis of fracture mechanics based statistical failure probability model to predict failure probability of a monolithic crown subjected to single-cycle indentation load. The proposed method is verified by prior 2D axisymmetric model and experimental data. Under conditions where the crowns are completely bonded to the tooth substrate, both high flexural stress and high interfacial shear stress are shown to occur in the wall region where the crown thickness is relatively thin while high interfacial normal tensile stress distribution is observed at the margin region. Significant impact of reduced cement modulus on these stress states is shown. While the analyses are limited to single-cycle load-to-failure tests, high interfacial normal tensile stress or high interfacial shear stress may contribute to degradation of the cement bond between ceramic and dentin. In addition, the crown failure probability is shown to be controlled by high flexural stress concentrations over a small area, and the proposed method might be of some value to detect initial crown design errors. PMID:27215334

  7. Analysis of quality of experience in 3D video systems

    OpenAIRE

    Gutiérrez Sánchez, Jesús

    2016-01-01

    Esta tesis presenta un estudio exhaustivo sobre la evaluación de la calidad de experiencia (QoE, del inglés Quality of Experience) percibida por los usuarios de sistemas de vídeo 3D, analizando el impacto de los efectos introducidos por todos los elementos de la cadena de procesamiento de vídeo 3D. Por lo tanto, se presentan varias pruebas de evaluación subjetiva específicamente diseñadas para evaluar los sistemas considerados, teniendo en cuenta todos los factores perceptuales relacionados c...

  8. Yield and Cost Analysis or 3D Stacked ICs

    NARCIS (Netherlands)

    Taouil, M.

    2014-01-01

    3D stacking is an emerging technology promising many benefits such as low latency between stacked dies, reduced power consumption, high bandwidth communication, improved form factor and package volume density, heterogeneous integration, and low-cost manufacturing. However, it requires modification o

  9. A Texture Analysis of 3D Radar Images

    NARCIS (Netherlands)

    Deiana, D.; Yarovoy, A.

    2009-01-01

    In this paper a texture feature coding method to be applied to high-resolution 3D radar images in order to improve target detection is developed. An automatic method for image segmentation based on texture features is proposed. The method has been able to automatically detect weak targets which fail

  10. Hybrid segmentation framework for 3D medical image analysis

    Science.gov (United States)

    Chen, Ting; Metaxas, Dimitri N.

    2003-05-01

    Medical image segmentation is the process that defines the region of interest in the image volume. Classical segmentation methods such as region-based methods and boundary-based methods cannot make full use of the information provided by the image. In this paper we proposed a general hybrid framework for 3D medical image segmentation purposes. In our approach we combine the Gibbs Prior model, and the deformable model. First, Gibbs Prior models are applied onto each slice in a 3D medical image volume and the segmentation results are combined to a 3D binary masks of the object. Then we create a deformable mesh based on this 3D binary mask. The deformable model will be lead to the edge features in the volume with the help of image derived external forces. The deformable model segmentation result can be used to update the parameters for Gibbs Prior models. These methods will then work recursively to reach a global segmentation solution. The hybrid segmentation framework has been applied to images with the objective of lung, heart, colon, jaw, tumor, and brain. The experimental data includes MRI (T1, T2, PD), CT, X-ray, Ultra-Sound images. High quality results are achieved with relatively efficient time cost. We also did validation work using expert manual segmentation as the ground truth. The result shows that the hybrid segmentation may have further clinical use.

  11. Comparative Analysis of Photogrammetric Methods for 3D Models for Museums

    DEFF Research Database (Denmark)

    Hafstað Ármannsdottir, Unnur Erla; Antón Castro, Francesc/François; Mioc, Darka

    2014-01-01

    to 3D models using Sketchup and Designing Reality. Finally, panoramic photography is discussed as a 2D alternative to 3D. Sketchup is a free-ware 3D drawing program and Designing Reality is a commercial program, which uses Structure from motion. For each program/method, the same comparative analysis...

  12. Evaluation on joint toxicity of chlorinated anilines and cadmium to Photobacterium phosphoreum and QSAR analysis

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Hao, E-mail: realking163@163.com [School of Life and Chemistry, Jiangsu Second Normal University, Nanjing, Jiangsu 210013 (China); Wang, Chao; Shi, Jiaqi [State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing, Jiangsu 210023 (China); Chen, Lei [School of Life and Chemistry, Jiangsu Second Normal University, Nanjing, Jiangsu 210013 (China)

    2014-08-30

    Highlights: • Cd has different effects on joint toxicity when in different concentrations. • The toxicity of most binary mixtures decreases when Cd concentration rises. • Different QSAR models are developed to predict the joint toxicity. • Descriptors in QSARs can help to elucidate the joint toxicity mechanism. • Van der Waals’ force or complexation may reduce the toxicity of mixtures. - Abstract: The individual IC{sub 50} (the concentrations causing a 50% inhibition of bioluminescence after 15 min exposure) of cadmium ion (Cd) and nine chlorinated anilines to Photobacterium phosphoreum (P. phosphoreum) were determined. In order to evaluate the combined effects of the nine chlorinated anilines and Cd, the toxicities of chlorinated anilines combined with different concentrations of Cd were determined, respectively. The results showed that the number of chlorinated anilines manifesting synergy with Cd decreased with the increasing Cd concentration, and the number manifesting antagonism decreased firstly and then increased. The joint toxicity of mixtures at low Cd concentration was weaker than that of most binary mixtures when combined with Cd at medium and high concentrations as indicated by TU{sub Total}. QSAR analysis showed that the single toxicity of chlorinated anilines was related to the energy of the lowest unoccupied molecular orbital (E{sub LUMO}). When combined with different concentrations of Cd, the toxicity was related to the energy difference (E{sub HOMO} − E{sub LUMO}) with different coefficients. Van der Waals’ force or the complexation between chlorinated anilines and Cd had an impact on the toxicity of combined systems, which could account for QSAR models with different physico-chemical descriptors.

  13. 3D-QSAR (CoMFA, CoMFA-RG, CoMSIA) and molecular docking study of thienopyrimidine and thienopyridine derivatives to explore structural requirements for aurora-B kinase inhibition.

    Science.gov (United States)

    Borisa, Ankit; Bhatt, Hardik

    2015-11-15

    Aurora-B kinase plays a crucial role in cell cycle events and is identified as an important factor in regulation of spindle check point assembly. Thus, it can be proved as an important target in the field of oncology. 3D-QSAR model was generated using 54 molecules reported in literature containing thienopyrimidine and thienopyridine as scaffolds. All molecules were aligned using Distill function in Sybyl X1.2. This generated best model of CoMFA-RG (Region focusing) and CoMSIA were statistically significant with correlation coefficient r(2)ncv of 0.97, for both & Leave one out coefficient (LOO) q(2) of 0.70 and 0.72, respectively. Best CoMSIA model was built up using various combination of descriptors and proved statistical significant among all models. Best CoMFA-RG and CoMSIA models were validated by 12 test set molecules giving satisfactory prediction (r(2)pred) values of 0.86 and 0.88, respectively. External test set validation was performed using 20 molecules and satisfactory prediction of their biological activity was found. Active compounds were docked on protein (PDB ID: 4C2V) by GOLD module and revealed important interactions with amino acids at ATP-binding region. These data explored insight requirements for Aurora-B inhibition which might be fruitful for understanding mechanisms with kinase ligand interactions. PMID:26343315

  14. 3D-QSAR Studies on Diacylurea Derivatives Containing Furan Moiety%含呋喃环双酰脲类衍生物的三维定量构效关系研究

    Institute of Scientific and Technical Information of China (English)

    崔紫宁; 张莉; 黄娟; 李映; 凌云; 杨新玲

    2008-01-01

    采用比较分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA),对27个新型双酰基脲类化合物的杀蚊幼虫(Aedes aegypti L.)活性进行三维定量构效关系(3D-QSAR)研究.在CoMFA研究中,考察了网格点步长对统计结果的影响.在CoMSIA研究中,系统考察了各种分子场组合、网格点步长和衰减因子对模型统计结果的影响,发现立体场和氢键供体场的组合得到最佳模型.所建立的CoMFA和CoMSIA模型的非交叉验证相关系数r2值分别为0.828和0.841,并都具有较强的预测能力.CoMFA和CoMSIA模型的三维等值图不仅直观地解释了结构与活性的关系,而且为后续优化该系列化合物提供了理论依据.

  15. 3D Massive MIMO Systems: Channel Modeling and Performance Analysis

    KAUST Repository

    Nadeem, Qurrat-Ul-Ain

    2015-03-01

    Multiple-input-multiple-output (MIMO) systems of current LTE releases are capable of adaptation in the azimuth only. More recently, the trend is to enhance the system performance by exploiting the channel\\'s degrees of freedom in the elevation through the dynamic adaptation of the vertical antenna beam pattern. This necessitates the derivation and characterization of three-dimensional (3D) channels. Over the years, channel models have evolved to address the challenges of wireless communication technologies. In parallel to theoretical studies on channel modeling, many standardized channel models like COST-based models, 3GPP SCM, WINNER, ITU have emerged that act as references for industries and telecommunication companies to assess system-level and link-level performances of advanced signal processing techniques over real-like channels. Given the existing channels are only two dimensional (2D) in nature; a large effort in channel modeling is needed to study the impact of the channel component in the elevation direction. The first part of this work sheds light on the current 3GPP activity around 3D channel modeling and beamforming, an aspect that to our knowledge has not been extensively covered by a research publication. The standardized MIMO channel model is presented, that incorporates both the propagation effects of the environment and the radio effects of the antennas. In order to facilitate future studies on the use of 3D beamforming, the main features of the proposed 3D channel model are discussed. A brief overview of the future 3GPP 3D channel model being outlined for the next generation of wireless networks is also provided. In the subsequent part of this work, we present an information-theoretic channel model for MIMO systems that supports the elevation dimension. The model is based on the principle of maximum entropy, which enables us to determine the distribution of the channel matrix consistent with the prior information on the angles of departure and

  16. Metrological analysis of the human foot: 3D multisensor exploration

    Science.gov (United States)

    Muñoz Potosi, A.; Meneses Fonseca, J.; León Téllez, J.

    2011-08-01

    In the podiatry field, many of the foot dysfunctions are mainly generated due to: Congenital malformations, accidents or misuse of footwear. For the treatment or prevention of foot disorders, the podiatrist diagnoses prosthesis or specific adapted footwear, according to the real dimension of foot. Therefore, it is necessary to acquire 3D information of foot with 360 degrees of observation. As alternative solution, it was developed and implemented an optical system of threedimensional reconstruction based in the principle of laser triangulation. The system is constituted by an illumination unit that project a laser plane into the foot surface, an acquisition unit with 4 CCD cameras placed around of axial foot axis, an axial moving unit that displaces the illumination and acquisition units in the axial axis direction and a processing and exploration unit. The exploration software allows the extraction of distances on three-dimensional image, taking into account the topography of foot. The optical system was tested and their metrological performances were evaluated in experimental conditions. The optical system was developed to acquire 3D information in order to design and make more appropriate footwear.

  17. Customisable 3D printed microfluidics for integrated analysis and optimisation.

    Science.gov (United States)

    Monaghan, T; Harding, M J; Harris, R A; Friel, R J; Christie, S D R

    2016-08-16

    The formation of smart Lab-on-a-Chip (LOC) devices featuring integrated sensing optics is currently hindered by convoluted and expensive manufacturing procedures. In this work, a series of 3D-printed LOC devices were designed and manufactured via stereolithography (SL) in a matter of hours. The spectroscopic performance of a variety of optical fibre combinations were tested, and the optimum path length for performing Ultraviolet-visible (UV-vis) spectroscopy determined. The information gained in these trials was then used in a reaction optimisation for the formation of carvone semicarbazone. The production of high resolution surface channels (100-500 μm) means that these devices were capable of handling a wide range of concentrations (9 μM-38 mM), and are ideally suited to both analyte detection and process optimisation. This ability to tailor the chip design and its integrated features as a direct result of the reaction being assessed, at such a low time and cost penalty greatly increases the user's ability to optimise both their device and reaction. As a result of the information gained in this investigation, we are able to report the first instance of a 3D-printed LOC device with fully integrated, in-line monitoring capabilities via the use of embedded optical fibres capable of performing UV-vis spectroscopy directly inside micro channels. PMID:27452498

  18. Study on 3D-QSAR and molecular docking of HIV-1 reverse transcriptase inhibitors%H IV-1逆转录酶抑制剂的3 D-QSA R和分子对接研究

    Institute of Scientific and Technical Information of China (English)

    仝建波; 吴英纪; 白敏

    2016-01-01

    In this study , using molecular docking and three-dimensional quantitative struc-ture-activity relationship as a method to study the interaction betw een a series of diaryl ani-line analogues and HIV-1 non nucleoside reverse transcriptase ,through the establishment of three-dimensional quantitative structure-activity relationship model and multiple linear re-gression (MLR) model study the relationship between structure and biological activity of the drug moleculesl .The correlation coefficient (Rcum ) of MLR is 0 .949 ,the correlation coeffi-cient (QCV ) is 0 .799 ,the results show that the three-dimensional quantitative structure-activ-ity relationship has good prediction ability for the anti HIV activity of the compound .The binding model of small molecule drugs and macromolecular HIV-1 reverse transcriptase ac-tive amino acid residues was studied by molecular docking .It is a good guide for the design and synthesis of new anti AIDS drugs .%采用分子对接和三维定量构效关系研究了二芳基苯胺衍生物与 HIV-1非核苷类逆转录酶的相互作用,并运用经典的三维全息原子场作用矢量的方法(3D-HoVAIF)和多元线性回归方法(M LR)研究了药物分子的化学结构与生物活性之间的关系.M LR建模得出的复相关系数(Rcum )为0.949、留一法交互校验复相关系数(QCV )为0.799,从该结果可以看出,三维定量构效关系对化合物的抗艾滋病活性具有比较好的预测能力.最后,运用分子对接研究了小分子药物和大分子HIV-1逆转录酶的氨基酸活性残基之间的结合模式,对今后设计合成新的抗艾滋病药物具有很好的指导作用.

  19. Analysis of patient movement during 3D USCT data acquisition

    Science.gov (United States)

    Ruiter, N. V.; Hopp, T.; Zapf, M.; Kretzek, E.; Gemmeke, H.

    2016-04-01

    In our first clinical study with a full 3D Ultrasound Computer Tomography (USCT) system patient data was acquired in eight minutes for one breast. In this paper the patient movement during the acquisition was analyzed quantitatively and as far as possible corrected in the resulting images. The movement was tracked in ten successive reflectivity reconstructions of full breast volumes acquired during 10 s intervals at different aperture positions, which were separated by 41 s intervals. The mean distance between initial and final position was 2.2 mm (standard deviation (STD) +/- 0.9 mm, max. 4.1 mm, min. 0.8 mm) and the average sum of all moved distances was 4.9 mm (STD +/- 1.9 mm, max. 8.8 mm, min. 2.7 mm). The tracked movement was corrected by summing successive images, which were transformed according to the detected movement. The contrast of these images increased and additional image content became visible.

  20. 3D numerical simulation and analysis of railgun gouging mechanism

    Directory of Open Access Journals (Sweden)

    Jin-guo Wu

    2016-04-01

    Full Text Available A gouging phenomenon with a hypervelocity sliding electrical contact in railgun not only shortens the rail lifetime but also affects the interior ballistic performance. In this paper, a 3-D numerical model was introduced to simulate and analyze the generation mechanism and evolution of the rail gouging phenomenon. The results show that a rail surface bulge is an important factor to induce gouging. High density and high pressure material flow on the contact surface, obliquely extruded into the rail when accelerating the armature to a high velocity, can produce gouging. Both controlling the bulge size to a certain range and selecting suitable materials for rail surface coating will suppress the formation of gouging. The numerical simulation had a good agreement with experiments, which validated the computing model and methodology are reliable.

  1. Analysis of 3-D Frictional Contact Mechanics Problems by a Boundary Element Method

    Institute of Scientific and Technical Information of China (English)

    KEUM Bangyong; LIU Yijun

    2005-01-01

    The development of two boundary element algorithms for solving 3-D, frictional, and linear elastostatic contact problems is reported in this paper. The algorithms employ nonconforming discretizations for solving 3-D boundary element models, which provide much needed flexibility in the boundary element modeling for 3-D contact problems. These algorithms are implemented in a new 3-D boundary element code and verified using several examples. For the numerical examples studied, the results using the new boundary element algorithms match very well with the results using a commercial finite element code, and clearly demonstrate the feasibility of the new boundary element approach for 3-D contact analysis.

  2. DYNA3D analysis of the DT-20 shipping container

    Energy Technology Data Exchange (ETDEWEB)

    Logan, R.W.; Lovejoy, S.C.

    1991-08-22

    A DYNA3D model of the DT-20 shipping container was constructed. Impact onto a rigid steel surface at a velocity of 44 ft/sec (30 foot gravity drop) was studied. The orientation of most interest was a side-drop, but end and corner drops were also studied briefly. The assembly for the baseline side impact contained a 150 lb. payload. During this drop, the outer drum sustains plastic strains of up to 0.15, with most the deformation near the rim. The plywood/Celotex packing is crushed about 3 inches. The inner sealed can sees significant stresses, but barely reaches the onset of yielding in some local areas. Based on hand calculations, the bolts joining the can halves could see stresses near 50 ksi. It is felt that overall, the container should survive this drop. However, detailed modeling of the rim closure and the center bolted joint was not possible due to time constraints. Furthermore, better material models and properties are needed for the Celotex, plywood, and honeycomb in particular. 39 figs., 1 tab.

  3. Tensorial analysis of Eshelby stresses in 3D supercooled liquids.

    Science.gov (United States)

    Lemaître, Anaël

    2015-10-28

    It was recently proposed that the local rearrangements governing relaxation in supercooled liquids impress on the liquid medium long-ranged (Eshelby) stress fluctuations that accumulate over time. From this viewpoint, events must be characterized by elastic dipoles, which are second order tensors, and Eshelby fields are expected to show up in stress and stress increment correlations, which are fourth order tensor fields. We construct here an analytical framework that permits analyzing such tensorial correlations in isotropic media in view of accessing Eshelby fields. Two spherical bases are introduced, which correspond to Cartesian and spherical coordinates for tensors. We show how they can be used to decompose stress correlations and thus test such properties as isotropy and power-law scalings. Eshelby fields and the predicted stress correlations in an infinite medium are shown to belong to an algebra that can conveniently be described using the spherical tensor bases. Using this formalism, we demonstrate that the inherent stress field of 3D supercooled liquids is power law correlated and carries the signature of Eshelby fields, thus supporting the idea that relaxation events give rise to Eshelby stresses that accumulate over time. PMID:26520535

  4. 3D product authenticity model for online retail: An invariance analysis

    OpenAIRE

    Algharabat, R; Dennis, C.

    2009-01-01

    This study investigates the effects of different levels of invariance analysis on three dimensional (3D) product authenticity model (3DPAM) constructs in the e- retailing context. A hypothetical retailer Web site presents a variety of laptops using 3D product visualisations. The proposed conceptual model achieves acceptable fit and the hypothesised paths are all valid. We empirically investigate the invariance across the subgroups to validate the results of our 3DPAM. We concluded that the 3D...

  5. The approximate analysis of the electromagnetic characters of 3-D radome by complex astigmatic wave theory

    Science.gov (United States)

    Wang, Yueqing; Wu, Guisheng; Chen, Zhenyang

    The complex astigmatic wave, which imitates the 3-D beam in high-frequency, is an effective method to analyze the electromagnetic characters of the 3-D arbitrarily curved radome. A number of calculations for the ellipsoidal sandwich radome are performed, and the stereoscopic graphics of the results are constructed. Comparing with the experiments, it is shown that this method can be used to simplify analysis and optimization design for many kinds of 3-D radome.

  6. Design, Synthesis, Antifungal Activities and 3D-QSAR of New N,N'-Diacylhydrazines Containing 2,4-Dichlorophenoxy Moiety

    Directory of Open Access Journals (Sweden)

    Bao-Ju Li

    2013-11-01

    Full Text Available A series of new N,N'-diacylhydrazine derivatives were designed and synthesized. Their structures were verified by 1H-NMR, mass spectra (MS and elemental analysis. The antifungal activities of these N,N'-diacylhydrazines were evaluated. The bioassay results showed that most of these N,N'-diacylhydrazines showed excellent antifungal activities against Cladosporium cucumerinum, Corynespora cassiicola, Sclerotinia sclerotiorum, Erysiphe cichoracearum, and Colletotrichum orbiculare in vivo. The half maximal effective concentration (EC50 of one of the compounds was also determined, and found to be comparable with a commercial drug. To further investigate the structure–activity relationship, comparative molecular field analysis (CoMFA was performed on the basis of antifungal activity data. Both the steric and electronic field distributions of CoMFA are in good agreement in this study.

  7. Design, synthesis, antifungal activities and 3D-QSAR of new N,N'-diacylhydrazines containing 2,4-dichlorophenoxy moiety.

    Science.gov (United States)

    Sun, Na-Bo; Shi, Yan-Xia; Liu, Xing-Hai; Ma, Yi; Tan, Cheng-Xia; Weng, Jian-Quan; Jin, Jian-Zhong; Li, Bao-Ju

    2013-01-01

    A series of new N,N'-diacylhydrazine derivatives were designed and synthesized. Their structures were verified by 1H-NMR, mass spectra (MS) and elemental analysis. The antifungal activities of these N,N'-diacylhydrazines were evaluated. The bioassay results showed that most of these N,N'-diacylhydrazines showed excellent antifungal activities against Cladosporium cucumerinum, Corynespora cassiicola, Sclerotinia sclerotiorum, Erysiphe cichoracearum, and Colletotrichum orbiculare in vivo. The half maximal effective concentration (EC50) of one of the compounds was also determined, and found to be comparable with a commercial drug. To further investigate the structure-activity relationship, comparative molecular field analysis (CoMFA) was performed on the basis of antifungal activity data. Both the steric and electronic field distributions of CoMFA are in good agreement in this study. PMID:24189221

  8. Design, Synthesis, Antifungal Activities and 3D-QSAR of New N,N′-Diacylhydrazines Containing 2,4-Dichlorophenoxy Moiety

    Science.gov (United States)

    Sun, Na-Bo; Shi, Yan-Xia; Liu, Xing-Hai; Ma, Yi; Tan, Cheng-Xia; Weng, Jian-Quan; Jin, Jian-Zhong; Li, Bao-Ju

    2013-01-01

    A series of new N,N′-diacylhydrazine derivatives were designed and synthesized. Their structures were verified by 1H-NMR, mass spectra (MS) and elemental analysis. The antifungal activities of these N,N′-diacylhydrazines were evaluated. The bioassay results showed that most of these N,N′-diacylhydrazines showed excellent antifungal activities against Cladosporium cucumerinum, Corynespora cassiicola, Sclerotinia sclerotiorum, Erysiphe cichoracearum, and Colletotrichum orbiculare in vivo. The half maximal effective concentration (EC50) of one of the compounds was also determined, and found to be comparable with a commercial drug. To further investigate the structure–activity relationship, comparative molecular field analysis (CoMFA) was performed on the basis of antifungal activity data. Both the steric and electronic field distributions of CoMFA are in good agreement in this study. PMID:24189221

  9. Design, Synthesis, Antifungal Activities and 3D-QSAR of New N,N′-Diacylhydrazines Containing 2,4-Dichlorophenoxy Moiety

    OpenAIRE

    Bao-Ju Li; Jian-Zhong Jin; Jian-Quan Weng; Cheng-Xia Tan; Yi Ma; Xing-Hai Liu; Yan-Xia Shi; Na-Bo Sun

    2013-01-01

    A series of new N,N'-diacylhydrazine derivatives were designed and synthesized. Their structures were verified by 1H-NMR, mass spectra (MS) and elemental analysis. The antifungal activities of these N,N'-diacylhydrazines were evaluated. The bioassay results showed that most of these N,N'-diacylhydrazines showed excellent antifungal activities against Cladosporium cucumerinum, Corynespora cassiicola, Sclerotinia sclerotiorum, Erysiphe cichoracearum, and Colletotrichum orbiculare...

  10. Design, synthesis, biological activities, and 3D-QSAR of new N,N'-diacylhydrazines containing 2-(2,4-dichlorophenoxy)propane moiety.

    Science.gov (United States)

    Liu, Xing-Hai; Pan, Li; Ma, Yi; Weng, Jian-Quan; Tan, Cheng-Xia; Li, Yong-Hong; Shi, Yan-Xia; Li, Bao-Ju; Li, Zheng-Ming; Zhang, Yong-Gang

    2011-10-01

    A series of new N,N'-diacylhydrazine derivatives were synthesized efficiently under microwave irradiation. Their structures were characterized by (1) H NMR, MS, and elemental analysis. Various biological activities of these compounds were tested. Most of them exhibited higher herbicidal activities against dicotyledonous weeds than monocotyledonous weeds. In addition, favorable in vivo fungicidal activities were also found of these compounds against Cladosporium cucumerinum, Corynespora cassiicola, Sclerotinia sclerotiorum(Lib.)de Bary, Erysiphe cichoracearum, and Colletotrichum orbiculare (Berk aLMont) Arx. All compounds displayed excellent plant growth regulatory activities: 100% inhibition was achieved against the radicle growth of cucumber. To further investigate the structure-activity relationship, comparative molecular field analysis was performed on the basis of herbicidal activity data, resulting in a statistically reliable model with good predictive power (r(2) = 0.913, q(2) =0.556). Based on the calculation, five additional novel compounds were designed and synthesized. Satisfyingly, compound 4u displayed excellent herbicidal activity (94.7%) at 1500 g/ha, although it is less active than 2,4-D. Meanwhile, this compound also exhibited good fungicidal activity against C. orbiculare (Berk aLMont) Arx (82.16%). PMID:21816005

  11. Inverse Multifractal Analysis of Different Frame Types of Multiview 3D Video

    Directory of Open Access Journals (Sweden)

    A. Zeković

    2014-11-01

    Full Text Available In this paper, the results of multifractal characterization of multiview 3D video are presented. Analyses are performed for different views of multiview video and for different frame types of video. Multifractal analysis is performed by the histogram method. Due to the advantages of the selected method for determining the spectrum, the inverse multifractal analysis of multiview 3D video was also possible. A discussion of the results obtained by the inverse multifractal analysis of multiview 3D video is presented, taking into account the frame type and whether the original frames belong to the left or right view of multiview 3D video. In the analysis, publicly available multiview 3D video traces were used.

  12. Analysis of information for cerebrovascular disorders obtained by 3D MR imaging

    Energy Technology Data Exchange (ETDEWEB)

    Yoshikawa, Kohki [Tokyo Univ. (Japan). Inst. of Medical Science; Yoshioka, Naoki; Watanabe, Fumio; Shiono, Takahiro; Sugishita, Morihiro; Umino, Kazunori

    1995-12-01

    Recently, it becomes easy to analyze information obtained by 3D MR imaging due to remarkable progress of fast MR imaging technique and analysis tool. Six patients suffered from aphasia (4 cerebral infarctions and 2 bleedings) were performed 3D MR imaging (3D FLASH-TR/TE/flip angle; 20-50 msec/6-10 msec/20-30 degrees) and their volume information were analyzed by multiple projection reconstruction (MPR), surface rendering 3D reconstruction, and volume rendering 3D reconstruction using Volume Design PRO (Medical Design Co., Ltd.). Four of them were diagnosed as Broca`s aphasia clinically and their lesions could be detected around the cortices of the left inferior frontal gyrus. Another 2 patients were diagnosed as Wernicke`s aphasia and the lesions could be detected around the cortices of the left supramarginal gyrus. This technique for 3D volume analyses would provide quite exact locational information about cerebral cortical lesions. (author).

  13. Comprehensive Aerodynamic Analysis of a 10 MW Wind Turbine Rotor Using 3D CFD

    DEFF Research Database (Denmark)

    Zahle, Frederik; Bak, Christian; Sørensen, Niels N.;

    2014-01-01

    This article describes a comprehensive aerodynamic analysis carried out on the DTU 10 MW Reference Wind Turbine (DTU 10MW RWT), in which 3D CFD simulations were used to analyse the rotor performance and derive airfoil aerodynamic characteristics for use in aero-elastic simulation tools. The 3D CFD...... airfoil data derived using the Azimuthal Averaging Technique (AAT) was compared to airfoil data based on 2D CFD simulations on airfoil sections in combination with an array of 3D-correction engineering models, which indicated that the model by Chaviaropoulos and Hansen was in best agreement with the 3D...... CFD predictions. BEM simulations on the DTU 10MW RWT using the AAT-based airfoil data were carried out and compared to BEM simulations using the original airfoil data and the 3D CFD results, which showed clear improvements, particularly on the inner part of the rotor. Finally, 3D unsteady Detached...

  14. A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton

    Directory of Open Access Journals (Sweden)

    Bakhtiyor F. Rasulev

    2004-12-01

    Full Text Available A QSAR toxicity analysis has been performed for a series of 19 alkaloids with the lycoctonine skeleton. GA-MLRA (Genetic Algorithm combined with Multiple Linear Regression Analysis technique was applied for the generation of two types of QSARs: first, models containing exclusively 3D-descriptors and second, models consisting of physicochemical descriptors. As expected, 3D-descriptor QSARs have better statistical fits. Physicochemical-descriptor containing models, that are in a good agreement with the mode of toxic action exerted by the alkaloids studied, have also been identified and discussed. In particular, TPSA (Topological Polar Surface Area and nC=O (number of –C(O– fragments parameters give the best statistically significant mono- and bidescriptor models (when combined with lipophilicity, MlogP confirming the importance of H-bonding capability of the alkaloids for binding at the receptor site.

  15. Analysis of the 3d9ns (n = 5, 6), 3d95p, 3d94f and 3d84s4p configurations of five times ionized arsenic (As VI)

    International Nuclear Information System (INIS)

    The spectrum of arsenic was photographed in the 100-1250 A region on grazing and normal incidence spectrographs. The spectrum of As VI was extended. Seven out of eight levels of the 3d95s and 6s configurations, 12 out of 12 levels of the 3d95p configuration, 13 out of 20 levels of the 3d94f configuration and 35 levels belonging to the 3d94s4p configuration have been established. Least-Square-Fitted parametric calculations involving configuration interactions both in even and odd parity systems were carried out to adequately interpret the spectrum. One hundred and thirty-two additional lines were classified in the As VI spectrum. A new value of the ionization limit was obtained. Thus, the 3d92D5/2 ground level in As VII lies 977500 cm-1 (121.17 eV) above the As VI ground state. (orig.)

  16. 3D neutronic/thermal-hydraulic coupled analysis of MYRRHA

    Energy Technology Data Exchange (ETDEWEB)

    Vazquez, M.; Martin-Fuertes, F. [CIEMAT, Avda. Complutense 40, 28040 Madrid (Spain)

    2012-07-01

    The current tendency in multiphysics calculations applied to reactor physics is the use of already validated computer codes, coupled by means of an iterative approach. In this paper such an approach is explained concerning neutronics and thermal-hydraulics coupled analysis with MCNPX and COBRA-IV codes using a driver program and file exchange between codes. MCNPX provides the neutronic analysis of heterogeneous nuclear systems, both in critical and subcritical states, while COBRA-IV is a subchannel code that can be used for rod bundles or core thermal-hydraulics analysis. In our model, the MCNP temperature dependence of nuclear data is handled via pseudo-material approach, mixing pre-generated cross section data set to obtain the material with the desired cross section temperature. On the other hand, COBRA-IV has been updated to allow for the simulation of liquid metal cooled reactors. The coupled computational tool can be applied to any geometry and coolant, as it is the case of single fuel assembly, at pin-by-pin level, or full core simulation with the average pin of each fuel-assembly. The coupling tool has been applied to the critical core layout of the SCK-CEN MYRRHA concept, an experimental LBE cooled fast reactor presently in engineering design stage. (authors)

  17. Stereo Scene Flow for 3D Motion Analysis

    CERN Document Server

    Wedel, Andreas

    2011-01-01

    This book presents methods for estimating optical flow and scene flow motion with high accuracy, focusing on the practical application of these methods in camera-based driver assistance systems. Clearly and logically structured, the book builds from basic themes to more advanced concepts, culminating in the development of a novel, accurate and robust optic flow method. Features: reviews the major advances in motion estimation and motion analysis, and the latest progress of dense optical flow algorithms; investigates the use of residual images for optical flow; examines methods for deriving mot

  18. Multiscale 3D shape analysis using spherical wavelets.

    Science.gov (United States)

    Nain, Delphine; Haker, Steven; Bobick, Aaron; Tannenbaum, Allen R

    2005-01-01

    Shape priors attempt to represent biological variations within a population. When variations are global, Principal Component Analysis (PCA) can be used to learn major modes of variation, even from a limited training set. However, when significant local variations exist, PCA typically cannot represent such variations from a small training set. To address this issue, we present a novel algorithm that learns shape variations from data at multiple scales and locations using spherical wavelets and spectral graph partitioning. Our results show that when the training set is small, our algorithm significantly improves the approximation of shapes in a testing set over PCA, which tends to oversmooth data. PMID:16685992

  19. Limit Analysis of 3D Reinforced Concrete Beam Elements

    DEFF Research Database (Denmark)

    Larsen, Kasper P.; Nielsen, Leif Otto; Poulsen, Peter Noe

    2012-01-01

    A new finite-element framework for lower-bound limit analysis of reinforced concrete beams, subjected to loading in three dimensions, is presented. The method circumvents the need for a direct formulation of a complex section-force-based yield criterion by creating a discrete representation...... Coulomb criterion is applied to the concrete stresses. The modified Coulomb criterion is approximated using second-order cone programming for improved performance over implementations using semidefinite programming. The element is verified by comparing the numerical results with analytical solutions....

  20. Sub aquatic 3D visualization and temporal analysis utilizing ArcGIS online and 3D applications

    Science.gov (United States)

    We used 3D Visualization tools to illustrate some complex water quality data we’ve been collecting in the Great Lakes. These data include continuous tow data collected from our research vessel the Lake Explorer II, and continuous water quality data collected from an autono...

  1. Solar Burst Analysis with 3D Loop Models

    CERN Document Server

    Costa, Joaquim E R; Pinto, Tereza S N; Melnikov, Victor F

    2013-01-01

    A sample of Nobeyama flares was selected and analyzed using loop model for important flare parameters. The model for the flaring region consists of a three dimensional dipolar magnetic field, and spatial distributions of non-thermal electrons. We constructed a database by calculating the flare microwave emission for a wide range of these parameters. Out of this database with more than 5,000 cases we extracted general flare properties by comparing the observed and calculated microwave spectra. The analysis of NoRP data was mostly based in the center-to-limb variation of the flare properties with looptop and footpoint electron distributions and for NoRH maps on the resultant distribution of emission. One important aspect of this work is the comparison of the analysis of a flare using an inhomogeneous source model and a simplistic homogeneous source model. Our results show clearly that the homogeneous source hypothesis is not appropriate to describe the possible flare geometry and its use can easily produce misl...

  2. Galerkin Boundary Integral Analysis for the 3D Helmholtz Equation

    Energy Technology Data Exchange (ETDEWEB)

    Swager, Melissa [Emporia State University; Gray, Leonard J [ORNL; Nintcheu Fata, Sylvain [ORNL

    2010-01-01

    A linear element Galerkin boundary integral analysis for the three-dimensional Helmholtz equation is presented. The emphasis is on solving acoustic scattering by an open (crack) surface, and to this end both a dual equation formulation and a symmetric hypersingular formulation have been developed. All singular integrals are defined and evaluated via a boundary limit process, facilitating the evaluation of the (finite) hypersingular Galerkin integral. This limit process is also the basis for the algorithm for post-processing of the surface gradient. The analytic integrations required by the limit process are carried out by employing a Taylor series expansion for the exponential factor in the Helmholtz fundamental solutions. For the open surface, the implementations are validated by comparing the numerical results obtained by using the two different methods.

  3. Time-Domain Analysis for 3-D Moored Systems

    Institute of Scientific and Technical Information of China (English)

    肖越; 王言英

    2004-01-01

    In the paper, a comprehensive numerical study on the moored system is performed in time domain. The moored system, which is composed of the floating body sub-system and the mooring line sub-system, is calculated as a whole system by coupling. A time-domain method is applied to the analysis of the mooring line sub-system, and at the same time, an indirect time-domain method translated from frequency-domain to time-domain is developed to calculate the floating body sub-system. In the end, an FPSO vessel is calculated as a numerical example by the present method. A comparison of the result of the model test and that of the numerical method indicates that the present method is exact and effective.

  4. 3D nuclear track analysis by digital holographic microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Palacios, F. [Universidad de Oriente, Santiago de Cuba (Cuba); Palacios Fernandez, D., E-mail: danpalacios@cantv.ne [Universidad Simon Bolivar, P.O. 89000, Caracas 1080 (Venezuela, Bolivarian Republic of); Ricardo, J.; Palacios, G.F. [Universidad de Oriente, Santiago de Cuba (Cuba); Sajo-Bohus, L. [Universidad Simon Bolivar, P.O. 89000, Caracas 1080 (Venezuela, Bolivarian Republic of); Goncalves, E. [Polytechnical School, Sao Paulo University (USP) (Brazil); Valin, J.L. [Instituto Politecnico Superior ' Jose Antonio Echeverria' , Habana (Cuba); Monroy, F.A. [Universidad Nacional de Colombia, Sede Bogota (Colombia)

    2011-01-15

    A new method, based on Digital Holographic Microscopy (DHM), to visualize and to analyze etched tracks in SSNTD has been developed. The proposed method is based on the possibility of the digital holography to perform whole reconstruction of the recorded wave front, so that phase and intensity distribution at a plane located between the object and recording plane and along the reconstructed image of the object can be determined. In a DHM system, the back focal plane of the lens can be reconstructed so that complex amplitudes of the Fraunhofer diffraction of light distribution across the object can be known. With the knowledge and manipulation of the components of this plane is possible to design different methods of image analysis. In this paper, the DHM method was applied to determine the track parameters in CR-39 detectors, showing that most of studies carried out with Confocal Microscopy and Atomic Force Microscopy could be also done, with the sufficient exactitude and precision, but in a simpler and more economic way. The developed microholographic method provides a new alternative procedure that overcomes the current techniques at least in technological simplicity.

  5. 3D nuclear track analysis by digital holographic microscopy

    International Nuclear Information System (INIS)

    A new method, based on Digital Holographic Microscopy (DHM), to visualize and to analyze etched tracks in SSNTD has been developed. The proposed method is based on the possibility of the digital holography to perform whole reconstruction of the recorded wave front, so that phase and intensity distribution at a plane located between the object and recording plane and along the reconstructed image of the object can be determined. In a DHM system, the back focal plane of the lens can be reconstructed so that complex amplitudes of the Fraunhofer diffraction of light distribution across the object can be known. With the knowledge and manipulation of the components of this plane is possible to design different methods of image analysis. In this paper, the DHM method was applied to determine the track parameters in CR-39 detectors, showing that most of studies carried out with Confocal Microscopy and Atomic Force Microscopy could be also done, with the sufficient exactitude and precision, but in a simpler and more economic way. The developed microholographic method provides a new alternative procedure that overcomes the current techniques at least in technological simplicity.

  6. Global stability analysis of turbulent 3D wakes

    Science.gov (United States)

    Rigas, Georgios; Sipp, Denis; Juniper, Matthew

    2015-11-01

    At low Reynolds numbers, corresponding to laminar and transitional regimes, hydrodynamic stability theory has aided the understanding of the dynamics of bluff body wake-flows and the application of effective control strategies. However, flows of fundamental importance to many industries, in particular the transport industry, involve high Reynolds numbers and turbulent wakes. Despite their turbulence, such wake flows exhibit organisation which is manifested as coherent structures. Recent work has shown that the turbulent coherent structures retain the shape of the symmetry-breaking laminar instabilities and only those manifest as large-scale structures in the near wake (Rigas et al., JFM vol. 750:R5 2014, JFM vol. 778:R2 2015). Based on the findings of the persistence of the laminar instabilities at high Reynolds numbers, we investigate the global stability characteristics of a turbulent wake generated behind a bluff three-dimensional axisymmetric body. We perform a linear global stability analysis on the experimentally obtained mean flow and we recover the dynamic characteristics and spatial structure of the coherent structures, which are linked to the transitional instabilities. A detailed comparison of the predictions with the experimental measurements will be provided.

  7. Detailed 3-D nuclear analysis of ITER blanket modules

    Energy Technology Data Exchange (ETDEWEB)

    Bohm, T.D., E-mail: tdbohm@wisc.edu [University of Wisconsin-Madison, Madison, WI (United States); Sawan, M.E.; Marriott, E.P.; Wilson, P.P.H. [University of Wisconsin-Madison, Madison, WI (United States); Ulrickson, M.; Bullock, J. [Sandia National Laboratories, Albuquerque, NM (United States)

    2014-10-15

    In ITER, the blanket modules (BM) are arranged around the plasma to provide thermal and nuclear shielding for the vacuum vessel (VV), magnets, and other components. As a part of the BM design process, nuclear analysis is required to determine the level of nuclear heating, helium production, and radiation damage in the BM. Additionally, nuclear heating in the VV is also important for assessing the BM design. We used the CAD based DAG-MCNP5 transport code to analyze detailed models inserted into a 40-degree partially homogenized ITER global model. The regions analyzed include BM01, the neutral beam injection (NB) region, and the upper port region. For BM01, the results show that He production meets the limit necessary for re-welding, and the VV heating behind BM01 is acceptable. For the NBI region, the VV nuclear heating behind the NB region exceeds the design limit by a factor of two. For the upper port region, the nuclear heating of the VV exceeds the design limit by up to 20%. The results presented in this work are being used to modify the BM design in the cases where limits are exceeded.

  8. Compatibility analysis of 3D printer resin for biological applications

    KAUST Repository

    Sivashankar, Shilpa

    2016-08-30

    The salient features of microfluidics such as reduced cost, handling small sample and reagent volumes and less time required to fabricate the devices has inspired the present work. The incompatibility of three-dimensional printer resins in their native form and the method to improve their compatibility to many biological processes via surface modification are reported. The compatibility of the material to build microfluidic devices was evaluated in three different ways: (i) determining if the ultraviolet (UV) cured resin inhibits the polymerase chain reaction (PCR), i.e. testing devices for PCR compatibility; (ii) observing agglutination complex formed on the surface of the UV cured resin when anti-C-reactive protein (CRP) antibodies and CRP proteins were allowed to agglutinate; and (iii) by culturing human embryonic kidney cell line cells and testing for its attachment and viability. It is shown that only a few among four in its native form could be used for fabrication of microchannels and that had the least effect on biological molecules that could be used for PCR and protein interactions and cells, whereas the others were used after treating the surface. Importance in building lab-on-chip/micrototal analysis systems and organ-on-chip devices is found.

  9. QSAR Studies on Influenza Neuraminidase Inhibitors——Acylthiourea Analogue

    Institute of Scientific and Technical Information of China (English)

    JING Ju-Hua; LIANG Gui-Zhao; MEI Hu; ZHANG Qiao-Xia; LI Zhi-Liang; LV Feng-Lin

    2009-01-01

    The quantitative structure-activity relationship (QSAR) of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) to describe their chemical structures. The descriptors obtained were screened by stepwise multiple regression (SMR) and a partial least-squares (PLS) regression model was built. The correlation coefficient r2 of the established model and Leave-One-Out (LOP) Cross-Validation (CV) correlation coefficient q2 are 0.624 and 0.409, respectively. The model has favorable stability and good prediction capability, and further QSAR analysis showed that hydrophobic interaction has the most important effect on the activity of acylthiourea analogue and 3D-HoVAIF was applicable to the molecular structural characterization and biologicalactivity prediction.

  10. Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase.

    Science.gov (United States)

    Andersson, C David; Hillgren, J Mikael; Lindgren, Cecilia; Qian, Weixing; Akfur, Christine; Berg, Lotta; Ekström, Fredrik; Linusson, Anna

    2015-03-01

    Scientific disciplines such as medicinal- and environmental chemistry, pharmacology, and toxicology deal with the questions related to the effects small organic compounds exhort on biological targets and the compounds' physicochemical properties responsible for these effects. A common strategy in this endeavor is to establish structure-activity relationships (SARs). The aim of this work was to illustrate benefits of performing a statistical molecular design (SMD) and proper statistical analysis of the molecules' properties before SAR and quantitative structure-activity relationship (QSAR) analysis. Our SMD followed by synthesis yielded a set of inhibitors of the enzyme acetylcholinesterase (AChE) that had very few inherent dependencies between the substructures in the molecules. If such dependencies exist, they cause severe errors in SAR interpretation and predictions by QSAR-models, and leave a set of molecules less suitable for future decision-making. In our study, SAR- and QSAR models could show which molecular sub-structures and physicochemical features that were advantageous for the AChE inhibition. Finally, the QSAR model was used for the prediction of the inhibition of AChE by an external prediction set of molecules. The accuracy of these predictions was asserted by statistical significance tests and by comparisons to simple but relevant reference models.

  11. Model and numerical analysis of 3D corrosion layer of reinforced concrete structure

    Institute of Scientific and Technical Information of China (English)

    李永和; 葛修润

    2003-01-01

    Under the assumption that the corrosion at the end of steel bolt or steel bar is shaped like the contour line of ellipsoid, a mathematic model and formulas of calculating the thickness of corrosion layer at arbitrary point are presented in this paper. Then regarding the arbitrary points of 3D corrosion layer as patch element model of fictitious displacement discontinuity, we propose the basic solution of 3D problem of the patch element acting on discontinuous displacement. With three basic assumptions of the corrosion layer, we set up the 3D numerical discreted model, and derive the stress boundary equation for fictitious corrosion layer of 3D numerical analysis. We also make the numerical stimulating calculation of the shotcrete structure at some lane using 3D finite element method. The results show that this method is effective and reasonable.

  12. QSAR Analysis of Some Antagonists for p38 map kinase Using Combination of Principal Component Analysis and Artificial Intelligence.

    Science.gov (United States)

    Doosti, Elham; Shahlaei, Mohsen

    2015-01-01

    Quantitative relationships between structures of a set of p38 map kinase inhibitors and their activities were investigated by principal component regression (PCR) and principal componentartificial neural network (PC-ANN). Latent variables (called components) generated by principal component analysis procedure were applied as the input of developed Quantitative structure- activity relationships (QSAR) models. An exact study of predictability of PCR and PC-ANN showed that the later model has much higher ability to calculate the biological activity of the investigated molecules. Also, experimental and estimated biological activities of compounds used in model development step have indicated a good correlation. Obtained results show that a non-linear model explaining the relationship between the pIC50s and the calculated principal components (that extract from structural descriptors of the studied molecules) is superior than linear model. Some typical figures of merit for QSAR studies explaining the accuracy and predictability of the suggested models were calculated. Therefore, to design novel inhibitors of p38 map kinase with high potency and low undesired effects the developed QSAR models were used to estimate biological pIC50 of the studied compounds.

  13. Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

    Directory of Open Access Journals (Sweden)

    Kim Sunghwan

    2012-11-01

    Full Text Available Abstract Background To improve the utility of PubChem, a public repository containing biological activities of small molecules, the PubChem3D project adds computationally-derived three-dimensional (3-D descriptions to the small-molecule records contained in the PubChem Compound database and provides various search and analysis tools that exploit 3-D molecular similarity. Therefore, the efficient use of PubChem3D resources requires an understanding of the statistical and biological meaning of computed 3-D molecular similarity scores between molecules. Results The present study investigated effects of employing multiple conformers per compound upon the 3-D similarity scores between ten thousand randomly selected biologically-tested compounds (10-K set and between non-inactive compounds in a given biological assay (156-K set. When the “best-conformer-pair” approach, in which a 3-D similarity score between two compounds is represented by the greatest similarity score among all possible conformer pairs arising from a compound pair, was employed with ten diverse conformers per compound, the average 3-D similarity scores for the 10-K set increased by 0.11, 0.09, 0.15, 0.16, 0.07, and 0.18 for STST-opt, CTST-opt, ComboTST-opt, STCT-opt, CTCT-opt, and ComboTCT-opt, respectively, relative to the corresponding averages computed using a single conformer per compound. Interestingly, the best-conformer-pair approach also increased the average 3-D similarity scores for the non-inactive–non-inactive (NN pairs for a given assay, by comparable amounts to those for the random compound pairs, although some assays showed a pronounced increase in the per-assay NN-pair 3-D similarity scores, compared to the average increase for the random compound pairs. Conclusion These results suggest that the use of ten diverse conformers per compound in PubChem bioassay data analysis using 3-D molecular similarity is not expected to increase the separation of non

  14. The Relevant Domestic Flavonoids and Its Derivatives of 2D-QSAR and 3D-QSAR Research Progress%国内有关黄酮类化合物及其衍生物的2D-QSAR和3D-QSAR研究进展

    Institute of Scientific and Technical Information of China (English)

    施海枫; 刘永香; 涂文通

    2013-01-01

    天然黄酮类化合物在自然界中分布广泛,因其具有抗癌、抗氧化、抗病毒等等众多生物活性,一直以来都是人们关注和研究的热点.但由于其具有溶解性差、生物利用度低等缺点,对天然黄酮类化合物的结构修饰的研究十分必要.利用计算机药物辅助软件对黄酮类化合物进行2D-QSAR和3D-QSAR理论研究,为黄酮类化合物的分子结构修饰提供重要的理论指导.近来,2D-QSAR和3D-QSAR的研究方法已成为实验合成研究的重要依据和常规方法.

  15. Suspected feigned knee extensor weakness: usefulness of 3D gait analysis. Case report.

    Science.gov (United States)

    Chaler, Joaquim; Müller, Bertram; Maiques, Anna; Pujol, Eduard

    2010-07-01

    The purpose of the present case report is to show the potential for use of 3D gait analysis as an assessment method of feigned muscle weakness. We describe a patient complaining of right leg pain and weakness. Physical examination showed severe quadriceps muscle weakness in a highly abnormal gait pattern context. Conventional diagnostic workup did not show any relevant findings. Three-dimensional (3D) gait analysis was performed with a 3D motion capture system. Joint angles, internal moments and powers were computed from the motion data. Lower leg muscle surface-electromyography was also performed. During the late stance phase, flexor moment and negative power peaks (indicating eccentric knee extensor activity) were generated in the knee, together with relevant Rectus femoris activity. All findings were highly inconsistent with true quadriceps weakness and gave objective ground to suspect insincerity of patient complaints. 3D gait analysis might be a valuable clinical assessment tool in suspected feigned lower limb muscle weakness.

  16. Comparative QSAR Analysis of 3,5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models.

    Science.gov (United States)

    Edraki, Najmeh; Das, Umashankar; Hemateenejad, Bahram; Dimmock, Jonathan R; Miri, Ramin

    2016-01-01

    1-[4-(2-Alkylaminoethoxy) phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. These compounds demonstrate low micromolar to submicromolar IC50 values against human Molt 4/C8 and CEM T-lymphocytes and murine leukemia L1210 cells. In this study, a comparative QSAR investigation was performed on a series of 3,5-bis (arylidene)-4-piperidones using different chemometric tools to develop the best predictive models for further development of analogs with improved cytotoxicity. All the QSAR models were validated by internal validation tests. The QSAR models obtained by GA-PLS method were considered the best as compared to MLR method. The best QSAR model obtained by GA-PLS analysis on L1210, CEM and Molt4/C8 demonstrated good predictively with R(2) pred values ranging from 0.94-0.80. Molecular density, topological (X2A) and geometrical indices of the molecules were found to be the most important factors for determining cytotoxic properties. PMID:27642313

  17. Static and dynamic stability analysis using 3D-DDA with incision body scheme

    Institute of Scientific and Technical Information of China (English)

    Wang Jianquan; Lin Gao; Liu Jun

    2006-01-01

    Discontinuous deformation analysis (DDA) provides a powerful numerical tool for the analysis of discontinuous media. This method has been widely applied to the 2D analysis of discontinuous deformation. However, it is hindered from analyzing 3D rock engineering problems mainly due to the lack of reliable 3D contact detection algorithms for polyhedra.Contact detection is a key in 3-D DDA analysis. The limitations and advantages of existing contact detection schemes are discussed in this paper, and a new approach, called the incision body (IB), is proposed, taking into account the advantages of the existing methods. A computer code 3DIB, which uses the IB scheme as a 3D contact detection algorithm, was programmed with Visual C++. Static and dynamic stability analysis for three realistic engineering problems has been carried out. Furthermore, the focus is on studying the stability of a gravity dam on jointed rock foundation and dynamic stability of a fractured gravity dam subject to earthquake shaking. The simulation results show that the program 3DIB and incision body scheme are capable of detecting 3D block contacts correctly and hence simulating the open-close and slide process of jointed block masses. In addition, the code 3DIB could provide an effective tool for evaluating the safety of 3D dam structures, which is quite important for engineering problems.

  18. A 3D-video-based computerized analysis of social and sexual interactions in rats.

    Directory of Open Access Journals (Sweden)

    Jumpei Matsumoto

    Full Text Available A large number of studies have analyzed social and sexual interactions between rodents in relation to neural activity. Computerized video analysis has been successfully used to detect numerous behaviors quickly and objectively; however, to date only 2D video recording has been used, which cannot determine the 3D locations of animals and encounters difficulties in tracking animals when they are overlapping, e.g., when mounting. To overcome these limitations, we developed a novel 3D video analysis system for examining social and sexual interactions in rats. A 3D image was reconstructed by integrating images captured by multiple depth cameras at different viewpoints. The 3D positions of body parts of the rats were then estimated by fitting skeleton models of the rats to the 3D images using a physics-based fitting algorithm, and various behaviors were recognized based on the spatio-temporal patterns of the 3D movements of the body parts. Comparisons between the data collected by the 3D system and those by visual inspection indicated that this system could precisely estimate the 3D positions of body parts for 2 rats during social and sexual interactions with few manual interventions, and could compute the traces of the 2 animals even during mounting. We then analyzed the effects of AM-251 (a cannabinoid CB1 receptor antagonist on male rat sexual behavior, and found that AM-251 decreased movements and trunk height before sexual behavior, but increased the duration of head-head contact during sexual behavior. These results demonstrate that the use of this 3D system in behavioral studies could open the door to new approaches for investigating the neuroscience of social and sexual behavior.

  19. STEREOLOGY AND 3D MICROSCOPY: USEFUL ALTERNATIVES OR COMPETITORS IN THE QUANTITATIVE ANALYSIS OF MICROSTRUCTURES?

    Directory of Open Access Journals (Sweden)

    Hans Eckart Exner

    2011-05-01

    Full Text Available With the rapid development of modern techniques for producing 3D images, the assessment of 3D geometry from 2D sections of projections by stereological methods seems to become more and more redundant. The paper aims to show the limits of the two approaches and to outline their relative advantages in practical applications. It is concluded that, for a large variety of applications, classical stereological methods are the most effective way to characterize 3D geometry of irregular microstructures. The basic equations for useful global (field parameters are summarized and their assessment by manual techniques is indicated. For other types of applications asking for complex parameters like shape, arrangement or size distribution, preference should be given to direct 3D measurements. Parameters obtained by 2D analysis of sections or projections are useful for comparison purposes, for empirical correlation analysis or for fingerprinting-type description. Field and feature parameters and the problems of data reductions are discussed.

  20. Quantitative data analysis methods for 3D microstructure characterization of Solid Oxide Cells

    DEFF Research Database (Denmark)

    Jørgensen, Peter Stanley

    the microstructure. The methods are exemplied by the analysis of Ni-YSZ and LSC-CGO electrode samples. Automatic methods for preprocessing the raw 3D image data are developed. The preprocessing steps correct for errors introduced by the image acquisition by the focused ion beam serial sectioning. Alignment...... for gaining further fundamental understanding of how microstructure affects performance. In this work, methods for automatic 3D characterization of microstructure are studied: from the acquisition of 3D image data by focused ion beam tomography to the extraction of quantitative measures that characterize...... of the individual image slices is performed by automatic detection of ducial marks. Uneven illumination is corrected by tting hypersurfaces to the spatial intensity variation in the 3D image data. Routine use of quantitative three dimensional analysis of microstructure is generally restricted by the time consuming...

  1. A 3D sparse motion field filtering for quantitative analysis of fascial layers mobility based on 3D ultrasound scans.

    Science.gov (United States)

    Turini, G; Condino, S; Stecco, A; Ferrari, V; Ferrari, M; Gesi, M

    2015-08-01

    In the last few years, there has been an increasing interest in the role of deep fascia mobility in musculoskeletal dynamics and chronic pain mechanisms. In a previous paper we presented an innovative semiautomatic approach to evaluate the 3D motion of the fascia using ultrasound (US) imaging, generating a sparse deformation vector field. This paper presents an improvement of our original method, focusing on the filtering of the sparse vector field and its validation. Moreover, in order to evaluate the performance of the algorithm, a method is proposed to generate synthetic deformation vector fields, including: expansion, rotation, horizontal shear, and oblique shear components. Preliminary tests on the final synthetic deformation vector fields showed promising results. Further experiments are required in order to optimize the tuning of the algorithm.

  2. 3D photography in the objective analysis of volume augmentation including fat augmentation and dermal fillers.

    Science.gov (United States)

    Meier, Jason D; Glasgold, Robert A; Glasgold, Mark J

    2011-11-01

    The authors present quantitative and objective 3D data from their studies showing long-term results with facial volume augmentation. The first study analyzes fat grafting of the midface and the second study presents augmentation of the tear trough with hyaluronic filler. Surgeons using 3D quantitative analysis can learn the duration of results and the optimal amount to inject, as well as showing patients results that are not demonstrable with standard, 2D photography. PMID:22004863

  3. Quantitative Analysis and Modeling of 3-D TSV-Based Power Delivery Architectures

    Science.gov (United States)

    He, Huanyu

    As 3-D technology enters the commercial production stage, it is critical to understand different 3-D power delivery architectures on the stacked ICs and packages with through-silicon vias (TSVs). Appropriate design, modeling, analysis, and optimization approaches of the 3-D power delivery system are of foremost significance and great practical interest to the semiconductor industry in general. Based on fundamental physics of 3-D integration components, the objective of this thesis work is to quantitatively analyze the power delivery for 3D-IC systems, develop appropriate physics-based models and simulation approaches, understand the key issues, and provide potential solutions for design of 3D-IC power delivery architectures. In this work, a hybrid simulation approach is adopted as the major approach along with analytical method to examine 3-D power networks. Combining electromagnetic (EM) tools and circuit simulators, the hybrid approach is able to analyze and model micrometer-scale components as well as centimeter-scale power delivery system with high accuracy and efficiency. The parasitic elements of the components on the power delivery can be precisely modeled by full-wave EM solvers. Stack-up circuit models for the 3-D power delivery networks (PDNs) are constructed through a partition and assembly method. With the efficiency advantage of the SPICE circuit simulation, the overall 3-D system power performance can be analyzed and the 3-D power delivery architectures can be evaluated in a short computing time. The major power delivery issues are the voltage drop (IR drop) and voltage noise. With a baseline of 3-D power delivery architecture, the on-chip PDNs of TSV-based chip stacks are modeled and analyzed for the IR drop and AC noise. The basic design factors are evaluated using the hybrid approach, such as the number of stacked chips, the number of TSVs, and the TSV arrangement. Analytical formulas are also developed to evaluate the IR drop in 3-D chip stack in

  4. Sensitivity Analysis of the Scattering-Based SARBM3D Despeckling Algorithm.

    Science.gov (United States)

    Di Simone, Alessio

    2016-01-01

    Synthetic Aperture Radar (SAR) imagery greatly suffers from multiplicative speckle noise, typical of coherent image acquisition sensors, such as SAR systems. Therefore, a proper and accurate despeckling preprocessing step is almost mandatory to aid the interpretation and processing of SAR data by human users and computer algorithms, respectively. Very recently, a scattering-oriented version of the popular SAR Block-Matching 3D (SARBM3D) despeckling filter, named Scattering-Based (SB)-SARBM3D, was proposed. The new filter is based on the a priori knowledge of the local topography of the scene. In this paper, an experimental sensitivity analysis of the above-mentioned despeckling algorithm is carried out, and the main results are shown and discussed. In particular, the role of both electromagnetic and geometrical parameters of the surface and the impact of its scattering behavior are investigated. Furthermore, a comprehensive sensitivity analysis of the SB-SARBM3D filter against the Digital Elevation Model (DEM) resolution and the SAR image-DEM coregistration step is also provided. The sensitivity analysis shows a significant robustness of the algorithm against most of the surface parameters, while the DEM resolution plays a key role in the despeckling process. Furthermore, the SB-SARBM3D algorithm outperforms the original SARBM3D in the presence of the most realistic scattering behaviors of the surface. An actual scenario is also presented to assess the DEM role in real-life conditions. PMID:27347971

  5. 3D thermo-chemical-mechanical analysis of the pultrusion process

    DEFF Research Database (Denmark)

    Baran, Ismet; Hattel, Jesper Henri; Tutum, Cem C.

    2013-01-01

    In the present study, a 3D Eulerian thermo-chemical analysis is sequentially coupled with a 3D Lagrangian quasi static mechanical analysis of the pultrusion process. The temperature and degree of cure profiles at the steady state are first calculated in the thermo-chemical analysis....... In the mechanical analysis, the developments of the process induced stresses and distortions during the process are predicted using the already obtained temperature and degree of cure profiles together with the glass transition temperature. The predictions of the transverse transient stresses and distortions...... are found to be similar as compared to the available data in the literature. Using the proposed 3D mechanical analysis, different mechanical behaviour is obtained for the longitudinal stress development as distinct from the stress development in the transverse directions. Even though the matrix material...

  6. Detection of Connective Tissue Disorders from 3D Aortic MR Images Using Independent Component Analysis

    DEFF Research Database (Denmark)

    Hansen, Michael Sass; Zhao, Fei; Zhang, Honghai;

    2006-01-01

    A computer-aided diagnosis (CAD) method is reported that allows the objective identification of subjects with connective tissue disorders from 3D aortic MR images using segmentation and independent component analysis (ICA). The first step to extend the model to 4D (3D + time) has also been taken....... ICA is an effective tool for connective tissue disease detection in the presence of sparse data using prior knowledge to order the components, and the components can be inspected visually. 3D+time MR image data sets acquired from 31 normal and connective tissue disorder subjects at end-diastole (R......-wave peak) and at 45\\$\\backslash\\$% of the R-R interval were used to evaluate the performance of our method. The automated 3D segmentation result produced accurate aortic surfaces covering the aorta. The CAD method distinguished between normal and connective tissue disorder subjects with a classification...

  7. 2D and 3D stability analysis of slurry trench in frictional/cohesive soil

    Institute of Scientific and Technical Information of China (English)

    Chang-yu HAN; Jin-jian CHEN; Jian-hua WANG; Xiao-he XIA

    2013-01-01

    A 2D and 3D kinematically admissible rotational failure mechanism is presented for homogeneous slurry trenches in frictional/cohesive soils.Analytical approaches are derived to obtain the upper bounds on slurry trench stability in the strict framework of limit analysis.It is shown that the factor of safety from a 3D analysis will be greater than that from a 2D analysis.Compared with the limit equilibrium method,the limit analysis method yields an unconservative estimate on the safety factors.A set of examples are presented in a wide range of parameters for 2D and 3D homogeneous slurry trenches.The factor of safety increases with increasing slurry and soil bulk density ratio,cohesion,friction angle,and with decreasing slurry level depth and trench depth ratio,trench width and depth ratio.It is convenient to assess the safety for the homogeneous slurry trenches in practical applications.

  8. 3D finite element analysis of porous Ti-based alloy prostheses.

    Science.gov (United States)

    Mircheski, Ile; Gradišar, Marko

    2016-11-01

    In this paper, novel designs of porous acetabular cups are created and tested with 3D finite element analysis (FEA). The aim is to develop a porous acetabular cup with low effective radial stiffness of the structure, which will be near to the architectural and mechanical behavior of the natural bone. For the realization of this research, a 3D-scanner technology was used for obtaining a 3D-CAD model of the pelvis bone, a 3D-CAD software for creating a porous acetabular cup, and a 3D-FEA software for virtual testing of a novel design of the porous acetabular cup. The results obtained from this research reveal that a porous acetabular cup from Ti-based alloys with 60 ± 5% porosity has the mechanical behavior and effective radial stiffness (Young's modulus in radial direction) that meet and exceed the required properties of the natural bone. The virtual testing with 3D-FEA of a novel design with porous structure during the very early stage of the design and the development of orthopedic implants, enables obtaining a new or improved biomedical implant for a relatively short time and reduced price. PMID:27015664

  9. Spatial and temporal analysis of DIII-D 3D magnetic diagnostic data

    Science.gov (United States)

    Strait, E. J.; King, J. D.; Hanson, J. M.; Logan, N. C.

    2016-11-01

    An extensive set of magnetic diagnostics in DIII-D is aimed at measuring non-axisymmetric "3D" features of tokamak plasmas, with typical amplitudes ˜10-3 to 10-5 of the total magnetic field. We describe hardware and software techniques used at DIII-D to condition the individual signals and analysis to estimate the spatial structure from an ensemble of discrete measurements. Applications of the analysis include detection of non-rotating MHD instabilities, plasma control, and validation of MHD stability and 3D equilibrium models.

  10. Statistical 2D and 3D shape analysis using Non-Euclidean Metrics

    DEFF Research Database (Denmark)

    Larsen, Rasmus; Hilger, Klaus Baggesen; Wrobel, Mark Christoph

    2002-01-01

    We address the problem of extracting meaningful, uncorrelated biological modes of variation from tangent space shape coordinates in 2D and 3D using non-Euclidean metrics. We adapt the maximum autocorrelation factor analysis and the minimum noise fraction transform to shape decomposition. Furtherm......We address the problem of extracting meaningful, uncorrelated biological modes of variation from tangent space shape coordinates in 2D and 3D using non-Euclidean metrics. We adapt the maximum autocorrelation factor analysis and the minimum noise fraction transform to shape decomposition...

  11. 3D analysis of eddy current loss in the permanent magnet coupling

    Science.gov (United States)

    Zhu, Zina; Meng, Zhuo

    2016-07-01

    This paper first presents a 3D analytical model for analyzing the radial air-gap magnetic field between the inner and outer magnetic rotors of the permanent magnet couplings by using the Amperian current model. Based on the air-gap field analysis, the eddy current loss in the isolation cover is predicted according to the Maxwell's equations. A 3D finite element analysis model is constructed to analyze the magnetic field spatial distributions and vector eddy currents, and then the simulation results obtained are analyzed and compared with the analytical method. Finally, the current losses of two types of practical magnet couplings are measured in the experiment to compare with the theoretical results. It is concluded that the 3D analytical method of eddy current loss in the magnet coupling is viable and could be used for the eddy current loss prediction of magnet couplings.

  12. Preliminary COM3D Analysis for H{sub 2} Combustion in the APR1400 Containment

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Hyung Seok; Kim, Jongtae; Kim, Sang-Baik; Hong, Seong-Wan [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-10-15

    In order to assure the containment integrity of APR1400, it is necessary to evaluate an overpressure buildup resulting from a propagation of hydrogen flame along the structure and wall in the containment during a severe accident using the COM3D. Korea Atomic Energy Research Institute (KAERI) established a numerical analysis system for evaluating an overpressure buildup owing to a hydrogen combustion in the containment of a nuclear power plant by importing COM3D from KIT in Germany. The COM3D has been currently used in the simulations of the combustions and explosions, together with the system of industrial risk mitigation of hydrogen and burnable gases in nuclear containment and auxiliary buildings. KAERI performed the hydrogen combustion analysis using the COM3D code with the initial hydrogen distribution calculated by the GASFLOW under assumption of 85% metal-water reaction in the reactor vessel. From the COM3D results, we can know that the pressure buildup was about 100 kPa because the flame speed was not increased above 1000 m/s and the pressure wave passed through the open spaces in the large containment.

  13. Digital Curvatures Applied to 3D Object Analysis and Recognition: A Case Study

    CERN Document Server

    Chen, Li

    2009-01-01

    In this paper, we propose using curvatures in digital space for 3D object analysis and recognition. Since direct adjacency has only six types of digital surface points in local configurations, it is easy to determine and classify the discrete curvatures for every point on the boundary of a 3D object. Unlike the boundary simplicial decomposition (triangulation), the curvature can take any real value. It sometimes makes difficulties to find a right value for threshold. This paper focuses on the global properties of categorizing curvatures for small regions. We use both digital Gaussian curvatures and digital mean curvatures to 3D shapes. This paper proposes a multi-scale method for 3D object analysis and a vector method for 3D similarity classification. We use these methods for face recognition and shape classification. We have found that the Gaussian curvatures mainly describe the global features and average characteristics such as the five regions of a human face. However, mean curvatures can be used to find ...

  14. Comparative Analysis of QSAR-based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity.

    Science.gov (United States)

    Luo, Man; Wang, Xiang S; Tropsha, Alexander

    2016-01-01

    Ligand based virtual screening (LBVS) approaches could be broadly divided into those relying on chemical similarity searches and those employing Quantitative Structure-Activity Relationship (QSAR) models. We have compared the predictive power of these approaches using some datasets of compounds tested against several G-Protein Coupled Receptors (GPCRs). The k-Nearest Neighbors (kNN) QSAR models were built for known ligands of each GPCR target independently, with a fraction of tested ligands for each target set aside as a validation set. The prediction accuracies of QSAR models for making active/inactive calls for compounds in both training and validation sets were compared to those achieved by the Prediction of Activity Spectra for Substances' (PASS) and the Similarity Ensemble Approach (SEA) tools both available online. Models developed with the kNN QSAR method showed the highest predictive power for almost all tested GPCR datasets. The PASS software, which incorporates multiple end-point specific QSAR models demonstrated a moderate predictive power, while SEA, a chemical similarity based approach, had the lowest prediction power. Our studies suggest that when sufficient amount of data is available to develop and rigorously validate QSAR models such models should be chosen as the preferred virtual screening tool in ligand-based computational drug discovery as compared to chemical similarity based approaches. PMID:27491652

  15. 3D intrathoracic region definition and its application to PET-CT analysis

    Science.gov (United States)

    Cheirsilp, Ronnarit; Bascom, Rebecca; Allen, Thomas W.; Higgins, William E.

    2014-03-01

    Recently developed integrated PET-CT scanners give co-registered multimodal data sets that offer complementary three-dimensional (3D) digital images of the chest. PET (positron emission tomography) imaging gives highly specific functional information of suspect cancer sites, while CT (X-ray computed tomography) gives associated anatomical detail. Because the 3D CT and PET scans generally span the body from the eyes to the knees, accurate definition of the intrathoracic region is vital for focusing attention to the central-chest region. In this way, diagnostically important regions of interest (ROIs), such as central-chest lymph nodes and cancer nodules, can be more efficiently isolated. We propose a method for automatic segmentation of the intrathoracic region from a given co-registered 3D PET-CT study. Using the 3D CT scan as input, the method begins by finding an initial intrathoracic region boundary for a given 2D CT section. Next, active contour analysis, driven by a cost function depending on local image gradient, gradient-direction, and contour shape features, iteratively estimates the contours spanning the intrathoracic region on neighboring 2D CT sections. This process continues until the complete region is defined. We next present an interactive system that employs the segmentation method for focused 3D PET-CT chest image analysis. A validation study over a series of PET-CT studies reveals that the segmentation method gives a Dice index accuracy of less than 98%. In addition, further results demonstrate the utility of the method for focused 3D PET-CT chest image analysis, ROI definition, and visualization.

  16. Application of COREMELT-3D code at analysis of severe fast reactor accidents

    International Nuclear Information System (INIS)

    The code COREMELT for calculations of initial and transition stages of severe accident is considered. It is used to conduct connected calculations of nonstationary neutronic and thermohydraulic processes in sodium fast reactor core. The code has some versions depending on dimensions of solving problem and consists of thermohydraulic module COREMELT and neutronic module RADAR. Using the code COREMELT-3D connected calculations of core disassembly accidents of ULOF and UTOP type have been conducted for sodium fast reactors safety analysis. The main problem of code COREMELT-3D use is duration of calculation, speeding of the code is possible when calculating algorithms are parallelized

  17. New technologies of 2-D and 3-D modeling for analysis and management of natural resources

    Science.gov (United States)

    Cheremisina, E. N.; Lyubimova, A. V.; Kirpicheva, E. Yu.

    2016-09-01

    For ensuring technological support of research and administrative activity in the sphere of environmental management a specialized modular program complex was developed. The special attention in developing a program complex is focused to creation of convenient and effective tools for creation and visualization 2d and 3D models providing the solution of tasks of the analysis and management of natural resources.

  18. Open Plot Project: an open-source toolkit for 3-D structural data analysis

    Directory of Open Access Journals (Sweden)

    S. Tavani

    2011-05-01

    Full Text Available In this work we present the Open Plot Project, an open-source software for structural data analysis, including a 3-D environment. The software includes many classical functionalities of structural data analysis tools, like stereoplot, contouring, tensorial regression, scatterplots, histograms and transect analysis. In addition, efficient filtering tools are present allowing the selection of data according to their attributes, including spatial distribution and orientation. This first alpha release represents a stand-alone toolkit for structural data analysis.

    The presence of a 3-D environment with digitalising tools allows the integration of structural data with information extracted from georeferenced images to produce structurally validated dip domains. This, coupled with many import/export facilities, allows easy incorporation of structural analyses in workflows for 3-D geological modelling. Accordingly, Open Plot Project also candidates as a structural add-on for 3-D geological modelling software.

    The software (for both Windows and Linux O.S., the User Manual, a set of example movies (complementary to the User Manual, and the source code are provided as Supplement. We intend the publication of the source code to set the foundation for free, public software that, hopefully, the structural geologists' community will use, modify, and implement. The creation of additional public controls/tools is strongly encouraged.

  19. Exploring 2D/3D input techniques for medical image analysis

    NARCIS (Netherlands)

    E.V. Zudilova-Seinstra; P.M.A. Sloot; P.J.H. de Koning; A. Suinesiaputra; R.J. van der Geest; J.H.C. Reiber

    2009-01-01

    We describe a series of experiments that compared the 2D and 3D input methods for selection and positioning tasks related to medical image analysis. For this study, we chose a switchable P5 glove controller, which can be used to provide both 2DOF and 6DOF input control. Our results suggest that for

  20. Evaluation of 2D and 3D glove input applied to medical image analysis

    NARCIS (Netherlands)

    E.V. Zudilova-Seinstra; P.J.H. de Koning; A. Suinesiaputra; B.W. van Schooten; R.J. van der Geest; J.H.C. Reiber; P.M.A. Sloot

    2010-01-01

    We describe a series of experiments that compared 2D/3D input methods for selection and positioning tasks related to medical image analysis. For our study, we chose a switchable P5 Glove Controller, which can be used to provide both 2DOF and 6DOF input control. Our results suggest that for both task

  1. A 3-D model of superfluid helium suitable for numerical analysis

    CERN Document Server

    Darve, C; Van Sciver, S W

    2009-01-01

    The two-fluid description is a very successful phenomenological representation of the properties of Helium II. A 3-D model suitable for numerical analysis based on the Landau-Khalatnikov description of Helium II is proposed. In this paper we introduce a system of partial differential equations that is both complete and consistent as well as practical, to be used for a 3-D solution of the flow of Helium II. The development of a 3-D numerical model for Helium II is motivated by the need to validate experimental results obtained by observing the normal component velocity distribution in a Helium II thermal counter-flow using the Particle Image Velocimetry (PIV) technique.

  2. Finite element analysis of 3D elastic-plastic frictional contact problem for Cosserat materials

    Science.gov (United States)

    Zhang, S.; Xie, Z. Q.; Chen, B. S.; Zhang, H. W.

    2013-06-01

    The objective of this paper is to develop a finite element model for 3D elastic-plastic frictional contact problem of Cosserat materials. Because 3D elastic-plastic frictional contact problems belong to the unspecified boundary problems with nonlinearities in both material and geometric forms, a large number of calculations are needed to obtain numerical results with high accuracy. Based on the parametric variational principle and the corresponding quadratic programming method for numerical simulation of frictional contact problems, a finite element model is developed for 3D elastic-plastic frictional contact analysis of Cosserat materials. The problems are finally reduced to linear complementarity problems (LCP). Numerical examples show the feasibility and importance of the developed model for analyzing the contact problems of structures with materials which have micro-polar characteristics.

  3. A Review of Failure Analysis Methods for Advanced 3D Microelectronic Packages

    Science.gov (United States)

    Li, Yan; Srinath, Purushotham Kaushik Muthur; Goyal, Deepak

    2016-01-01

    Advanced three dimensional (3D) packaging is a key enabler in driving form factor reduction, performance benefits, and package cost reduction, especially in the fast paced mobility and ultraportable consumer electronics segments. The high level of functional integration and the complex package architecture pose a significant challenge for conventional fault isolation (FI) and failure analysis (FA) methods. Innovative FI/FA tools and techniques are required to tackle the technical and throughput challenges. In this paper, the applications of FI and FA techniques such as Electro Optic Terahertz Pulse Reflectometry, 3D x-ray computed tomography, lock-in thermography, and novel physical sample preparation methods to 3D packages with package on package and stacked die with through silicon via configurations are reviewed, along with the key FI and FA challenges.

  4. 3D city models for CAAD-supported analysis and design of urban areas

    Science.gov (United States)

    Sinning-Meister, M.; Gruen, A.; Dan, H.

    A joint research project was conducted at ETH Zurich to develop a user-friendly software environment for the representation, visual manipulation, analysis and design of urban areas. Three groups were involved in the project: (1) the 'Architecture and Planning' group defined the requirements and expectations for the system; (2) the 'Photogrammetry' group acquired and processed raster and 3D vector data to form a 3D model of the urban area; and (3) the 'CAAD' (Computer Aided Architectural Design) group embedded the data into AutoCAD and implemented database functionality. Results of the photogrammetry group are presented, including the implementation of a 'topology builder' which automatically fits roof planes to manually or semi-automatically measured roof points in order to create AutoCAD-compatible 3D building models. Digital orthoimages and derived products such as perspective views, and the geometric correction of house roofs in digital orthoimages also were generated for test sites in Switzerland.

  5. Towards true 3D textural analysis; using your crystal mush wisely.

    Science.gov (United States)

    Jerram, D. A.; Morgan, D. J.; Pankhurst, M. J.

    2014-12-01

    The crystal cargo that is found in volcanic and plutonic rocks contains a wealth of information about magmatic mush processes, crystallisation history, crystal entrainment and recycling. Phenocryst populations predominantly record episodes of growth/nucleation and bulk geochemical changes within an evolving crystal-melt body. Ante- and xeno-crysts provide useful clues to the nature of mush interaction with wall rock and with principal magma(s). Furthermore, crystal evolutions (core to rim) record pathways through pressure, temperature and compositional space. These can often illustrate complex recycling within systems, describing the plumbing architecture. Understanding this architecture underpins our knowledge of how igneous systems can interact with the crust, grow, freeze, re-mobilise and prime for eruption. Initially, 2D studies produced corrected 3D crystal size distributions to help provide information about nucleation and residence times. It immediately became clear that crystal shape is an important factor in determining the confidence placed upon 3D reconstructions of 2D data. Additionally studies utilised serial sections of medium- to coarse-grain-size populations which allowed 3D reconstruction using modelling software to be improved, since size and shape etc. can be directly constrained. Finally the advent of textural studies using X-ray tomography has revolutionised the way in which we can inspect the crystal cargo in mushy systems, allowing us to image in great detail crystal packing arrangements, 3D CSDs, shapes and orientations etc. The latest most innovative studies use X-ray micro-computed tomography to rapidly characterise chemical populations within the crystal cargo, adding a further dimension to this approach, and implies the ability to untangle magmatic chemical components to better understand their individual and combined evolution. In this contribution key examples of the different types of textural analysis techniques in 2D and 3D

  6. Critical body residues linked to octanol-water partitioning, organism composition, and LC50 QSARs: meta-analysis and model.

    Science.gov (United States)

    Hendriks, A Jan; Traas, Theo P; Huijbregts, Mark A J

    2005-05-01

    To protect thousands of species from thousands of chemicals released in the environment, various risk assessment tools have been developed. Here, we link quantitative structure-activity relationships (QSARs) for response concentrations in water (LC50) to critical concentrations in organisms (C50) by a model for accumulation in lipid or non-lipid phases versus water Kpw. The model indicates that affinity for neutral body components such as storage fat yields steep Kpw-Kow relationships, whereas slopes for accumulation in polar phases such as proteins are gentle. This pattern is confirmed by LC50 QSARs for different modes of action, such as neutral versus polar narcotics and organochlorine versus organophosphor insecticides. LC50 QSARs were all between 0.00002 and 0.2Kow(-1). After calibrating the model with the intercepts and, for the first time also, with the slopes of the LC50 QSARs, critical concentrations in organisms C50 are calculated and compared to an independent validation data set. About 60% of the variability in lethal body burdens C50 is explained by the model. Explanations for differences between estimated and measured levels for 11 modes of action are discussed. In particular, relationships between the critical concentrations in organisms C50 and chemical (Kow) or species (lipid content) characteristics are specified and tested. The analysis combines different models proposed before and provides a substantial extension of the data set in comparison to previous work. Moreover, the concept is applied to species (e.g., plants, lean animals) and substances (e.g., specific modes of action) that were scarcely studied quantitatively so far.

  7. Dynamic Characteristic Analysis of Linear DC Motor by 3D EMCN Considering Input Voltage

    Energy Technology Data Exchange (ETDEWEB)

    Ha, Kyung Ho; Yeom, Sang Bu [Changwon National University, Changwon(Korea); Hong, JUNG Pyo; Hur Jin; Kang Do Hyunc [Hanyang University(Seoul Campus), Seoul(Korea)

    2002-02-01

    In order to design the Linear DC Motor (LDM) With improved characteristics, transient and steady state analysis are required. Furthermore, 3D analysis is also needed to analyze the precise characteristics like thrust, time harmonics. This paper deals with the transient and dynamic characteristic analysis if LDM by coupling of external circuit and motion equation using 3D Equivalent Magnetic Circuit Network Method (EMCN). For the three dimensional analysis of electric machine, EMCN is very effective method that ensures high accuracy similar to FEM and short computation time. Also, The modeling by EMCN easily allows the mover to move with respect to the Sartre at each time Also, and the spatial moving step is determined by the solution of the mechanical motion equation and the computed electromagnetic thrust. The results are compared with experimental ones to clarify the usefulness and verify the accuracy of the proposed method. (author). 11 refs., 20 figs., 2 tabs.

  8. A 3-D aerodynamic method for the analysis of isolated horizontal-axis wind turbines

    Energy Technology Data Exchange (ETDEWEB)

    Ammara, I.; Masson, C.; Paraschivoiu, I. [Ecole Polytechnique, Montreal (Canada)

    1997-12-31

    In most existing performance-analysis methods, wind turbines are considered isolated so that interference effects caused by other rotors or by the site topography are neglected. The main objective of this paper is to propose a practical 3-D method suitable for the study of these effects, in order to optimize the arrangement and the positioning of Horizontal-Axis Wind Turbines (HAWTs) in a wind farm. In the proposed methodology, the flow field around isolated HAWTs is predicted by solving the 3-D, time-averaged, steady-state, incompressible, Navier-Stokes equations in which the turbines are represented by distributions of momentum sources. The resulting governing equations are solved using a Control-Volume Finite Element Method (CVFEM). The fundamental aspects related to the development of a practical 3-D method are discussed in this paper, with an emphasis on some of the challenges that arose during its implementation. The current implementation is limited to the analysis of isolated HAWTs. Preliminary results have indicated that, the proposed 3-D method reaches the same level of accuracy, in terms of performance predictions, that the previously developed 2-D axisymmetric model and the well-known momentum-strip theory, while still using reasonable computers resources. It can be considered as a useful tool for the design of HAWTs. Its main advantages, however, are its intrinsic capacity to predict the details of the flow in the wake, and its capabilities of modelling arbitrary wind-turbine arrangements and including ground effects.

  9. Geomorphometric analysis of cave ceiling channels mapped with 3-D terrestrial laser scanning

    Science.gov (United States)

    Gallay, Michal; Hochmuth, Zdenko; Kaňuk, Ján; Hofierka, Jaroslav

    2016-05-01

    The change of hydrological conditions during the evolution of caves in carbonate rocks often results in a complex subterranean geomorphology, which comprises specific landforms such as ceiling channels, anastomosing half tubes, or speleothems organized vertically in different levels. Studying such complex environments traditionally requires tedious mapping; however, this is being replaced with terrestrial laser scanning technology. Laser scanning overcomes the problem of reaching high ceilings, providing new options to map underground landscapes with unprecedented level of detail and accuracy. The acquired point cloud can be handled conveniently with dedicated software, but applying traditional geomorphometry to analyse the cave surface is limited. This is because geomorphometry has been focused on parameterization and analysis of surficial terrain. The theoretical and methodological concept has been based on two-dimensional (2-D) scalar fields, which are sufficient for most cases of the surficial terrain. The terrain surface is modelled with a bivariate function of altitude (elevation) and represented by a raster digital elevation model. However, the cave is a 3-D entity; therefore, a different approach is required for geomorphometric analysis. In this paper, we demonstrate the benefits of high-resolution cave mapping and 3-D modelling to better understand the palaeohydrography of the Domica cave in Slovakia. This methodological approach adopted traditional geomorphometric methods in a unique manner and also new methods used in 3-D computer graphics, which can be applied to study other 3-D geomorphological forms.

  10. Pumping simulations using 3D FEM analysis on multi-pumping wells

    OpenAIRE

    Shuhei, KOTANI; Takahumi, KITAOKA; Makoto, NAKAMURA; Harushige, KUSUMI; 楠見, 晴重

    2011-01-01

    In this research, we chiefly conducted on-site measurement and analysis to examine how the pumping wells influence groundwater behavior. We established a 3D model for groundwater and make suggestions for the adequate management of the groundwater by a pumping simulation analysis. As a result, it can be seen from our research that the fluctuation of water level caused by group wells has been reproduced accurately by using our model.

  11. A comprehensive statistical framework for elastic shape analysis of 3D faces

    OpenAIRE

    Kurtek, Sebastian; Drira, Hassen

    2015-01-01

    International audience; We develop a comprehensive statistical framework for analyzing shapes of 3D faces. In particular, we adapt a recent elastic shape analysis framework to the case of hemispherical surfaces, and explore its use in a number of processing applications. This framework provides a parameterization-invariant, elastic Riemannian metric, which allows the development of mathematically rigorous tools for statistical analysis. Specifically, this paper describes methods for registrat...

  12. Parallel Isosurface Extraction for 3D Data Analysis Workflows in Distributed Environments

    OpenAIRE

    D'Agostino, Daniele; Clematis, Andrea; Gianuzzi, Vittoria

    2011-01-01

    Abstract In this paper we discuss the issues related to the development of efficient parallel implementations of the Marching Cubes algorithm, one of the most used methods for isosurface extraction, which is a fundamental operation for 3D data analysis and visualization. We present three possible parallelization strategies and we outline pros and cons of each of them, considering isosurface extraction as stand-alone operation or as part of a dynamic workflow. Our analysis shows tha...

  13. Analysis results from the Los Alamos 2D/3D program

    International Nuclear Information System (INIS)

    Los Alamos National Laboratory is a participant in the 2D/3D program. Activities conducted at Los Alamos National Laboratory in support of 2D/3D program goals include analysis support of facility design, construction, and operation; provision of boundary and initial conditions for test-facility operations based on analysis of pressurized water reactors; performance of pretest and posttest predictions and analyses; and use of experimental results to validate and assess the single- and multi-dimensional, nonequilibrium features in the Transient Reactor Analysis Code (TRAC). During fiscal year 1987, Los Alamos conducted analytical assessment activities using data from the Slab Core Test Facility, The Cylindrical Core Test Facility, and the Upper Plenum Test Facility. Finally, Los Alamos continued work to provide TRAC improvements. In this paper, Los Alamos activities during fiscal year 1987 will be summarized; several significant accomplishments will be described in more detail to illustrate the work activities at Los Alamos

  14. Analysis results from the Los Alamos 2D/3D program

    International Nuclear Information System (INIS)

    Los Alamos National Laboratory is a participant in the 2D/3D program. Activities conducted at Los Alamos National Laboratory in support of 2D/3D program goals include analysis support of facility design, construction, and operation; provision of boundary and initial conditions for test-facility operations based on analysis of pressurized water reactors; performance of pretest and post-test predictions and analyses; and use of experimental results to validate and assess the single- and multi-dimensional, nonequilibrium features in the Transient Reactor Analysis Code (TRAC). During fiscal year 1987, Los Alamos conducted analytical assessment activities using data from the Slab Core Test Facility, the Cylindrical Core Test Facility, and the Upper Plenum Test Facility. Finally, Los Alamos continued work to provide TRAC improvements. In this paper, Los Alamos activities during fiscal year 1987 are summarized; several significant accomplishments are described in more detail to illustrate the work activities at Los Alamos

  15. Comparison: RELAP5-3D systems analysis code and fluent CFD code momentum equation formulations

    International Nuclear Information System (INIS)

    Recently the Idaho National Engineering and Environmental Laboratory (INEEL), in conjunction with Fluent Corporation, have developed a new analysis tool by coupling the Fluent computational fluid dynamics (CFD) code to the RELAP5-3D advanced thermal-hydraulic analysis code. This tool enables researchers to perform detailed, two- or three-dimensional analyses using Fluent's CFD capability while the boundary conditions required by the Fluent calculation are provided by the balance-of-system model created using RELAP5-3D. Fluent and RELAP5-3D have strengths that complement one another. CFD codes, such as Fluent, are commonly used to analyze the flow behavior in regions of a system where complex flow patterns are expected or present. On the other hand, RELAP5-3D was developed to analyze the behavior of two-phase systems that could be modeled in one-dimension. Empirical relationships were used where first-principle physics were not well developed. Both Fluent and RELAP5-3D are exemplary in their areas of specialization. The differences between Fluent and RELAP5 fundamentally stem from their field equations. This study focuses on the differences between the momentum equation representations in the two codes (the continuity equation formulations are equivalent for single phase flow). First the differences between the momentum equations are summarized. Next the effect of the differences in the momentum equations are examined by comparing the results obtained using both codes to study the same problem, i.e., fully-developed turbulent pipe flow. Finally, conclusions regarding the significance of the differences are given. (author)

  16. 3D DIGITIZATION OF AN HERITAGE MASTERPIECE - A CRITICAL ANALYSIS ON QUALITY ASSESSMENT

    Directory of Open Access Journals (Sweden)

    F. Menna

    2016-06-01

    Full Text Available Despite being perceived as interchangeable when properly applied, close-range photogrammetry and range imaging have both their pros and limitations that can be overcome using suitable procedures. Even if the two techniques have been frequently cross-compared, critical analysis discussing all sub-phases of a complex digitization project are quite rare. Comparisons taking into account the digitization of a cultural masterpiece, such as the Etruscan Sarcophagus of the Spouses (Figure 1 discussed in this paper, are even less common. The final 3D model of the Sarcophagus shows impressive spatial and texture resolution, in the order of tenths of millimetre for both digitization techniques, making it a large 3D digital model even though the physical size of the artwork is quite limited. The paper presents the survey of the Sarcophagus, a late 6th century BC Etruscan anthropoid Sarcophagus. Photogrammetry and laser scanning were used for its 3D digitization in two different times only few days apart from each other. The very short time available for the digitization was a crucial constraint for the surveying operations (due to constraints imposed us by the museum curators. Despite very high-resolution and detailed 3D models have been produced, a metric comparison between the two models shows intrinsic limitations of each technique that should be overcome through suitable onsite metric verification procedures as well as a proper processing workflow.

  17. Multi-dimensional Seismic Response Analysis of Base-Isolated Frame Structure with 3D Isolator

    Institute of Scientific and Technical Information of China (English)

    Xiong Shishu; Huang Liting; Chen Jinfeng; Su Jingsu

    2005-01-01

    The three-dimensional lead-rubber dish-spring bearing (3DB) is proposed in this paper. The 3DB is composed of lead rubber bearing (LRB) and dish-spring bearing (DSB) with damper in series. The 3DB put forward in this paper is effective in the resolution of difficulties in strong vertical capacity and vertical damping of three-dimensional isolation bearings. It effectively suppresses rocking motions as well. The analytical model and motion equations of multi-dimensional seismic responses of 3D base-isolated frame structures are established. Taking a five-storey frame structure as an example, an extensive simulation analysis is carried out. The results show that the 3D base-isolated structure with the proposed 3DB is effective in 3D isolation; it can reduce seismic responses by 50 % compared to a non-isolated structure. Therefore, the 3D isolation problem in building can be solved easily and effectively with the 3DB proposed in this paper.

  18. A finite element analysis of a 3D auxetic textile structure for composite reinforcement

    International Nuclear Information System (INIS)

    This paper reports the finite element analysis of an innovative 3D auxetic textile structure consisting of three yarn systems (weft, warp and stitch yarns). Different from conventional 3D textile structures, the proposed structure exhibits an auxetic behaviour under compression and can be used as a reinforcement to manufacture auxetic composites. The geometry of the structure is first described. Then a 3D finite element model is established using ANSYS software and validated by the experimental results. The deformation process of the structure at different compression strains is demonstrated, and the validated finite element model is finally used to simulate the auxetic behaviour of the structure with different structural parameters and yarn properties. The results show that the auxetic behaviour of the proposed structure increases with increasing compression strain, and all the structural parameters and yarn properties have significant effects on the auxetic behaviour of the structure. It is expected that the study could provide a better understanding of 3D auxetic textile structures and could promote their application in auxetic composites. (paper)

  19. QSAR analyses of DDT analogues and their in silico validation using molecular docking study against voltage-gated sodium channel of Anopheles funestus.

    Science.gov (United States)

    Saini, V; Kumar, A

    2014-01-01

    DDT has enjoyed the reputation of a successful pesticide in disease control programme and agricultural practices along with the serious opposition and ban later on due to its biomagnification and toxic action against non-target organisms. The present work was carried out to develop QSAR models for analysing DDT analogues for their pesticidal activity and in silico validation of these models. A 2D-QSAR model was generated using stepwise with multiple regression, and the model with a value of r(2) = 0.7324; q(2) = 0.6215; pred r(2) = 0.7038, containing five descriptors, was selected for further study. The 3D QSAR with CoMFA analysis showed that steric contribution of 21% and electrostatic contribution of about 79% were required for larvicidal activity of DDT analogues. A set of 3430 molecules was generated using the basic DDT skeleton as template, and these were evaluated for their mosquito larvicidal activity using the generated QSAR models and DDT as standard. Eleven molecules were selected for in silico validation of these models. For this, a docking study of the selected molecules against the homology-modelled voltage-gated sodium channel of Anopheles funestus was conducted. The study showed that the activities of these analogues as predicted by 2D-QSAR, 3D-QSAR with CoMFA and dock score were observed to be well correlated.

  20. QSAR analyses of DDT analogues and their in silico validation using molecular docking study against voltage-gated sodium channel of Anopheles funestus.

    Science.gov (United States)

    Saini, V; Kumar, A

    2014-01-01

    DDT has enjoyed the reputation of a successful pesticide in disease control programme and agricultural practices along with the serious opposition and ban later on due to its biomagnification and toxic action against non-target organisms. The present work was carried out to develop QSAR models for analysing DDT analogues for their pesticidal activity and in silico validation of these models. A 2D-QSAR model was generated using stepwise with multiple regression, and the model with a value of r(2) = 0.7324; q(2) = 0.6215; pred r(2) = 0.7038, containing five descriptors, was selected for further study. The 3D QSAR with CoMFA analysis showed that steric contribution of 21% and electrostatic contribution of about 79% were required for larvicidal activity of DDT analogues. A set of 3430 molecules was generated using the basic DDT skeleton as template, and these were evaluated for their mosquito larvicidal activity using the generated QSAR models and DDT as standard. Eleven molecules were selected for in silico validation of these models. For this, a docking study of the selected molecules against the homology-modelled voltage-gated sodium channel of Anopheles funestus was conducted. The study showed that the activities of these analogues as predicted by 2D-QSAR, 3D-QSAR with CoMFA and dock score were observed to be well correlated. PMID:25271473

  1. Statistical 3D shape analysis of gender differences in lateral ventricles

    Science.gov (United States)

    He, Qing; Karpman, Dmitriy; Duan, Ye

    2010-03-01

    This paper aims at analyzing gender differences in the 3D shapes of lateral ventricles, which will provide reference for the analysis of brain abnormalities related to neurological disorders. Previous studies mostly focused on volume analysis, and the main challenge in shape analysis is the required step of establishing shape correspondence among individual shapes. We developed a simple and efficient method based on anatomical landmarks. 14 females and 10 males with matching ages participated in this study. 3D ventricle models were segmented from MR images by a semiautomatic method. Six anatomically meaningful landmarks were identified by detecting the maximum curvature point in a small neighborhood of a manually clicked point on the 3D model. Thin-plate spline was used to transform a randomly selected template shape to each of the rest shape instances, and the point correspondence was established according to Euclidean distance and surface normal. All shapes were spatially aligned by Generalized Procrustes Analysis. Hotelling T2 twosample metric was used to compare the ventricle shapes between males and females, and False Discovery Rate estimation was used to correct for the multiple comparison. The results revealed significant differences in the anterior horn of the right ventricle.

  2. Optical properties of 3d-ions in crystals spectroscopy and crystal field analysis

    CERN Document Server

    Brik, Mikhail

    2013-01-01

    "Optical Properties of 3d-Ions in Crystals: Spectroscopy and Crystal Field Analysis" discusses spectral, vibronic and magnetic properties of 3d-ions in a wide range of crystals, used as active media for solid state lasers and potential candidates for this role. Crystal field calculations (including first-principles calculations of energy levels and absorption spectra) and their comparison with experimental spectra, the Jahn-Teller effect, analysis of vibronic spectra, materials science applications are systematically presented. The book is intended for researchers and graduate students in crystal spectroscopy, materials science and optical applications. Dr. N.M. Avram is an Emeritus Professor at the Physics Department, West University of Timisoara, Romania; Dr. M.G. Brik is a Professor at the Institute of Physics, University of Tartu, Estonia.

  3. 3D AVO Analysis for Identifying Thin Continental Sandstone Interbeds and Deep Volcanic Rocks

    Institute of Scientific and Technical Information of China (English)

    Fulei; WangJianmin; CuiFenglin; XuJianjun; ZhangXiangjun; KongXiangbo

    2005-01-01

    AVO characteristics were ambiguous in thin-layer interbed sandstones and mudstones of terrestrial facies of Daqing area. Described in this paper is the 3D AVO analysis and real examples in the Songzhan region in the north of the Songliao basin. The AVO responses of the Fuyu sandstone reservoir, obtained through special AVO processing and interpretation as well as the AVO forwardmod eling under the constraints of logging data, were evident in the Sheng-81 well. It was concluded that the Fuyu sandstone reservoir presented an AVO anomaly of “amplitudes increasing with offsets”.At the same time, the deep volcanic reservoirs were ascertained and the channels of volcanic eruption were delineated at the intersections of faults in Sanzhao area, through a 3D AVO analysis, which coincided with the theory of geodynamics and tectonophysics.

  4. Importance of a 3D forward modeling tool for surface wave analysis methods

    Science.gov (United States)

    Pageot, Damien; Le Feuvre, Mathieu; Donatienne, Leparoux; Philippe, Côte; Yann, Capdeville

    2016-04-01

    Since a few years, seismic surface waves analysis methods (SWM) have been widely developed and tested in the context of subsurface characterization and have demonstrated their effectiveness for sounding and monitoring purposes, e.g., high-resolution tomography of the principal geological units of California or real time monitoring of the Piton de la Fournaise volcano. Historically, these methods are mostly developed under the assumption of semi-infinite 1D layered medium without topography. The forward modeling is generally based on Thomson-Haskell matrix based modeling algorithm and the inversion is driven by Monte-Carlo sampling. Given their efficiency, SWM have been transfered to several scale of which civil engineering structures in order to, e.g., determine the so-called V s30 parameter or assess other critical constructional parameters in pavement engineering. However, at this scale, many structures may often exhibit 3D surface variations which drastically limit the efficiency of SWM application. Indeed, even in the case of an homogeneous structure, 3D geometry can bias the dispersion diagram of Rayleigh waves up to obtain discontinuous phase velocity curves which drastically impact the 1D mean velocity model obtained from dispersion inversion. Taking advantages of high-performance computing center accessibility and wave propagation modeling algorithm development, it is now possible to consider the use of a 3D elastic forward modeling algorithm instead of Thomson-Haskell method in the SWM inversion process. We use a parallelized 3D elastic modeling code based on the spectral element method which allows to obtain accurate synthetic data with very low numerical dispersion and a reasonable numerical cost. In this study, we choose dike embankments as an illustrative example. We first show that their longitudinal geometry may have a significant effect on dispersion diagrams of Rayleigh waves. Then, we demonstrate the necessity of 3D elastic modeling as a forward

  5. Strategy and software for the statistical spatial analysis of 3D intracellular distributions.

    Science.gov (United States)

    Biot, Eric; Crowell, Elizabeth; Burguet, Jasmine; Höfte, Herman; Vernhettes, Samantha; Andrey, Philippe

    2016-07-01

    The localization of proteins in specific domains or compartments in the 3D cellular space is essential for many fundamental processes in eukaryotic cells. Deciphering spatial organization principles within cells is a challenging task, in particular because of the large morphological variations between individual cells. We present here an approach for normalizing variations in cell morphology and for statistically analyzing spatial distributions of intracellular compartments from collections of 3D images. The method relies on the processing and analysis of 3D geometrical models that are generated from image stacks and that are used to build representations at progressively increasing levels of integration, ultimately revealing statistical significant traits of spatial distributions. To make this methodology widely available to end-users, we implemented our algorithmic pipeline into a user-friendly, multi-platform, and freely available software. To validate our approach, we generated 3D statistical maps of endomembrane compartments at subcellular resolution within an average epidermal root cell from collections of image stacks. This revealed unsuspected polar distribution patterns of organelles that were not detectable in individual images. By reversing the classical 'measure-then-average' paradigm, one major benefit of the proposed strategy is the production and display of statistical 3D representations of spatial organizations, thus fully preserving the spatial dimension of image data and at the same time allowing their integration over individual observations. The approach and software are generic and should be of general interest for experimental and modeling studies of spatial organizations at multiple scales (subcellular, cellular, tissular) in biological systems.

  6. ECOLOGICAL AND TECHNOLOGICAL ANALYSIS OF MATERIALS FOR 3D-PRINTING

    OpenAIRE

    Є.О. Бовсуновський; Зінченко, Р. О.

    2016-01-01

    The article analyzes the main materials used for 3D-printing. Particular attention is paid to the study of ecological and technological analysis of the effects of the most widely used material: Polylactic Acid and Acrylonitrile Butadiene Styrene, as well as their professional series and Nylon, Polyethylene Terephthalate, TPE on the environment. The article deals with the characteristic features of the physical properties of materials (material) for their intended purpose, according sharing al...

  7. Shape analysis of local facial patches for 3D facial expression recognition

    OpenAIRE

    Maalej, Ahmed; Ben Amor, Boulbaba; Daoudi, Mohamed; Srivastava, Anuj; Berretti, Stefano

    2011-01-01

    International audience; In this paper we address the problem of 3D facial expression recognition. We propose a local geometric shape analysis of facial surfaces coupled with machine learning techniques for expression classification. A computation of the length of the geodesic path between corresponding patches, using a Riemannian framework, in a shape space provides a quantitative information about their similarities. These measures are then used as inputs to several classification methods. T...

  8. The three-dimensional elemental distribution based on the surface topography by confocal 3D-XRF analysis

    Science.gov (United States)

    Yi, Longtao; Qin, Min; Wang, Kai; Lin, Xue; Peng, Shiqi; Sun, Tianxi; Liu, Zhiguo

    2016-09-01

    Confocal three-dimensional micro-X-ray fluorescence (3D-XRF) is a good surface analysis technology widely used to analyse elements and elemental distributions. However, it has rarely been applied to analyse surface topography and 3D elemental mapping in surface morphology. In this study, a surface adaptive algorithm using the progressive approximation method was designed to obtain surface topography. A series of 3D elemental mapping analyses in surface morphology were performed in laboratories to analyse painted pottery fragments from the Majiayao Culture (3300-2900 BC). To the best of our knowledge, for the first time, sample surface topography and 3D elemental mapping were simultaneously obtained. Besides, component and depth analyses were also performed using synchrotron radiation confocal 3D-XRF and tabletop confocal 3D-XRF, respectively. The depth profiles showed that the sample has a layered structure. The 3D elemental mapping showed that the red pigment, black pigment, and pottery coat contain a large amount of Fe, Mn, and Ca, respectively. From the 3D elemental mapping analyses at different depths, a 3D rendering was obtained, clearly showing the 3D distributions of the red pigment, black pigment, and pottery coat. Compared with conventional 3D scanning, this method is time-efficient for analysing 3D elemental distributions and hence especially suitable for samples with non-flat surfaces.

  9. Application of 3D Spatio-Temporal Data Modeling, Management, and Analysis in DB4GEO

    Science.gov (United States)

    Kuper, P. V.; Breunig, M.; Al-Doori, M.; Thomsen, A.

    2016-10-01

    Many of todaýs world wide challenges such as climate change, water supply and transport systems in cities or movements of crowds need spatio-temporal data to be examined in detail. Thus the number of examinations in 3D space dealing with geospatial objects moving in space and time or even changing their shapes in time will rapidly increase in the future. Prominent spatio-temporal applications are subsurface reservoir modeling, water supply after seawater desalination and the development of transport systems in mega cities. All of these applications generate large spatio-temporal data sets. However, the modeling, management and analysis of 3D geo-objects with changing shape and attributes in time still is a challenge for geospatial database architectures. In this article we describe the application of concepts for the modeling, management and analysis of 2.5D and 3D spatial plus 1D temporal objects implemented in DB4GeO, our service-oriented geospatial database architecture. An example application with spatio-temporal data of a landfill, near the city of Osnabrück in Germany demonstrates the usage of the concepts. Finally, an outlook on our future research focusing on new applications with big data analysis in three spatial plus one temporal dimension in the United Arab Emirates, especially the Dubai area, is given.

  10. Integrating Data Clustering and Visualization for the Analysis of 3D Gene Expression Data

    Energy Technology Data Exchange (ETDEWEB)

    Data Analysis and Visualization (IDAV) and the Department of Computer Science, University of California, Davis, One Shields Avenue, Davis CA 95616, USA,; nternational Research Training Group ``Visualization of Large and Unstructured Data Sets,' ' University of Kaiserslautern, Germany; Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, CA 94720, USA; Genomics Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley CA 94720, USA; Life Sciences Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley CA 94720, USA,; Computer Science Division,University of California, Berkeley, CA, USA,; Computer Science Department, University of California, Irvine, CA, USA,; All authors are with the Berkeley Drosophila Transcription Network Project, Lawrence Berkeley National Laboratory,; Rubel, Oliver; Weber, Gunther H.; Huang, Min-Yu; Bethel, E. Wes; Biggin, Mark D.; Fowlkes, Charless C.; Hendriks, Cris L. Luengo; Keranen, Soile V. E.; Eisen, Michael B.; Knowles, David W.; Malik, Jitendra; Hagen, Hans; Hamann, Bernd

    2008-05-12

    The recent development of methods for extracting precise measurements of spatial gene expression patterns from three-dimensional (3D) image data opens the way for new analyses of the complex gene regulatory networks controlling animal development. We present an integrated visualization and analysis framework that supports user-guided data clustering to aid exploration of these new complex datasets. The interplay of data visualization and clustering-based data classification leads to improved visualization and enables a more detailed analysis than previously possible. We discuss (i) integration of data clustering and visualization into one framework; (ii) application of data clustering to 3D gene expression data; (iii) evaluation of the number of clusters k in the context of 3D gene expression clustering; and (iv) improvement of overall analysis quality via dedicated post-processing of clustering results based on visualization. We discuss the use of this framework to objectively define spatial pattern boundaries and temporal profiles of genes and to analyze how mRNA patterns are controlled by their regulatory transcription factors.

  11. Performance analysis of high quality parallel preconditioners applied to 3D finite element structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Kolotilina, L.; Nikishin, A.; Yeremin, A. [and others

    1994-12-31

    The solution of large systems of linear equations is a crucial bottleneck when performing 3D finite element analysis of structures. Also, in many cases the reliability and robustness of iterative solution strategies, and their efficiency when exploiting hardware resources, fully determine the scope of industrial applications which can be solved on a particular computer platform. This is especially true for modern vector/parallel supercomputers with large vector length and for modern massively parallel supercomputers. Preconditioned iterative methods have been successfully applied to industrial class finite element analysis of structures. The construction and application of high quality preconditioners constitutes a high percentage of the total solution time. Parallel implementation of high quality preconditioners on such architectures is a formidable challenge. Two common types of existing preconditioners are the implicit preconditioners and the explicit preconditioners. The implicit preconditioners (e.g. incomplete factorizations of several types) are generally high quality but require solution of lower and upper triangular systems of equations per iteration which are difficult to parallelize without deteriorating the convergence rate. The explicit type of preconditionings (e.g. polynomial preconditioners or Jacobi-like preconditioners) require sparse matrix-vector multiplications and can be parallelized but their preconditioning qualities are less than desirable. The authors present results of numerical experiments with Factorized Sparse Approximate Inverses (FSAI) for symmetric positive definite linear systems. These are high quality preconditioners that possess a large resource of parallelism by construction without increasing the serial complexity.

  12. SHADOW EFFECT ON PHOTOVOLTAIC POTENTIALITY ANALYSIS USING 3D CITY MODELS

    Directory of Open Access Journals (Sweden)

    N. Alam

    2012-07-01

    Full Text Available Due to global warming, green-house effect and various other drawbacks of existing energy sources, renewable energy like Photovoltaic system is being popular for energy production. The result of photovoltaic potentiality analysis depends on data quality and parameters. Shadow rapidly decreases performance of the Photovoltaic system and it always changes due to the movement of the sun. Solar radiation incident on earth's atmosphere is relatively constant but the radiation at earth's surface varies due to absorption, scattering, reflection, change in spectral content, diffuse component, water vapor, clouds and pollution etc. In this research, it is being investigated that how efficiently real-time shadow can be detected for both direct and diffuse radiation considering reflection and other factors in contrast with the existing shadow detection methods using latest technologies and what is the minimum quality of data required for this purpose. Of course, geometric details of the building geometry and surroundings directly affect the calculation of shadows. In principle, 3D city models or point clouds, which contain roof structure, vegetation, thematically differentiated surface and texture, are suitable to simulate exact real-time shadow. This research would develop an automated procedure to measure exact shadow effect from the 3D city models and a long-term simulation model to determine the produced energy from the photovoltaic system. In this paper, a developed method for detecting shadow for direct radiation has been discussed with its result using a 3D city model to perform a solar energy potentiality analysis.

  13. A generalized approach to the modeling and analysis of 3D surface morphology in organisms.

    Directory of Open Access Journals (Sweden)

    Janice L Pappas

    Full Text Available The surface geometry of an organism represents the boundary of its three-dimensional (3D form and can be used as a proxy for the phenotype. A mathematical approach is presented that describes surface morphology using parametric 3D equations with variables expressed as x, y, z in terms of parameters u, v. Partial differentiation of variables with respect to parameters yields elements of the Jacobian representing tangent lines and planes of every point on the surface. Jacobian elements provide a compact size-free summary of the entire surface, and can be used as variables in principal components analysis to produce a morphospace. Mollusk and echinoid models are generated to demonstrate that whole organisms can be represented in a common morphospace, regardless of differences in size, geometry, and taxonomic affinity. Models can be used to simulate theoretical forms, novel morphologies, and patterns of phenotypic variation, and can also be empirically-based by designing them with reference to actual forms using reverse engineering principles. Although this study uses the Jacobian to summarize models, they can also be analyzed with 3D methods such as eigensurface, spherical harmonics, wavelet analysis, and geometric morphometrics. This general approach should prove useful for exploring broad questions regarding morphological evolution and variation.

  14. 3D wind-induced response analysis of a cable-membrane structure

    Institute of Scientific and Technical Information of China (English)

    Jun-jie LUO; Da-jian HAN

    2009-01-01

    Wind loading is a dominant factor for design of a cable-membrane structure. Three orthogonal turbulent components, including the longitudinal, lateral and vertical wind velocities, should be taken into account for the wind loads. In this study, a stochastic 3D coupling wind field model is derived by the spectral representation theory, The coherence functions of the three orthognnal turbulent components are considered in this model. Then the model is applied to generate the three correlated wind turbulent components. After that, formulae are proposed to transform the velocities into wind loads, and to introduce the modified wind pressure force. Finally, a wind-induced time-history response analysis is conducted for a 3D cable-membrane structure. Analytical results indicate that responses induced by the proposed wind load model are 10%--25% larger than those by the con-ventionai uncorrelated model, and that the responses are not quite influenced by the modified wind pressure force. Therefore, we concluded that, in the time-history response analysis, the coherences of the three orthogonal turbulent components are necessary for a 3D cable-membrane structure, but the modified wind pressure force can be ignored.

  15. A stabilized complementarity formulation for nonlinear analysis of 3D bimodular materials

    Institute of Scientific and Technical Information of China (English)

    L Zhang; H W Zhang; J Wu; B Yan

    2016-01-01

    Bi-modulus materials with different mechanical responses in tension and compression are often found in civil, composite, and biological engineering. Numerical analysis of bimodular materials is strongly nonlinear and convergence is usually a problem for traditional iterative schemes. This paper aims to develop a stabilized computational method for nonlinear analysis of 3D bimodular materials. Based on the parametric variational principle, a unified constitutive equa-tion of 3D bimodular materials is proposed, which allows the eight principal stress states to be indicated by three para-metric variables introduced in the principal stress directions. The original problem is transformed into a standard linear complementarity problem (LCP) by the parametric virtual work principle and a quadratic programming algorithm is developed by solving the LCP with the classic Lemke’s algo-rithm. Update of elasticity and stiffness matrices is avoided and, thus, the proposed algorithm shows an excellent conver-gence behavior compared with traditional iterative schemes. Numerical examples show that the proposed method is valid and can accurately analyze mechanical responses of 3D bimodular materials. Also, stability of the algorithm is greatly improved.

  16. A stabilized complementarity formulation for nonlinear analysis of 3D bimodular materials

    Science.gov (United States)

    Zhang, L.; Zhang, H. W.; Wu, J.; Yan, B.

    2016-06-01

    Bi-modulus materials with different mechanical responses in tension and compression are often found in civil, composite, and biological engineering. Numerical analysis of bimodular materials is strongly nonlinear and convergence is usually a problem for traditional iterative schemes. This paper aims to develop a stabilized computational method for nonlinear analysis of 3D bimodular materials. Based on the parametric variational principle, a unified constitutive equation of 3D bimodular materials is proposed, which allows the eight principal stress states to be indicated by three parametric variables introduced in the principal stress directions. The original problem is transformed into a standard linear complementarity problem (LCP) by the parametric virtual work principle and a quadratic programming algorithm is developed by solving the LCP with the classic Lemke's algorithm. Update of elasticity and stiffness matrices is avoided and, thus, the proposed algorithm shows an excellent convergence behavior compared with traditional iterative schemes. Numerical examples show that the proposed method is valid and can accurately analyze mechanical responses of 3D bimodular materials. Also, stability of the algorithm is greatly improved.

  17. 3-D Navier-Stokes analysis of crossing, glancing shocks/turbulent boundary layer interactions

    Science.gov (United States)

    Reddy, D. R.

    1991-01-01

    Three dimensional viscous flow analysis is performed for a configuration where two crossing and glancing shocks interact with a turbulent boundary layer. A time marching 3-D full Navier-Stokes code, called PARC3D, is used to compute the flow field, and the solution is compared to the experimental data obtained at the NASA Lewis Research Center's 1 x 1 ft supersonic wind tunnel facility. The study is carried out as part of the continuing code assessment program in support of the generic hypersonic research at NASA Lewis. Detailed comparisons of static pressure fields and oil flow patterns are made with the corresponding solution on the wall containing the shock/boundary layer interaction in an effort to validate the code for hypersonic inlet applications.

  18. The 3-D Navier-Stokes analysis of crossing, glancing shocks/turbulent boundary layer interactions

    Science.gov (United States)

    Reddy, D. R.

    1991-01-01

    Three dimensional viscous flow analysis is performed for a configuration where two crossing and glancing shocks interact with a turbulent boundary layer. A time marching 3-D full Navier-Stokes code, called PARC3D, is used to compute the flow field, and the solution is compared to the experimental data obtained at the NASA Lewis Research Center's 1 x 1 ft supersonic wind tunnel facility. The study is carried out as part of the continuing code assessment program in support of the generic hypersonic research at NASA Lewis. Detailed comparisons of static pressure fields and oil flow patterns are made with the corresponding solution on the wall containing the shock/boundary layer interaction in an effort to validate the code for hypersonic inlet applications.

  19. Nonlinear analysis of chaotic flow in a 3D closed-loop pulsating heat pipe

    CERN Document Server

    Pouryoussefi, S M

    2016-01-01

    Numerical simulation has been conducted for the chaotic flow in a 3D closed-loop pulsating heat pipe (PHP). Heat flux and constant temperature boundary conditions were applied for evaporator and condenser sections, respectively. Water and ethanol were used as working fluids. Volume of Fluid (VOF) method has been employed for two-phase flow simulation. Spectral analysis of temperature time series was carried out using Power Spectrum Density (PSD) method. Existence of dominant peak in PSD diagram indicated periodic or quasi-periodic behavior in temperature oscillations at particular frequencies. Correlation dimension values for ethanol as working fluid was found to be higher than that for water under the same operating conditions. Similar range of Lyapunov exponent values for the PHP with water and ethanol as working fluids indicated strong dependency of Lyapunov exponent to the structure and dimensions of the PHP. An O-ring structure pattern was obtained for reconstructed 3D attractor at periodic or quasi-peri...

  20. 3D Reconstruction of Coronal Loops by the Principal Component Analysis

    Directory of Open Access Journals (Sweden)

    Erwin Verwichte

    2013-10-01

    Full Text Available Knowing the three dimensional structure of plasma filaments in the uppermost part of the solar atmosphere, known as coronal loops, and especially their length, is an important parameter in the wave-based diagnostics of this part of the Sun. The combination of observations of the Sun from different points of observations in space, thanks to the most recent missions, including the Solar Dynamics Observatory (SDO and the Solar TErrestrial RElations Observatory (STEREO, allows us to infer information about the geometrical shape of coronal loops in 3D space. Here, we propose a new method to reconstruct the loop shape starting from stereoscopically determined 3D points, which sample the loop length, by principal component analysis. This method is shown to retrieve in an easy way the main parameters that define the loop, e.g., the minor and major axes, the loop plane, the azimuthal and inclination angles, for the special case of a coplanar loop.

  1. ELASTIC BEHAVIOR ANALYSIS OF 3D ANGLE-INTERLOCK WOVEN CERAMIC COMPOSITES

    Institute of Scientific and Technical Information of China (English)

    Chang Yanjun; Jiao Guiqiong; Wang Bo; Liu Wei

    2006-01-01

    A micromechanical model for elastic behavior analysis of angle-interlock woven ceramic composites is proposed in this paper. This model takes into account the actual fabric structure by considering the fiber undulation and continuity in space, the cavities between adjacent yarns and the actual cross-section geometry of the yarn. Based on the laminate theory, the elastic properties of 3D angle-interlock woven ceramic composites are predicted. Different numbers of interlaced wefts have almost the same elastic moduli. The thickness of ceramic matrix has little effect on elastic moduli. When the undulation ratio increases longitudinal modulus decreases and the other Young's moduli increase. Good agreement between theoretical predictions and experimental results demonstrates the feasibility of the proposed model in analyzing the elastic properties of3D angle-interlock woven ceramic composites. The results of this paper verify the fact that the method of analyzing polyester matrix composites is suitable for woven ceramic composites.

  2. Experimental analysis of mechanical response of stabilized occipitocervical junction by 3D mark tracking technique

    Directory of Open Access Journals (Sweden)

    Brémand F.

    2010-06-01

    Full Text Available This study is about a biomechanical comparison of some stabilization solutions for the occipitocervical junction. Four kinds of occipito-cervical fixations are analysed in this work: lateral plates fixed by two kinds of screws, lateral plates fixed by hooks and median plate. To study mechanical rigidity of each one, tests have been performed on human skulls by applying loadings and by studying mechanical response of fixations and bone. For this experimental analysis, a specific setup has been developed to impose a load corresponding to the flexion-extension physiological movements. 3D mark tracking technique is employed to measure 3D displacement fields on the bone and on the fixations. Observations of displacement evolution on the bone according to the fixation show different rigidities given by each solution.

  3. Proposição, validação e análise dos modelos que correlacionam estrutura química e atividade biológica Proposition, validation and analysis of QSAR models

    Directory of Open Access Journals (Sweden)

    Anderson Coser Gaudio

    2001-10-01

    Full Text Available The present paper aims to bring under discussion some theoretical and practical aspects about the proposition, validation and analysis of QSAR models based on multiple linear regression. A comprehensive approach for the derivation of extrathermodynamic equations is reviewed. Some examples of QSAR models published in the literature are analyzed and criticized.

  4. 3D kinematic and dynamic analysis of the front crawl tumble turn in elite male swimmers.

    Science.gov (United States)

    Puel, F; Morlier, J; Avalos, M; Mesnard, M; Cid, M; Hellard, P

    2012-02-01

    The aim of this study was to identify kinematic and dynamic variables related to the best tumble turn times (3mRTT, the turn time from 3-m in to 3-m out, independent variable) in ten elite male swimmers using a three-dimensional (3D) underwater analysis protocol and the Lasso (least absolute shrinkage and selection operator) as statistical method. For each swimmer, the best-time turn was analyzed with five stationary and synchronized underwater cameras. The 3D reconstruction was performed using the Direct Linear Transformation algorithm. An underwater piezoelectric 3D force platform completed the set-up to compute dynamic variables. Data were smoothed by the Savitzky-Golay filtering method. Three variables were considered relevant in the best Lasso model (3mRTT=2.58-0.425 RD+0.204 VPe+0.0046 TD): the head-wall distance where rotation starts (RD), the horizontal speed at the force peak (VPe), and the 3D length of the path covered during the turn (TD). Furthermore, bivariate analysis showed that upper body (CUBei) and lower limb extension indexes at first contact (CLLei) were also linked to the turn time (r=-0.65 and pvariables). Thus the best turn times were associated with a long RD, slower VPe and reduced TD. By an early transverse rotation, male elite swimmers reach the wall with a slightly flexed posture that results in fast extension. These swimmers opt for a movement that is oriented forward and they focus on reducing the distance covered. PMID:22176710

  5. Stereoscopic motion analysis in densely packed clusters: 3D analysis of the shimmering behaviour in Giant honey bees

    OpenAIRE

    Hoetzl Thomas; Ruether Matthias; Weihmann Frank; Maurer Michael; Kastberger Gerald; Kranner Ilse; Bischof Horst

    2011-01-01

    Abstract Background The detailed interpretation of mass phenomena such as human escape panic or swarm behaviour in birds, fish and insects requires detailed analysis of the 3D movements of individual participants. Here, we describe the adaptation of a 3D stereoscopic imaging method to measure the positional coordinates of individual agents in densely packed clusters. The method was applied to study behavioural aspects of shimmering in Giant honeybees, a collective defence behaviour that deter...

  6. Human factors flight trial analysis for 2D/3D SVS

    Science.gov (United States)

    Schiefele, Jens; Howland, Duncan; Maris, John; Wipplinger, Patrick

    2004-08-01

    The paper describes flight trials performed in Reno, NV. Flight trial were conducted with a Cheyenne 1 from Marinvent. Twelve pilots flew the Cheyenne in seventy-two approaches to the Reno airfield. All pilots flew completely andomized settings. Three different settings (standard displays, 2D moving map, and 2D/3D moving map) were evaluated. They included seamless evaluation for STAR, approach, and taxi operations. The flight trial goal was to evaluate the objective performance of pilots compared among the different settings. As dependent variables, positional and time accuracy were measured. Analysis was conducted by an ANOVA test. In parallel, all pilots answered subjective Cooper-Harper, situation awareness rating technique (SART), situational awareness probe (SAP), and questionnaires.This article describes the human factor analysis from flight trials performed in Reno, NV. Flight trials were conducted with a Cheyenne 1 from Marinvent. Thirteen pilots flew the Cheyenne in seventy-two approaches to the Reno airfield. All pilots flew completely randomized settings. Three different display configurations: Elec. Flight Information System (EFIS), EFIS and 2D moving map, and 3D SVS Primary Flight Display (PFD) and 2D moving map were evaluated. They included normal/abnormal procedure evaluation for: Steep turns and reversals, Unusual attitude recovery, Radar vector guidance towards terrain, Non-precision approaches, En-route alternate for non-IFR rated pilots encountering IMC, and Taxiing on complex taxi-routes. The flight trial goal was to evaluate the objective performance of pilots for the different display configurations. As dependent variables, positional and time data were measured. Analysis was performed by an ANOVA test. In parallel, all pilots answered subjective NASA Task Load Index, Cooper-Harper, Situation Awareness Rating Technique (SART), and questionnaires. The result shows that pilots flying 2D/3D SVS perform no worse than pilots with conventional

  7. Action Sport Cameras as an Instrument to Perform a 3D Underwater Motion Analysis.

    Science.gov (United States)

    Bernardina, Gustavo R D; Cerveri, Pietro; Barros, Ricardo M L; Marins, João C B; Silvatti, Amanda P

    2016-01-01

    Action sport cameras (ASC) are currently adopted mainly for entertainment purposes but their uninterrupted technical improvements, in correspondence of cost decreases, are going to disclose them for three-dimensional (3D) motion analysis in sport gesture study and athletic performance evaluation quantitatively. Extending this technology to sport analysis however still requires a methodologic step-forward to making ASC a metric system, encompassing ad-hoc camera setup, image processing, feature tracking, calibration and 3D reconstruction. Despite traditional laboratory analysis, such requirements become an issue when coping with both indoor and outdoor motion acquisitions of athletes. In swimming analysis for example, the camera setup and the calibration protocol are particularly demanding since land and underwater cameras are mandatory. In particular, the underwater camera calibration can be an issue affecting the reconstruction accuracy. In this paper, the aim is to evaluate the feasibility of ASC for 3D underwater analysis by focusing on camera setup and data acquisition protocols. Two GoPro Hero3+ Black (frequency: 60Hz; image resolutions: 1280×720/1920×1080 pixels) were located underwater into a swimming pool, surveying a working volume of about 6m3. A two-step custom calibration procedure, consisting in the acquisition of one static triad and one moving wand, carrying nine and one spherical passive markers, respectively, was implemented. After assessing camera parameters, a rigid bar, carrying two markers at known distance, was acquired in several positions within the working volume. The average error upon the reconstructed inter-marker distances was less than 2.5mm (1280×720) and 1.5mm (1920×1080). The results of this study demonstrate that the calibration of underwater ASC is feasible enabling quantitative kinematic measurements with accuracy comparable to traditional motion capture systems.

  8. Action Sport Cameras as an Instrument to Perform a 3D Underwater Motion Analysis.

    Science.gov (United States)

    Bernardina, Gustavo R D; Cerveri, Pietro; Barros, Ricardo M L; Marins, João C B; Silvatti, Amanda P

    2016-01-01

    Action sport cameras (ASC) are currently adopted mainly for entertainment purposes but their uninterrupted technical improvements, in correspondence of cost decreases, are going to disclose them for three-dimensional (3D) motion analysis in sport gesture study and athletic performance evaluation quantitatively. Extending this technology to sport analysis however still requires a methodologic step-forward to making ASC a metric system, encompassing ad-hoc camera setup, image processing, feature tracking, calibration and 3D reconstruction. Despite traditional laboratory analysis, such requirements become an issue when coping with both indoor and outdoor motion acquisitions of athletes. In swimming analysis for example, the camera setup and the calibration protocol are particularly demanding since land and underwater cameras are mandatory. In particular, the underwater camera calibration can be an issue affecting the reconstruction accuracy. In this paper, the aim is to evaluate the feasibility of ASC for 3D underwater analysis by focusing on camera setup and data acquisition protocols. Two GoPro Hero3+ Black (frequency: 60Hz; image resolutions: 1280×720/1920×1080 pixels) were located underwater into a swimming pool, surveying a working volume of about 6m3. A two-step custom calibration procedure, consisting in the acquisition of one static triad and one moving wand, carrying nine and one spherical passive markers, respectively, was implemented. After assessing camera parameters, a rigid bar, carrying two markers at known distance, was acquired in several positions within the working volume. The average error upon the reconstructed inter-marker distances was less than 2.5mm (1280×720) and 1.5mm (1920×1080). The results of this study demonstrate that the calibration of underwater ASC is feasible enabling quantitative kinematic measurements with accuracy comparable to traditional motion capture systems. PMID:27513846

  9. Reconstruction Accuracy Assessment of Surface and Underwater 3D Motion Analysis: A New Approach

    Science.gov (United States)

    de Jesus, Kelly; de Jesus, Karla; Figueiredo, Pedro; Vilas-Boas, João Paulo; Fernandes, Ricardo Jorge; Machado, Leandro José

    2015-01-01

    This study assessed accuracy of surface and underwater 3D reconstruction of a calibration volume with and without homography. A calibration volume (6000 × 2000 × 2500 mm) with 236 markers (64 above and 88 underwater control points—with 8 common points at water surface—and 92 validation points) was positioned on a 25 m swimming pool and recorded with two surface and four underwater cameras. Planar homography estimation for each calibration plane was computed to perform image rectification. Direct linear transformation algorithm for 3D reconstruction was applied, using 1600000 different combinations of 32 and 44 points out of the 64 and 88 control points for surface and underwater markers (resp.). Root Mean Square (RMS) error with homography of control and validations points was lower than without it for surface and underwater cameras (P ≤ 0.03). With homography, RMS errors of control and validation points were similar between surface and underwater cameras (P ≥ 0.47). Without homography, RMS error of control points was greater for underwater than surface cameras (P ≤ 0.04) and the opposite was observed for validation points (P ≤ 0.04). It is recommended that future studies using 3D reconstruction should include homography to improve swimming movement analysis accuracy. PMID:26175796

  10. Reconstruction Accuracy Assessment of Surface and Underwater 3D Motion Analysis: A New Approach

    Directory of Open Access Journals (Sweden)

    Kelly de Jesus

    2015-01-01

    Full Text Available This study assessed accuracy of surface and underwater 3D reconstruction of a calibration volume with and without homography. A calibration volume (6000 × 2000 × 2500 mm with 236 markers (64 above and 88 underwater control points—with 8 common points at water surface—and 92 validation points was positioned on a 25 m swimming pool and recorded with two surface and four underwater cameras. Planar homography estimation for each calibration plane was computed to perform image rectification. Direct linear transformation algorithm for 3D reconstruction was applied, using 1600000 different combinations of 32 and 44 points out of the 64 and 88 control points for surface and underwater markers (resp.. Root Mean Square (RMS error with homography of control and validations points was lower than without it for surface and underwater cameras (P≤0.03. With homography, RMS errors of control and validation points were similar between surface and underwater cameras (P≥0.47. Without homography, RMS error of control points was greater for underwater than surface cameras (P≤0.04 and the opposite was observed for validation points (P≤0.04. It is recommended that future studies using 3D reconstruction should include homography to improve swimming movement analysis accuracy.

  11. Performance Analysis of 3D Massive MIMO Cellular Systems with Collaborative Base Station

    Directory of Open Access Journals (Sweden)

    Xingwang Li

    2014-01-01

    Full Text Available Massive MIMO have drawn considerable attention as they enable significant capacity and coverage improvement in wireless cellular network. However, pilot contamination is a great challenge in massive MIMO systems. Under this circumstance, cooperation and three-dimensional (3D MIMO are emerging technologies to eliminate the pilot contamination and to enhance the performance relative to the traditional interference-limited implementations. Motivated by this, we investigate the achievable sum rate performance of MIMO systems in the uplink employing cooperative base station (BS and 3D MIMO systems. In our model, we consider the effects of both large-scale and small-scale fading, as well as the spatial correlation and indoor-to-outdoor high-rise propagation environment. In particular, we investigate the cooperative communication model based on 3D MIMO and propose a closed-form lower bound on the sum rate. Utilizing this bound, we pursue a “large-system” analysis and provide the asymptotic expression when the number of antennas at the BS grows large, and when the numbers of antennas at transceiver grow large with a fixed ratio. We demonstrate that the lower bound is very tight and becomes exact in the massive MIMO system limits. Finally, under the sum rate maximization condition, we derive the optimal number of UTs to be served.

  12. 3D distribution of interstellar medium in the Galaxy: Preparation for analysis of Gaia observations

    Energy Technology Data Exchange (ETDEWEB)

    Puspitarini, Lucky, E-mail: rosine.lallement@obspm.fr [GEPI Observatoire de Paris, CNRS, Paris Diderot University, 5 Place Jules Janssen, 92190, Meudon (France); Bosscha Observatory and Department of Astronomy, FMIPA, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia); Lallement, Rosine, E-mail: rosine.lallement@obspm.fr [GEPI Observatoire de Paris, CNRS, Paris Diderot University, 5 Place Jules Janssen, 92190, Meudon (France)

    2015-09-30

    Accurate and detailed three-dimensional (3D) maps of Galactic interstellar medium (ISM) are still lacking. One way to obtain such 3D descriptions is to record a large set of individual absorption or reddening measurements toward target stars located at various known distances and directions. The inversion of these measurements using a tomographic method can produce spatial distribution of the ISM. Until recently absorption data were very limited and distances to the target stars are still uncertain, but the situation will greatly improve thanks to current and future massive stellar surveys from ground, and to Gaia mission. To prepare absorption data for inversion from a huge number of stellar spectra, automated tools are needed. We have developed various spectral analysis tools adapted to different type of spectra, early- or late- type star. We also have used diffuse interstellar bands (DIBs) to trace IS structures and kinematics. Although we do not know yet their carriers, they can be a promising tool to trace distant interstellar clouds or Galactic arms. We present some examples of the interstellar fitting and show the potentiality of DIBs in tracing the ISM. We will also briefly show and comment the latest 3D map of the local ISM which reveal nearby cloud complexes and cavities.

  13. Detailed analysis of an optimized FPP-based 3D imaging system

    Science.gov (United States)

    Tran, Dat; Thai, Anh; Duong, Kiet; Nguyen, Thanh; Nehmetallah, Georges

    2016-05-01

    In this paper, we present detail analysis and a step-by-step implementation of an optimized fringe projection profilometry (FPP) based 3D shape measurement system. First, we propose a multi-frequency and multi-phase shifting sinusoidal fringe pattern reconstruction approach to increase accuracy and sensitivity of the system. Second, phase error compensation caused by the nonlinear transfer function of the projector and camera is performed through polynomial approximation. Third, phase unwrapping is performed using spatial and temporal techniques and the tradeoff between processing speed and high accuracy is discussed in details. Fourth, generalized camera and system calibration are developed for phase to real world coordinate transformation. The calibration coefficients are estimated accurately using a reference plane and several gauge blocks with precisely known heights and by employing a nonlinear least square fitting method. Fifth, a texture will be attached to the height profile by registering a 2D real photo to the 3D height map. The last step is to perform 3D image fusion and registration using an iterative closest point (ICP) algorithm for a full field of view reconstruction. The system is experimentally constructed using compact, portable, and low cost off-the-shelf components. A MATLAB® based GUI is developed to control and synchronize the whole system.

  14. 3D Product authenticity model for online retail: An invariance analysis

    Directory of Open Access Journals (Sweden)

    Algharabat, R.

    2010-01-01

    Full Text Available This study investigates the effects of different levels of invariance analysis on three dimensional (3D product authenticity model (3DPAM constructs in the e- retailing context. A hypothetical retailer website presents a variety of laptops using 3D product visualisations. The proposed conceptual model achieves acceptable fit and the hypothesised paths are all valid. We empirically investigate the invariance across the subgroups to validate the results of our 3DPAM. We concluded that the 3D product authenticity model construct was invariant for our sample across different gender, level of education and study backgrounds. These findings suggested that all our subgroups conceptualised the 3DPAM similarly. Also the results show some non-invariance results for the structural and latent mean models. The gender group posits a non-invariance latent mean model. Study backgrounds group reveals a non-invariance result for the structural model. These findings allowed us to understand the 3DPAMs validity in the e-retail context. Managerial implications are explained.

  15. Molecular Modeling Studies of 4,5-Dihydro-1H-pyrazolo[4,3-h] quinazoline Derivatives as Potent CDK2/Cyclin A Inhibitors Using 3D-QSAR and Docking

    Directory of Open Access Journals (Sweden)

    Fa-Jun Song

    2010-09-01

    Full Text Available CDK2/cyclin A has appeared as an attractive drug targets over the years with diverse therapeutic potentials. A computational strategy based on comparative molecular fields analysis (CoMFA and comparative molecular similarity indices analysis (CoMSIA followed by molecular docking studies were performed on a series of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as potent CDK2/cyclin A inhibitors. The CoMFA and CoMSIA models, using 38 molecules in the training set, gave r2cv values of 0.747 and 0.518 and r2 values of 0.970 and 0.934, respectively. 3D contour maps generated by the CoMFA and CoMSIA models were used to identify the key structural requirements responsible for the biological activity. Molecular docking was applied to explore the binding mode between the ligands and the receptor. The information obtained from molecular modeling studies may be helpful to design novel inhibitors of CDK2/cyclin A with desired activity.

  16. LEWICE3D/GlennHT Particle Analysis of the Honeywell Al502 Low Pressure Compressor

    Science.gov (United States)

    Bidwell, Colin S.; Rigby, David L.

    2015-01-01

    A flow and ice particle trajectory analysis was performed for the booster of the Honeywell AL502 engine. The analysis focused on two closely related conditions one of which produced a rollback and another which did not rollback during testing in the Propulsion Systems Lab at NASA Glenn Research Center. The flow analysis was generated using the NASA Glenn GlennHT flow solver and the particle analysis was generated using the NASA Glenn LEWICE3D v3.56 ice accretion software. The flow and particle analysis used a 3D steady flow, mixing plane approach to model the transport of flow and particles through the engine. The inflow conditions for the rollback case were: airspeed, 145 ms; static pressure, 33,373 Pa; static temperature, 253.3 K. The inflow conditions for the non-roll-back case were: airspeed, 153 ms; static pressure, 34,252 Pa; static temperature, 260.1 K. Both cases were subjected to an ice particle cloud with a median volume diameter of 24 microns, an ice water content of 2.0 gm3 and a relative humidity of 100 percent. The most significant difference between the rollback and non-rollback conditions was the inflow static temperature which was 6.8 K higher for the non-rollback case.

  17. 3D TRANSIENT COUPLED THERMO-ELASTIC-PLASTIC CONTACT SEALING ANALYSIS OF REACTOR PRESSURE VESSEL

    Institute of Scientific and Technical Information of China (English)

    Du Xuesong; Li Runfang; Lin Tengjiao

    2005-01-01

    Sealing analysis of sealing system in reactor pressure vessels is relevant with multiple nonlinear coupled-field effects, so even large-scale commercial finite element software cannot finish the complicated analysis. A fmite element method of 3D transient coupled thermo-elastic-plastic contact sealing analysis for reactor pressure vessels is presented, in which the surface nonlinearity,material nonlinearity, transient heat transfer nonlinearity and multiple coupled effect are taken into account and the sealing equation is coupling solved in iterative procedure. At the same time, a computational analysis program is developed, which is applied in the sealing analysis of experimental reactor pressure vessel, and the numerical results are in good coincidence with the experimental results. This program is also successful in analyzing the practical problem in engineering.

  18. Employing conformational analysis in the molecular modeling of agrochemicals: insights on QSAR parameters of 2,4-D

    Directory of Open Access Journals (Sweden)

    Matheus Puggina de Freitas

    2013-12-01

    Full Text Available A common practice to compute ligand conformations of compounds with various degrees of freedom to be used in molecular modeling (QSAR and docking studies is to perform a conformational distribution based on repeated random sampling, such as Monte-Carlo methods. Further calculations are often required. This short review describes some methods used for conformational analysis and the implications of using selected conformations in QSAR. A case study is developed for 2,4-dichlorophenoxyacetic acid (2,4-D, a widely used herbicide which binds to TIR1 ubiquitin ligase enzyme. The use of such an approach and semi-empirical calculations did not achieve all possible minima for 2,4-D. In addition, the conformations and respective energies obtained by the semi-empirical AM1 method do not match the calculated trends obtained by a high level DFT method. Similar findings were obtained for the carboxylate anion, which is the bioactive form. Finally, the crystal bioactive structure of 2,4-D was not found as a minimum when using Monte-Carlo/AM1 and is similarly populated with another conformer in implicit water solution according to optimization at the B3LYP/aug-cc-pVDZ level. Therefore, quantitative structure-activity relationship (QSAR methods based on three dimensional chemical structures are not fundamental to provide predictive models for 2,4-D congeners as TIR1 ubiquitin ligase ligands, since they do not necessarily reflect the bioactive conformation of this molecule. This probably extends to other systems.

  19. Semi-automated 3D leaf reconstruction and analysis of trichome patterning from light microscopic images.

    Directory of Open Access Journals (Sweden)

    Henrik Failmezger

    2013-04-01

    Full Text Available Trichomes are leaf hairs that are formed by single cells on the leaf surface. They are known to be involved in pathogen resistance. Their patterning is considered to emerge from a field of initially equivalent cells through the action of a gene regulatory network involving trichome fate promoting and inhibiting factors. For a quantitative analysis of single and double mutants or the phenotypic variation of patterns in different ecotypes, it is imperative to statistically evaluate the pattern reliably on a large number of leaves. Here we present a method that enables the analysis of trichome patterns at early developmental leaf stages and the automatic analysis of various spatial parameters. We focus on the most challenging young leaf stages that require the analysis in three dimensions, as the leaves are typically not flat. Our software TrichEratops reconstructs 3D surface models from 2D stacks of conventional light-microscope pictures. It allows the GUI-based annotation of different stages of trichome development, which can be analyzed with respect to their spatial distribution to capture trichome patterning events. We show that 3D modeling removes biases of simpler 2D models and that novel trichome patterning features increase the sensitivity for inter-accession comparisons.

  20. Depth migration and de-migration for 3-D migration velocity analysis; Migration profondeur et demigration pour l'analyse de vitesse de migration 3D

    Energy Technology Data Exchange (ETDEWEB)

    Assouline, F.

    2001-07-01

    3-D seismic imaging of complex geologic structures requires the use of pre-stack imaging techniques, the post-stack ones being unsuitable in that case. Indeed, pre-stack depth migration is a technique which allows to image accurately complex structures provided that we have at our disposal a subsurface velocity model accurate enough. The determination of this velocity model is thus a key element for seismic imaging, and to this end, migration velocity analysis methods have met considerable interest. The SMART method is a specific migration velocity analysis method: the singularity of this method is that it does not rely on any restrictive assumptions on the complexity of the velocity model to determine. The SMART method uses a detour through the pre-stack depth migrated domain for extracting multi-offset kinematic information hardly accessible in the time domain. Once achieved the interpretation of the pre-stack depth migrated seismic data, a kinematic de-migration technique of the interpreted events enables to obtain a consistent kinematic database (i.e. reflection travel-times). Then, the inversion of these travel-times, by means of reflection tomography, allows the determination of an accurate velocity model. To be able to really image geologic structures for which the 3-D feature is predominant, we have studied the implementation of migration velocity analysis in 3-D in the context of the SMART method, and more generally, we have developed techniques allowing to overcome the intrinsic difficulties in the 3-D aspects of seismic imaging. Indeed, although formally the SMART method can be directly applied to the case of 3-D complex structures, the feasibility of its implementation requires to choose well the imaging domain. Once this choice done, it is also necessary to conceive a method allowing, via the associated de-migration, to obtain the reflection travel-times. We first consider the offset domain which constitutes, still today, the strategy most usually used

  1. Brain SPECT analysis by 3D-SSP and clinical features of Parkinson's disease

    International Nuclear Information System (INIS)

    The aim of the present study is to investigate the association of symptoms in Parkinson's disease (PD) with cerebral perfusion on single photon emission computed tomography (SPECT). The clinical features of PD were compared with SPECT images of the brain obtained by three-dimensional stereotactic surface projection (3D-SSP) analysis. Thirty-eight patients who had PD without dementia (17 men and 21 women with a mean age of 68.6±4.7 years) were enrolled in this study. Their symptoms were rated using the unified parkinson's disease rating scale (UPDRS). Within a week, all patients were examined by SPECT with I-123, and reconstructed images were analyzed with 3D-SSP using an image-analysis software, iSSP ver. 3.5. Data on brain surface perfusion extracted by 3D-SSP analysis were compared between the PD patients and the normal control group. The same comparisons were made for subgroups of PD patients with severe symptoms, such as tremor, gait disturbance, bradykinesia, and the UPDRS motor score. Cerebral perfusion was decreased at the anterior cingulate cortex and occipital lobe of the PD patients compared with the normal controls. In the subgroups with severe gait disturbance and severe bradykinesia, additional hypoperfusion was seen at the lateral frontal association and lateral temporal association and the medial frontal gyrus, and by the pixel-by-pixel comparison, perfusion was significantly decreased (p<0.05) at the medial frontal gyrus and anterior cingulate cortex compared with the normal control group. In PD patients, severe gait disturbance and bradykinesia may be correlated with hypoperfusion of the medial aspect of the frontal lobe. This suggests that functional disturbance of the supplementary motor area and other parts of the frontal lobe are involved in the development of gait disturbance and bradykinesia in PD. (author)

  2. 3D visualisation and analysis of single and coalescing tracks in Solid state Nuclear Track Detectors

    Science.gov (United States)

    Wertheim, David; Gillmore, Gavin; Brown, Louise; Petford, Nick

    2010-05-01

    Exposure to radon gas (222Rn) and associated ionising decay products can cause lung cancer in humans (1). Solid state Nuclear Track Detectors (SSNTDs) can be used to monitor radon concentrations (2). Radon particles form tracks in the detectors and these tracks can be etched in order to enable 2D surface image analysis. We have previously shown that confocal microscopy can be used for 3D visualisation of etched SSNTDs (3). The aim of the study was to further investigate track angles and patterns in SSNTDs. A 'LEXT' confocal laser scanning microscope (Olympus Corporation, Japan) was used to acquire 3D image datasets of five CR-39 plastic SSNTD's. The resultant 3D visualisations were analysed by eye and inclination angles assessed on selected tracks. From visual assessment, single isolated tracks as well as coalescing tracks were observed on the etched detectors. In addition varying track inclination angles were observed. Several different patterns of track formation were seen such as single isolated and double coalescing tracks. The observed track angles of inclination may help to assess the angle at which alpha particles hit the detector. Darby, S et al. Radon in homes and risk of lung cancer : collaborative analysis of individual data from 13 European case-control studies. British Medical Journal 2005; 330, 223-226. Phillips, P.S., Denman, A.R., Crockett, R.G.M., Gillmore, G., Groves-Kirkby, C.J., Woolridge, A., Comparative Analysis of Weekly vs. Three monthly radon measurements in dwellings. DEFRA Report No., DEFRA/RAS/03.006. (2004). Wertheim D, Gillmore G, Brown L, and Petford N. A new method of imaging particle tracks in Solid State Nuclear Track Detectors. Journal of Microscopy 2010; 237: 1-6.

  3. THEORETICAL ANALYSIS OF COORDINATES MEASUREMENT BY FLEXIBLE 3D MEASURING SYSTEM

    Institute of Scientific and Technical Information of China (English)

    ZHANG Guoyu; SUN Tianxiang; WANG Lingyun; XU Xiping

    2007-01-01

    The system mathematical model of flexible 3D measuring system is built by theoretical analysis, and the theoretical formula for measuring space point coordinate is also derived.Frog-jumping based coordinate transform method is put forward in order to solve measuring problem for large size parts. The flog-jumping method is discussed, and the coordinate transform mathematical model is method of the space point coordinate compared to original value, and an advanced method is provided. Form the space point coordinate transform formula can derive the calculation measuring method for measuring large size parts.

  4. Stiffness Analysis of 3-d.o.f. Overconstrained Translational Parallel Manipulators

    CERN Document Server

    Pashkevich, Anatoly; Wenger, Philippe

    2008-01-01

    The paper presents a new stiffness modelling method for overconstrained parallel manipulators, which is applied to 3-d.o.f. translational mechanisms. It is based on a multidimensional lumped-parameter model that replaces the link flexibility by localized 6-d.o.f. virtual springs. In contrast to other works, the method includes a FEA-based link stiffness evaluation and employs a new solution strategy of the kinetostatic equations, which allows computing the stiffness matrix for the overconstrained architectures and for the singular manipulator postures. The advantages of the developed technique are confirmed by application examples, which deal with comparative stiffness analysis of two translational parallel manipulators.

  5. 3-D in vivo brain tumor geometry study by scaling analysis

    Science.gov (United States)

    Torres Hoyos, F.; Martín-Landrove, M.

    2012-02-01

    A new method, based on scaling analysis, is used to calculate fractal dimension and local roughness exponents to characterize in vivo 3-D tumor growth in the brain. Image acquisition was made according to the standard protocol used for brain radiotherapy and radiosurgery, i.e., axial, coronal and sagittal magnetic resonance T1-weighted images, and comprising the brain volume for image registration. Image segmentation was performed by the application of the k-means procedure upon contrasted images. We analyzed glioblastomas, astrocytomas, metastases and benign brain tumors. The results show significant variations of the parameters depending on the tumor stage and histological origin.

  6. World's first ABWR start-up test analysis with 3-D transient computational code

    International Nuclear Information System (INIS)

    The Kashiwazaki-Kariwa Nuclear Power Station Unit 6, the world's first Advanced BWR (ABWR), began commercial operation from November 1996 following one year of start-up tests. A large number of variables which may be used to validate the advanced design features were obtained from transient tests. These test data are now being used for the qualification of TRACG, a BWR 3-D transient analysis code. Calculated results show that TRACG is fully capable of accurately predicting ABWR transient response and will be useful for application to future plant designs

  7. Object data mining and analysis on 3D images of high precision industrial CT

    International Nuclear Information System (INIS)

    There are some areas of interest on 3D images of the high precision industrial CT, such as defects caused during the production process. In order to take a close analysis of these areas, the image processing software Amira was used on the data of a particular work piece sample to do defects segmentation and display, defects measurement. evaluation and documentation. A data set obtained by scanning a vise sample using the lab CT system was analyzed and the results turn out to be fairly good. (authors)

  8. Analysis of the Possibilities of Using Low-Cost Scanning System in 3d Modeling

    Science.gov (United States)

    Kedzierski, M.; Wierzbickia, D.; Fryskowska, A.; Chlebowska, B.

    2016-06-01

    The laser scanning technique is still a very popular and fast growing method of obtaining information on modeling 3D objects. The use of low-cost miniature scanners creates new opportunities for small objects of 3D modeling based on point clouds acquired from the scan. The same, the development of accuracy and methods of automatic processing of this data type is noticeable. The article presents methods of collecting raw datasets in the form of a point-cloud using a low-cost ground-based laser scanner FabScan. As part of the research work 3D scanner from an open source FabLab project was constructed. In addition, the results for the analysis of the geometry of the point clouds obtained by using a low-cost laser scanner were presented. Also, some analysis of collecting data of different structures (made of various materials such as: glass, wood, paper, gum, plastic, plaster, ceramics, stoneware clay etc. and of different shapes: oval and similar to oval and prism shaped) have been done. The article presents two methods used for analysis: the first one - visual (general comparison between the 3D model and the real object) and the second one - comparative method (comparison between measurements on models and scanned objects using the mean error of a single sample of observations). The analysis showed, that the low-budget ground-based laser scanner FabScan has difficulties with collecting data of non-oval objects. Items built of glass painted black also caused problems for the scanner. In addition, the more details scanned object contains, the lower the accuracy of the collected point-cloud is. Nevertheless, the accuracy of collected data (using oval-straight shaped objects) is satisfactory. The accuracy, in this case, fluctuates between ± 0,4 mm and ± 1,0 mm whereas when using more detailed objects or a rectangular shaped prism the accuracy is much more lower, between 2,9 mm and ± 9,0 mm. Finally, the publication presents the possibility (for the future expansion of

  9. ANALYSIS OF THE POSSIBILITIES OF USING LOW-COST SCANNING SYSTEM IN 3D MODELING

    Directory of Open Access Journals (Sweden)

    M. Kedzierski

    2016-06-01

    Full Text Available The laser scanning technique is still a very popular and fast growing method of obtaining information on modeling 3D objects. The use of low-cost miniature scanners creates new opportunities for small objects of 3D modeling based on point clouds acquired from the scan. The same, the development of accuracy and methods of automatic processing of this data type is noticeable. The article presents methods of collecting raw datasets in the form of a point-cloud using a low-cost ground-based laser scanner FabScan. As part of the research work 3D scanner from an open source FabLab project was constructed. In addition, the results for the analysis of the geometry of the point clouds obtained by using a low-cost laser scanner were presented. Also, some analysis of collecting data of different structures (made of various materials such as: glass, wood, paper, gum, plastic, plaster, ceramics, stoneware clay etc. and of different shapes: oval and similar to oval and prism shaped have been done. The article presents two methods used for analysis: the first one - visual (general comparison between the 3D model and the real object and the second one - comparative method (comparison between measurements on models and scanned objects using the mean error of a single sample of observations. The analysis showed, that the low-budget ground-based laser scanner FabScan has difficulties with collecting data of non-oval objects. Items built of glass painted black also caused problems for the scanner. In addition, the more details scanned object contains, the lower the accuracy of the collected point-cloud is. Nevertheless, the accuracy of collected data (using oval-straight shaped objects is satisfactory. The accuracy, in this case, fluctuates between ± 0,4 mm and ± 1,0 mm whereas when using more detailed objects or a rectangular shaped prism the accuracy is much more lower, between 2,9 mm and ± 9,0 mm. Finally, the publication presents the possibility (for the

  10. General beam cross-section analysis using a 3D finite element slice

    DEFF Research Database (Denmark)

    Couturier, Philippe; Krenk, Steen

    2014-01-01

    an analytical solution is available. The paper also shows an application to wind turbine blade cross-sections and discusses the effect of the finite element discretization on the cross-section properties such as stiffness parameters and the location of the elastic and shear centers.......A formulation for analysis of general cross-section properties has been developed. This formulation is based on the stress-strain states in the classic six equilibrium modes of a beam by considering a finite thickness slice modelled by a single layer of 3D finite elements. The displacement...

  11. 3D Simulation of Storm Surge Disaster Based on Scenario Analysis

    Institute of Scientific and Technical Information of China (English)

    王晓玲; 孙小沛; 张胜利; 孙蕊蕊; 李瑞金; 朱泽彪

    2016-01-01

    The occurrence of storm surge disaster is often accompanied with floodplain, overflow, dike breach and other complex phenomena, while current studies on storm surge flooding are more concentrated on the 1D/2D numerical simulation of single disaster scenario (floodplain, overflow or dike breach), ignoring the composite ef-fects of various phenomena. Therefore, considering the uncertainty in the disaster process of storm surge, scenario analysis was firstly proposed to identify the composite disaster scenario including multiple phenomena by analyzing key driving forces, building scenario matrix and deducing situation logic. Secondly, by combining the advantages of k-ωand k-εmodels in the wall treatment, a shear stress transmission k-ωmodel coupled with VOF was proposed to simulate the 3D flood routing for storm surge disaster. Thirdly, risk degree was introduced to make the risk analysis of storm surge disaster. Finally, based on the scenario analysis, four scenarios with different storm surge intensity (100-year and 200-year frequency) were identified in Tianjin Binhai New Area. Then, 3D numerical simulation and risk map were made for the case.

  12. Linearized FUN3D for Rapid Aeroelastic and Aeroservoelastic Design and Analysis Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The overall objective of this Phase I project is to develop a hybrid approach in FUN3D, referred herein to as the Linearized FUN3D, for rapid aeroelastic and...

  13. Developments in the analysis of 3D piping and shells by means of PAULA code

    International Nuclear Information System (INIS)

    Non linear analyses of three dimensional piping and shells are becoming more and more common, in the safety analysis of nuclear power plants. The pipe whip accident, the Hypothetic core Distruptive Accident (HCDA) for LMFBR represent, two significative examples, where non linear analyses of the pressure boundary have been used with considerable success. Seismic analysis and other extreme loading of conditions are other cases, where non linear analyses have been used even if not extensively due to cost reasons. The authors have presented a code, named PAULA to deal with the 3D non linear analysis of piping; it is the aim of this paper to briefly describe the basic library of PAULA and to describe the new shell elements in some more detail. (orig./GL)

  14. Analysis of Impact of 3D Printing Technology on Traditional Manufacturing Technology

    Science.gov (United States)

    Wu, Niyan; Chen, Qi; Liao, Linzhi; Wang, Xin

    With quiet rise of 3D printing technology in automobile, aerospace, industry, medical treatment and other fields, many insiders hold different opinions on its development. This paper objectively analyzes impact of 3D printing technology on mold making technology and puts forward the idea of fusion and complementation of 3D printing technology and mold making technology through comparing advantages and disadvantages of 3D printing mold and traditional mold making technology.

  15. Modification, biological evaluation and 3D QSAR studies of novel 2-(1,3-diaryl- 4,5-dihydro-1H-pyrazol-5-ylphenol derivatives as inhibitors of B-Raf kinase.

    Directory of Open Access Journals (Sweden)

    Yu-Shun Yang

    Full Text Available A series of novel 2-(1,3-diaryl- 4,5-dihydro-1H-pyrazol-5-ylphenol derivatives (C1-C24 have been synthesized. The B-Raf inhibitory activity and anti-proliferation activity of these compounds have been tested. Compound C6 displayed the most potent biological activity against B-RafV600E (IC50 = 0.15 µM and WM266.4 human melanoma cell line (GI50 = 1.75 µM, being comparable with the positive control (Vemurafenib and Erlotinib and more potent than our previous best compounds. The docking simulation was performed to analyze the probable binding models and poses while the QSAR model was built to check the previous work as well as to introduce new directions. This work aimed at seeking more potent inhibitors as well as discussing some previous findings. As a result, the introduction of ortho-hydroxyl group on 4,5-dihydro-1H-pyrazole skeleton did reinforce the anti-tumor activity while enlarging the group on N-1 of pyrazoline was also helpful.

  16. 3-D analysis of semiconductor dopant distributions in a patterned structure using LEAP

    Energy Technology Data Exchange (ETDEWEB)

    Moore, J.S. [Department of Materials Science and Engineering, University of Florida, P.O. Box 116130, 525 Engineering Builing, Gainesville, FL 32611 (United States)], E-mail: jsm200@ufl.edu; Jones, K.S. [Department of Materials Science and Engineering, University of Florida, P.O. Box 116130, 525 Engineering Builing, Gainesville, FL 32611 (United States); Kennel, H.; Corcoran, S. [Intel Corporation, Hillsboro, OR (United States)

    2008-05-15

    This work presents the first 3-D analysis of lateral dopant diffusion in a patterned structure using a pulsed laser-assisted local electrode atom probe (LEAP). A structure similar to a device channel was created for this work by performing a 3 keV, 1x10{sup 15} cm{sup -2} As{sup +} implant on a poly-Si line patterned wafer with 70 nm line width and 200 nm line pitch. The wafer was subsequently annealed at 950 deg. C for 1 s. LEAP samples were made using a site-selective in-situ focused ion beam (FIB) process. The results from LEAP analysis were then compared with high-resolution transmission electron microscopy (HRTEM) and Florida object-oriented process simulator (FLOOPS) results. Good structural agreement was found between the LEAP and HRTEM results. Several 1-D As concentration profiles extracted from the LEAP data were also found to be in good agreement with FLOOPS process simulation results. These profiles also represent for the first time that results from a 3-D process simulator have been able to be confirmed experimentally using a single sample.

  17. 3D finite element model of the diabetic neuropathic foot: a gait analysis driven approach.

    Science.gov (United States)

    Guiotto, Annamaria; Sawacha, Zimi; Guarneri, Gabriella; Avogaro, Angelo; Cobelli, Claudio

    2014-09-22

    Diabetic foot is an invalidating complication of diabetes that can lead to foot ulcers. Three-dimensional (3D) finite element analysis (FEA) allows characterizing the loads developed in the different anatomical structures of the foot in dynamic conditions. The aim of this study was to develop a subject specific 3D foot FE model (FEM) of a diabetic neuropathic (DNS) and a healthy (HS) subject, whose subject specificity can be found in term of foot geometry and boundary conditions. Kinematics, kinetics and plantar pressure (PP) data were extracted from the gait analysis trials of the two subjects with this purpose. The FEM were developed segmenting bones, cartilage and skin from MRI and drawing a horizontal plate as ground support. Materials properties were adopted from previous literature. FE simulations were run with the kinematics and kinetics data of four different phases of the stance phase of gait (heel strike, loading response, midstance and push off). FEMs were then driven by group gait data of 10 neuropathic and 10 healthy subjects. Model validation focused on agreement between FEM-simulated and experimental PP. The peak values and the total distribution of the pressures were compared for this purpose. Results showed that the models were less robust when driven from group data and underestimated the PP in each foot subarea. In particular in the case of the neuropathic subject's model the mean errors between experimental and simulated data were around the 20% of the peak values. This knowledge is crucial in understanding the aetiology of diabetic foot.

  18. Shape Analysis of 3D Head Scan Data for U.S. Respirator Users

    Directory of Open Access Journals (Sweden)

    Slice DennisE

    2010-01-01

    Full Text Available In 2003, the National Institute for Occupational Safety and Health (NIOSH conducted a head-and-face anthropometric survey of diverse, civilian respirator users. Of the 3,997 subjects measured using traditional anthropometric techniques, surface scans and 26 three-dimensional (3D landmark locations were collected for 947 subjects. The objective of this study was to report the size and shape variation of the survey participants using the 3D data. Generalized Procrustes Analysis (GPA was conducted to standardize configurations of landmarks associated with individuals into a common coordinate system. The superimposed coordinates for each individual were used as commensurate variables that describe individual shape and were analyzed using Principal Component Analysis (PCA to identify population variation. The first four principal components (PC account for 49% of the total sample variation. The first PC indicates that overall size is an important component of facial variability. The second PC accounts for long and narrow or short and wide faces. Longer narrow orbits versus shorter wider orbits can be described by PC3, and PC4 represents variation in the degree of ortho/prognathism. Geometric Morphometrics provides a detailed and interpretable assessment of morphological variation that may be useful in assessing respirators and devising new test and certification standards.

  19. Segmentation, Reconstruction, and Analysis of Blood Thrombus Formation in 3D 2-Photon Microscopy Images

    Directory of Open Access Journals (Sweden)

    Xu Zhiliang

    2010-01-01

    Full Text Available We study the problem of segmenting, reconstructing, and analyzing the structure growth of thrombi (clots in blood vessels in vivo based on 2-photon microscopic image data. First, we develop an algorithm for segmenting clots in 3D microscopic images based on density-based clustering and methods for dealing with imaging artifacts. Next, we apply the union-of-balls (or alpha-shape algorithm to reconstruct the boundary of clots in 3D. Finally, we perform experimental studies and analysis on the reconstructed clots and obtain quantitative data of thrombus growth and structures. We conduct experiments on laser-induced injuries in vessels of two types of mice (the wild type and the type with low levels of coagulation factor VII and analyze and compare the developing clot structures based on their reconstructed clots from image data. The results we obtain are of biomedical significance. Our quantitative analysis of the clot composition leads to better understanding of the thrombus development, and is valuable to the modeling and verification of computational simulation of thrombogenesis.

  20. A 3D endoscopy reconstruction as a saliency map for analysis of polyp shapes

    Science.gov (United States)

    Ruano, Josue; Martínez, Fabio; Gómez, Martín.; Romero, Eduardo

    2015-01-01

    A first diagnosis of colorectal cancer is performed by examination of polyp shape and appearance during an endoscopy routine procedure. However, the video-endoscopy is highly noisy because exacerbated physiological conditions like increased motility or secretion may limit the visual analysis of lesions. In this work a 3D reconstruction of the digestive tract is proposed, facilitating the polyp shape evaluation by highlighting its surface geometry and allowing an analysis from different perspectives. The method starts by a spatio-temporal map, constructed to group the different regions of the tract by their similar dynamic patterns during the sequence. Then, such map was convolved with a second derivative of a Gaussian kernel that emulates the camera distortion and allows to highlight the polyp surface. The position initialization in each frame of the kernel was computed from expert manual delineation and propagated along the sequence based on. Results show reliable reconstructions, with a salient 3D polyp structure that can then be better observed.

  1. Robust object tracking techniques for vision-based 3D motion analysis applications

    Science.gov (United States)

    Knyaz, Vladimir A.; Zheltov, Sergey Y.; Vishnyakov, Boris V.

    2016-04-01

    Automated and accurate spatial motion capturing of an object is necessary for a wide variety of applications including industry and science, virtual reality and movie, medicine and sports. For the most part of applications a reliability and an accuracy of the data obtained as well as convenience for a user are the main characteristics defining the quality of the motion capture system. Among the existing systems for 3D data acquisition, based on different physical principles (accelerometry, magnetometry, time-of-flight, vision-based), optical motion capture systems have a set of advantages such as high speed of acquisition, potential for high accuracy and automation based on advanced image processing algorithms. For vision-based motion capture accurate and robust object features detecting and tracking through the video sequence are the key elements along with a level of automation of capturing process. So for providing high accuracy of obtained spatial data the developed vision-based motion capture system "Mosca" is based on photogrammetric principles of 3D measurements and supports high speed image acquisition in synchronized mode. It includes from 2 to 4 technical vision cameras for capturing video sequences of object motion. The original camera calibration and external orientation procedures provide the basis for high accuracy of 3D measurements. A set of algorithms as for detecting, identifying and tracking of similar targets, so for marker-less object motion capture is developed and tested. The results of algorithms' evaluation show high robustness and high reliability for various motion analysis tasks in technical and biomechanics applications.

  2. Mechanical analysis of single myocyte contraction in a 3-D elastic matrix.

    Directory of Open Access Journals (Sweden)

    John Shaw

    Full Text Available BACKGROUND: Cardiac myocytes experience mechanical stress during each heartbeat. Excessive mechanical stresses under pathological conditions cause functional and structural remodeling that lead to heart diseases, yet the precise mechanisms are still incompletely understood. To study the cellular and molecular level mechanotransduction mechanisms, we developed a new 'cell-in-gel' experimental system to exert multiaxial (3-D stresses on a single myocyte during active contraction. METHODS: Isolated myocytes are embedded in an elastic hydrogel to simulate the mechanical environment in myocardium (afterload. When electrically stimulated, the in-gel myocyte contracts while the matrix resists shortening and broadening of the cell, exerting normal and shear stresses on the cell. Here we provide a mechanical analysis, based on the Eshelby inclusion problem, of the 3-D strain and stress inside and outside the single myocyte during contraction in an elastic matrix. RESULTS: (1 The fractional shortening of the myocyte depends on the cell's geometric dimensions and the relative stiffness of the cell to the gel. A slender or softer cell has less fractional shortening. A myocyte of typical dimensions embedded in a gel of similar elastic stiffness can contract only 20% of its load-free value. (2 The longitudinal stress inside the cell is about 15 times the transverse stress level. (3 The traction on the cell surface is highly non-uniform, with a maximum near its ends, showing 'hot spots' at the location of intercalated disks. (4 The mechanical energy expenditure of the myocyte increases with the matrix stiffness in a monotonic and nonlinear manner. CONCLUSION: Our mechanical analyses provide analytic solutions that readily lend themselves to parametric studies. The resulting 3-D mapping of the strain and stress states serve to analyze and interpret ongoing cell-in-gel experiments, and the mathematical model provides an essential tool to decipher and quantify

  3. 3D geometry analysis of the medial meniscus--a statistical shape modeling approach.

    Science.gov (United States)

    Vrancken, A C T; Crijns, S P M; Ploegmakers, M J M; O'Kane, C; van Tienen, T G; Janssen, D; Buma, P; Verdonschot, N

    2014-10-01

    The geometry-dependent functioning of the meniscus indicates that detailed knowledge on 3D meniscus geometry and its inter-subject variation is essential to design well functioning anatomically shaped meniscus replacements. Therefore, the aim of this study was to quantify 3D meniscus geometry and to determine whether variation in medial meniscus geometry is size- or shape-driven. Also we performed a cluster analysis to identify distinct morphological groups of medial menisci and assessed whether meniscal geometry is gender-dependent. A statistical shape model was created, containing the meniscus geometries of 35 subjects (20 females, 15 males) that were obtained from MR images. A principal component analysis was performed to determine the most important modes of geometry variation and the characteristic changes per principal component were evaluated. Each meniscus from the original dataset was then reconstructed as a linear combination of principal components. This allowed the comparison of male and female menisci, and a cluster analysis to determine distinct morphological meniscus groups. Of the variation in medial meniscus geometry, 53.8% was found to be due to primarily size-related differences and 29.6% due to shape differences. Shape changes were most prominent in the cross-sectional plane, rather than in the transverse plane. Significant differences between male and female menisci were only found for principal component 1, which predominantly reflected size differences. The cluster analysis resulted in four clusters, yet these clusters represented two statistically different meniscal shapes, as differences between cluster 1, 2 and 4 were only present for principal component 1. This study illustrates that differences in meniscal geometry cannot be explained by scaling only, but that different meniscal shapes can be distinguished. Functional analysis, e.g. through finite element modeling, is required to assess whether these distinct shapes actually influence

  4. Analysis of bite marks in foodstuffs by computer tomography (cone beam CT)--3D reconstruction.

    Science.gov (United States)

    Marques, Jeidson; Musse, Jamilly; Caetano, Catarina; Corte-Real, Francisco; Corte-Real, Ana Teresa

    2013-12-01

    The use of three-dimensional (3D) analysis of forensic evidence is highlighted in comparison with traditional methods. This three-dimensional analysis is based on the registration of the surface from a bitten object. The authors propose to use Cone Beam Computed Tomography (CBCT), which is used in dental practice, in order to study the surface and interior of bitten objects and dental casts of suspects. In this study, CBCT is applied to the analysis of bite marks in foodstuffs, which may be found in a forensic case scenario. 6 different types of foodstuffs were used: chocolate, cheese, apple, chewing gum, pizza and tart (flaky pastry and custard). The food was bitten into and dental casts of the possible suspects were made. The dental casts and bitten objects were registered using an x-ray source and the CBCT equipment iCAT® (Pennsylvania, EUA). The software InVivo5® (Anatomage Inc, EUA) was used to visualize and analyze the tomographic slices and 3D reconstructions of the objects. For each material an estimate of its density was assessed by two methods: HU values and specific gravity. All the used materials were successfully reconstructed as good quality 3D images. The relative densities of the materials in study were compared. Amongst the foodstuffs, the chocolate had the highest density (median value 100.5 HU and 1,36 g/cm(3)), while the pizza showed to have the lowest (median value -775 HU and 0,39 g/cm(3)), on both scales. Through tomographic slices and three-dimensional reconstructions it was possible to perform the metric analysis of the bite marks in all the foodstuffs, except for the pizza. These measurements could also be obtained from the dental casts. The depth of the bite mark was also successfully determined in all the foodstuffs except for the pizza. Cone Beam Computed Tomography has the potential to become an important tool for forensic sciences, namely for the registration and analysis of bite marks in foodstuffs that may be found in a crime

  5. Trend Analysis for the Market and Application Development of 3D Printing

    OpenAIRE

    Chin-Ching Yeh

    2014-01-01

    In 2011, the Economist newspaper declared the advent of 3D printing, also known as Additive Manufacturing (AM), to herald the start of the Third Industrial Revolution. Chris Anderson, originator of the “long-tail theory”, not only authored Makers, a book on3D printing, but also co-founded 3D Robotics to realize his vision for the potential of 3D printing by applying his perspectives embedded in his book. Nevertheless, opposing viewpoints suggest that 3D printing may not be the game changer it...

  6. TORT-TD/ATTICA3D: a coupled neutron transport and thermal hydraulics code system for 3-D transient analysis of gas cooled high temperature reactors

    International Nuclear Information System (INIS)

    Comprehensive safety studies of high temperature gas cooled reactors (HTR) require full three dimensional coupled treatments of both neutron kinetics and thermal-hydraulics. In a common effort, GRS and IKE developed the coupled code system TORT-TD/ATTICA3D for pebble bed type HTR that connects the 3-D transient discrete-ordinates transport code TORT-TD with the 3-D porous medium thermal-hydraulics code ATTICA3D. In this paper, the physical models and calculation capabilities of TORT-TD and ATTICA3D are presented, focusing on model improvements in ATTICA3D and extensions made in TORT-TD related to HTR application. For first applications, the OECD/NEA/NSC PBMR-400 benchmark has been chosen. Results obtained with TORT-TD/ATTICA3D will be shown for transient exercises, e.g. control rod withdrawal and a control rod ejection. Results are compared to other benchmark participants' solutions with special focus on fuel temperature modelling features of ATTICA3D. The provided “grey-curtain” nuclear cross section libraries have been used. First results on 3-D effects during a control rod withdrawal transient will be presented. (author)

  7. Shakedown Analysis of 3-D Structures Using the Boundary Element Method Based on the Static Theorem

    Institute of Scientific and Technical Information of China (English)

    张晓峰; 刘应华; 岑章志

    2003-01-01

    The static shakedown theorem was reformulated for the boundary element method (BEM) rather than the finite element method with Melan's theorem, then used to develop a numerical solution procedure for shakedown analysis. The self-equilibrium stress field was constructed by a linear combination of several basis self-equilibrium stress fields with undetermined parameters. These basis self-equilibrium stress fields were expressed as elastic responses of the body to imposed permanent strains obtained using a 3-D BEM elastic-plastic incremental analysis. The lower bound for the shakedown load was obtained from a series of nonlinear mathematical programming problems solved using the Complex method. Numerical examples verified the precision of the present method.

  8. ANALYSIS OF SLAB EDGING BY A 3-D RIGID VISCO-PLASTIC FINITE ELEMENT METHOD

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    3-D rigid visco-plastic finite element method (FEM) is used in the analysis of metal forming processes, including strip and plate rolling, shape rolling, slab edging, special strip rolling. The shifted incomplete Cholesky decomposition of the stiffness matrix with the solution of the equations for velocity increment by the conjugate gradient method is combined. This technique, termed the shifted ICCG method, is then employed to solve the slab edging problem. The performance of this algorithm in terms of the number of iterations, friction variation, shifted parameter ( and the results of simulation for processing parameters are analysed. Numerical tests and application of this technique verify the efficiency and stability of the shifted ICCG method in the analysis of slab edging.

  9. Nonlinear coupling analysis of coal seam floor during mining based on FLAC3D

    Institute of Scientific and Technical Information of China (English)

    YAO Duo-xi; XU Ji-ying; LU Hai-feng

    2011-01-01

    Based on the hydro-geological conditions of 1028 mining face in Suntuan Coal Mine, mining seepage strain mechanism of seam floor was simulated by a nonlinear coupling method, which applied fluid-solid coupling analysis module of FLAC3D. The results indicate that the permeability coefficient of adjoining rock changes a lot due to mining. The maximum value reaches 1 379.9 times to the original value, where it is at immediate roof of the mined-out area. According to the analysis on the seepage field, mining does not destroy water resistance of the floor aquiclude. The mining fissure does not conduct lime-stone aquifer, and it is less likely to form damage. The plastic zone does not exactly correspond to the seepage area, and the scope of the altered seepage area is much larger than the plastic zone.

  10. CAD, 3D modeling, engineering analysis, and prototype experimentation industrial and research applications

    CERN Document Server

    Zheng Li, Jeremy

    2015-01-01

    This succinct book focuses on computer aided design (CAD), 3-D modeling, and engineering analysis and the ways they can be applied effectively in research and industrial sectors including aerospace, defense, automotive, and consumer products. These efficient tools, deployed for R&D in the laboratory and the field, perform efficiently three-dimensional modeling of finished products, render complex geometrical product designs, facilitate structural analysis and optimal product design, produce graphic and engineering drawings, and generate production documentation. Written with an eye toward green energy installations and novel manufacturing facilities, this concise volume enables scientific researchers and engineering professionals to learn design techniques, control existing and complex issues, proficiently use CAD tools, visualize technical fundamentals, and gain analytic and technical skills. This book also: ·       Equips practitioners and researchers to handle powerful tools for engineering desi...

  11. Trend Analysis for the Market and Application Development of 3D Printing

    Directory of Open Access Journals (Sweden)

    Chin-Ching Yeh

    2014-02-01

    Full Text Available In 2011, the Economist newspaper declared the advent of 3D printing, also known as Additive Manufacturing (AM, to herald the start of the Third Industrial Revolution. Chris Anderson, originator of the “long-tail theory”, not only authored Makers, a book on3D printing, but also co-founded 3D Robotics to realize his vision for the potential of 3D printing by applying his perspectives embedded in his book. Nevertheless, opposing viewpoints suggest that 3D printing may not be the game changer its proponents claim. The article explores the technical classification and market growth potential of 3D printing, and analyzes the main markets and countries as well as the application scope of 3D printing.

  12. Automated extraction and analysis of rock discontinuity characteristics from 3D point clouds

    Science.gov (United States)

    Bianchetti, Matteo; Villa, Alberto; Agliardi, Federico; Crosta, Giovanni B.

    2016-04-01

    A reliable characterization of fractured rock masses requires an exhaustive geometrical description of discontinuities, including orientation, spacing, and size. These are required to describe discontinuum rock mass structure, perform Discrete Fracture Network and DEM modelling, or provide input for rock mass classification or equivalent continuum estimate of rock mass properties. Although several advanced methodologies have been developed in the last decades, a complete characterization of discontinuity geometry in practice is still challenging, due to scale-dependent variability of fracture patterns and difficult accessibility to large outcrops. Recent advances in remote survey techniques, such as terrestrial laser scanning and digital photogrammetry, allow a fast and accurate acquisition of dense 3D point clouds, which promoted the development of several semi-automatic approaches to extract discontinuity features. Nevertheless, these often need user supervision on algorithm parameters which can be difficult to assess. To overcome this problem, we developed an original Matlab tool, allowing fast, fully automatic extraction and analysis of discontinuity features with no requirements on point cloud accuracy, density and homogeneity. The tool consists of a set of algorithms which: (i) process raw 3D point clouds, (ii) automatically characterize discontinuity sets, (iii) identify individual discontinuity surfaces, and (iv) analyse their spacing and persistence. The tool operates in either a supervised or unsupervised mode, starting from an automatic preliminary exploration data analysis. The identification and geometrical characterization of discontinuity features is divided in steps. First, coplanar surfaces are identified in the whole point cloud using K-Nearest Neighbor and Principal Component Analysis algorithms optimized on point cloud accuracy and specified typical facet size. Then, discontinuity set orientation is calculated using Kernel Density Estimation and

  13. In vivo analysis of physiological 3D blood flow of cerebral veins

    Energy Technology Data Exchange (ETDEWEB)

    Schuchardt, Florian; Schroeder, Laure; Baeuerle, Jochen; Harloff, Andreas [University Medical Centre, Department of Neurology, Freiburg (Germany); Anastasopoulos, Constantin [University Medical Center, Department of Neuropaediatrics and Muscle Disorders, Freiburg (Germany); University Medical Centre, Department of Neuroradiology, Freiburg (Germany); Markl, Michael [Northwestern University, Department of Radiology, Feinberg School of Medicine and McCormick School of Engineering, Chicago, IL (United States); Hennemuth, Anja; Drexl, Johann [Fraunhofer MEVIS, Bremen (Germany); Valdueza, Jose M. [Neurological Center, Segeberger Kliniken, Bad Segeberg (Germany); Mader, Irina [University Medical Centre, Department of Neuroradiology, Freiburg (Germany)

    2015-08-15

    To visualize and quantify physiological blood flow of intracranial veins in vivo using time-resolved, 3D phase-contrast MRI (4D flow MRI), and to test measurement accuracy. Fifteen healthy volunteers underwent repeated ECG-triggered 4D flow MRI (3 Tesla, 32-channel head coil). Intracranial venous blood flow was analysed using dedicated software allowing for blood flow visualization and quantification in analysis planes at the superior sagittal, straight, and transverse sinuses. MRI was evaluated for intra- and inter-observer agreement and scan-rescan reproducibility. Measurements of the transverse sinuses were compared with transcranial two-dimensional duplex ultrasound. Visualization of 3D blood flow within cerebral sinuses was feasible in 100 % and within at least one deep cerebral vein in 87 % of the volunteers. Blood flow velocity/volume increased along the superior sagittal sinus and was lower in the left compared to the right transverse sinus. Intra- and inter-observer reliability and reproducibility of blood flow velocity (mean difference 0.01/0.02/0.02 m/s) and volume (mean difference 0.0002/-0.0003/0.00003 l/s) were good to excellent. High/low velocities were more pronounced (8 % overestimation/9 % underestimation) in MRI compared to ultrasound. Four-dimensional flow MRI reliably visualizes and quantifies three-dimensional cerebral venous blood flow in vivo and is promising for studies in patients with sinus thrombosis and related diseases. (orig.)

  14. 3D Finite Element Analysis of PWA-Oil Sand Terrain System Interaction

    Directory of Open Access Journals (Sweden)

    Y. Li

    2012-01-01

    Full Text Available A simulator for analyzing the interaction between the oil sand terrain and a pipe wagon articulating (PWA system has been developed in this paper. An elastic-plastic oil sand model was built based on the finite element analysis (FEA method and von Mises yield criterion using the Algor mechanical event simulation (MES software. The three-dimensional (3D distribution of the stress, strain, nodal displacement, and deformed shape of the oil sands was animated at an environmental temperature of 25°C. The 3D behavior of the oil sand terrain was investigated with different loading conditions. The effect of the load and contact area on the stress and nodal displacement was analyzed, respectively. The results indicate that both the max stress and max nodal displacement increase with the load varying from 0 to 3.6+7 N and decrease with the contact area varying from 2 to 10 m2. The method presented in this paper forms the basis for evaluating the bearing capacity of oil sand ground.

  15. 3D FE Analysis of RC Beams Externally Strengthened with SRG/SRP Systems

    Directory of Open Access Journals (Sweden)

    Francesco Bencardino

    2016-05-01

    Full Text Available The purpose of this study is to evaluate, through a nonlinear Finite Element (FE analysis, the structural behavior of Reinforced Concrete (RC beams externally strengthened by using Steel Reinforced Grout (SRG and Steel Reinforced Polymer (SRP systems. The parameters taken into account were the external strengthening configuration, with or without U-wrap end anchorages, as well as the strengthening materials. The numerical simulations were carried out by using a three-dimensional (3D FE model. The linear and nonlinear behavior of all materials was modeled by appropriate constitutive laws and the connection between concrete substrate and external reinforcing layer was simulated by means of cohesive surfaces with appropriate bond-slip laws. In order to overcome convergence difficulties, to simulate the quasi-static response of the strengthened RC beams, a dynamic approach was adopted. The numerical results in terms of load-displacement curves, failure modes, and load and strain values at critical stages were validated against some experimental data. As a result, the proposed 3D FE model can be used to predict the structural behavior up to ultimate stage of similar strengthened beams without carrying out experimental tests.

  16. Promoting best practice design intent in 3D CAD for engineers through a task analysis

    Directory of Open Access Journals (Sweden)

    Keelin Leahy

    2013-01-01

    Full Text Available Assessment encompasses a range of methods and techniques. At the University of Limerick, Ireland, it is an affirmed obligation to facilitate timely and useful feedback for both formative (for learning and summative (of learning assessment. However, the effectiveness of this feedback has raised concern and has a wide-ranging review of research findings. This paper presents research findings to build a picture of the extent to which the impact of feedback as a constructivist paradigm of teaching and learning can promote best practice design intent in 3D CAD Modelling. The resulting data set, comprised of 114 higher education students, is used to discuss the impact of assessment and feedback, comparing semesters Spring 2011/12 and Spring 2012/13. The 2012/13 cohort received formative assessment feedback from a task analysis. This evidenced an upsurge in understanding in best practice design intent in 3D CAD parametric modelling, supported by an effect size of 0.534.

  17. Welding distortion analysis of multipass joint combination with different sequences using 3D FEM and experiment

    International Nuclear Information System (INIS)

    This paper presents an investigation of the welding sequence effect on induced angular distortion using FEM and experiments. The specimen of a combined joint geometry was modeled and simulated using Multipass Welding Advisor (MWA) in SYSWELD 2010 based on the thermal-elastic-plastic approach with low manganese carbon steel S3355J2G3 as specimen material and Goldak's double ellipsoid as heat source model. To validate the simulation results, a series of experiments was conducted with two different welding sequences using automated welding process, low carbon steel as parent metal, digital GMAW power source with premixed shielding gas and both-sided clamping technique. Based on the results, it was established that the thermo-elastic-plastic 3D FEM analysis shows good agreement with experimental results and the welding sequence “from outside to inside” induced less angular distortion compared to “from inside to outside”. -- Highlights: • 3D FEM was used to analyze the welding distortion on two different sequences. • Simulation results were validated with experiments using automated welding system. • Simulation results and experiments showed acceptable accuracy. • Welding sequence “outside–inside” showed less distortion than “inside–outside”

  18. Analysis of 3D Printed Diopside Scaffolds Properties for Tissue Engineering

    Directory of Open Access Journals (Sweden)

    Tingting LIU

    2015-11-01

    Full Text Available Diopside exhibits favorable potential for bone repair on account of the good mechanical performance, bioactivity and biocompatibility. In this paper, diopside scaffolds with high pore interconnectivity were successfully fabricated by laser three-dimensional (3D printing. The microstructure and mechanical performance of the diopside scaffolds were studied. The experimental analysis indicated that diopside particles gradually fused together until a dense structure was built with an energy density increasing in the range between 2.4 and 4.8 J·mm-2. Meanwhile, compressive strength and fracture toughness increased gradually from 5.96 ± 0.88 MPa to 10.87 ± 0.55 MPa. However, mechanical properties decreased due to the appearance of voids when energy density were 5.4 and 6 J·mm-2. Simulated body fluid (SBF tests showed that apatite crystals formed on the diopside scaffolds surface, and the apatite crystals increased with soaking time. Cell culture tests indicated the scaffolds supported the adhesion and growth of MG-63 cells. The study suggested that diopside scaffolds fabricated by laser 3D printing are promising candidates for bone tissue engineering.DOI: http://dx.doi.org/10.5755/j01.ms.21.4.9845

  19. SAFE-3D analysis of a piezoelectric transducer to excite guided waves in a rail web

    Science.gov (United States)

    Ramatlo, Dineo A.; Long, Craig S.; Loveday, Philip W.; Wilke, Daniel N.

    2016-02-01

    Our existing Ultrasonic Broken Rail Detection system detects complete breaks and primarily uses a propagating mode with energy concentrated in the head of the rail. Previous experimental studies have demonstrated that a mode with energy concentrated in the head of the rail, is capable of detecting weld reflections at long distances. Exploiting a mode with energy concentrated in the web of the rail would allow us to effectively detect defects in the web of the rail and could also help to distinguish between reflections from welds and cracks. In this paper, we will demonstrate the analysis of a piezoelectric transducer attached to the rail web. The forced response at different frequencies is computed by the Semi-Analytical Finite Element (SAFE) method and compared to a full three-dimensional finite element method using ABAQUS. The SAFE method only requires the rail track cross-section to be meshed using two-dimensional elements. The ABAQUS model in turn requires a full three-dimensional discretisation of the rail track. The SAFE approach can yield poor predictions at cut-on frequencies associated with other modes in the rail. Problematic frequencies are identified and a suitable frequency range identified for transducer design. The forced response results of the two methods were found to be in good agreement with each other. We then use a previously developed SAFE-3D method to analyse a practical transducer over the selected frequency range. The results obtained from the SAFE-3D method are in good agreement with experimental measurements.

  20. 3D GeoWall Analysis System for Shuttle External Tank Foreign Object Debris Events

    Science.gov (United States)

    Brown, Richard; Navard, Andrew; Spruce, Joseph

    2010-01-01

    An analytical, advanced imaging method has been developed for the initial monitoring and identification of foam debris and similar anomalies that occur post-launch in reference to the space shuttle s external tank (ET). Remote sensing technologies have been used to perform image enhancement and analysis on high-resolution, true-color images collected with the DCS 760 Kodak digital camera located in the right umbilical well of the space shuttle. Improvements to the camera, using filters, have added sharpness/definition to the image sets; however, image review/analysis of the ET has been limited by the fact that the images acquired by umbilical cameras during launch are two-dimensional, and are usually nonreferenceable between frames due to rotation translation of the ET as it falls away from the space shuttle. Use of stereo pairs of these images can enable strong visual indicators that can immediately portray depth perception of damaged areas or movement of fragments between frames is not perceivable in two-dimensional images. A stereoscopic image visualization system has been developed to allow 3D depth perception of stereo-aligned image pairs taken from in-flight umbilical and handheld digital shuttle cameras. This new system has been developed to augment and optimize existing 2D monitoring capabilities. Using this system, candidate sequential image pairs are identified for transformation into stereo viewing pairs. Image orientation is corrected using control points (similar points) between frames to place the two images in proper X-Y viewing perspective. The images are then imported into the WallView stereo viewing software package. The collected control points are used to generate a transformation equation that is used to re-project one image and effectively co-register it to the other image. The co-registered, oriented image pairs are imported into a WallView image set and are used as a 3D stereo analysis slide show. Multiple sequential image pairs can be used

  1. 3D pore-network analysis and permeability estimation of deformation bands hosted in carbonate grainstones.

    Science.gov (United States)

    Zambrano, Miller; Tondi, Emanuele; Mancini, Lucia; Trias, F. Xavier; Arzilli, Fabio; Lanzafame, Gabriele; Aibibula, Nijiati

    2016-04-01

    In porous rocks strain is commonly localized in narrow Deformation Bands (DBs), where the petrophysical properties are significantly modified with respect the pristine rock. As a consequence, DBs could have an important effect on production and development of porous reservoirs representing baffles zones or, in some cases, contribute to reservoir compartmentalization. Taking in consideration that the decrease of permeability within DBs is related to changes in the porous network properties (porosity, connectivity) and the pores morphology (size distribution, specific surface area), an accurate porous network characterization is useful for understanding both the effect of deformation banding on the porous network and their influence upon fluid flow through the deformed rocks. In this work, a 3D characterization of the microstructure and texture of DBs hosted in porous carbonate grainstones was obtained at the Elettra laboratory (Trieste, Italy) by using two different techniques: phase-contrast synchrotron radiation computed microtomography (micro-CT) and microfocus X-ray micro-CT. These techniques are suitable for addressing quantitative analysis of the porous network and implementing Computer Fluid Dynamics (CFD)experiments in porous rocks. Evaluated samples correspond to grainstones highly affected by DBs exposed in San Vito Lo Capo peninsula (Sicily, Italy), Favignana Island (Sicily, Italy) and Majella Mountain (Abruzzo, Italy). For the analysis, the data were segmented in two main components porous and solid phases. The properties of interest are porosity, connectivity, a grain and/or porous textural properties, in order to differentiate host rock and DBs in different zones. Permeability of DB and surrounding host rock were estimated by the implementation of CFD experiments, permeability results are validated by comparing with in situ measurements. In agreement with previous studies, the 3D image analysis and flow simulation indicate that DBs could be constitute

  2. Feasibility analysis of high resolution tissue image registration using 3-D synthetic data

    Directory of Open Access Journals (Sweden)

    Yachna Sharma

    2011-01-01

    Full Text Available Background: Registration of high-resolution tissue images is a critical step in the 3D analysis of protein expression. Because the distance between images (~4-5μm thickness of a tissue section is nearly the size of the objects of interest (~10-20μm cancer cell nucleus, a given object is often not present in both of two adjacent images. Without consistent correspondence of objects between images, registration becomes a difficult task. This work assesses the feasibility of current registration techniques for such images. Methods: We generated high resolution synthetic 3-D image data sets emulating the constraints in real data. We applied multiple registration methods to the synthetic image data sets and assessed the registration performance of three techniques (i.e., mutual information (MI, kernel density estimate (KDE method [1], and principal component analysis (PCA at various slice thicknesses (with increments of 1μm in order to quantify the limitations of each method. Results: Our analysis shows that PCA, when combined with the KDE method based on nuclei centers, aligns images corresponding to 5μm thick sections with acceptable accuracy. We also note that registration error increases rapidly with increasing distance between images, and that the choice of feature points which are conserved between slices improves performance. Conclusions: We used simulation to help select appropriate features and methods for image registration by estimating best-case-scenario errors for given data constraints in histological images. The results of this study suggest that much of the difficulty of stained tissue registration can be reduced to the problem of accurately identifying feature points, such as the center of nuclei.

  3. A customized model for 3D human segmental kinematic coupling analysis by optoelectronic stereophotogrammetry

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The study of three-dimensional human kinematics has significant impacts on medical and healthcare technology innovations. As a non-invasive technology, optoelectronic stereophotogrammetry is widely used for in-vivo locomotor evaluations. However, relatively high testing difficulties, poor testing accuracies, and high analysis complexities prohibit its further employment. The objective of this study is to explore an improved modeling technique for quantitative measurement and analysis of human locomotion. Firstly, a 3D whole body model of 17 rigid segments was developed to describe human locomotion. Subsequently, a novel infrared reflective marker cluster for 17 body segments was constructed to calibrate and record the 3D segmental position and orientation of each functional body region simultaneously with high spatial accuracy. In addition, the novel calibration procedure and the conception of kinematic coupling of human locomotion were proposed to investigate the segmental functional characteristics of human motion. Eight healthy male subjects were evaluated with walking and running experiments using the Qualisys motion capture system. The experimental results demonstrated the followings: (i) The kinematic coupling of the upper limbs and the lower limbs both showed the significant characteristics of joint motion, while the torso motion of human possessed remarkable features of segmental motion; (ii) flexion/extension was the main motion feature in sagittal plane, while the lateral bending in coronal plane and the axial rotation in transverse plane were subsidiary motions during an entire walking cycle regarding to all the segments of the human body; (iii) compared with conventional methods, the improved techniques have a competitive advantage in the convenient measurement and accurate analysis of the segmental dynamic functional characteristics during human locomotion. The modeling technique proposed in this paper has great potentials in rehabilitation engineering

  4. NODAL3 Sensitivity Analysis for NEACRP 3D LWR Core Transient Benchmark (PWR

    Directory of Open Access Journals (Sweden)

    Surian Pinem

    2016-01-01

    Full Text Available This paper reports the results of sensitivity analysis of the multidimension, multigroup neutron diffusion NODAL3 code for the NEACRP 3D LWR core transient benchmarks (PWR. The code input parameters covered in the sensitivity analysis are the radial and axial node sizes (the number of radial node per fuel assembly and the number of axial layers, heat conduction node size in the fuel pellet and cladding, and the maximum time step. The output parameters considered in this analysis followed the above-mentioned core transient benchmarks, that is, power peak, time of power peak, power, averaged Doppler temperature, maximum fuel centerline temperature, and coolant outlet temperature at the end of simulation (5 s. The sensitivity analysis results showed that the radial node size and maximum time step give a significant effect on the transient parameters, especially the time of power peak, for the HZP and HFP conditions. The number of ring divisions for fuel pellet and cladding gives negligible effect on the transient solutions. For productive work of the PWR transient analysis, based on the present sensitivity analysis results, we recommend NODAL3 users to use 2×2 radial nodes per assembly, 1×18 axial layers per assembly, the maximum time step of 10 ms, and 9 and 1 ring divisions for fuel pellet and cladding, respectively.

  5. Theoretical studies on QSAR and mechanism of 2-indolinone derivatives as tubulin inhibitors

    Science.gov (United States)

    Liao, Si Yan; Qian, Li; Miao, Ti Fang; Lu, Hai Liang; Zheng, Kang Cheng

    The theoretical studies on three-dimensional quantitative structure activity relationship (3D-QSAR) and action mechanism of a series of 2-indolinone derivatives as tubulin inhibitors against human breast cancer cell line MDA-MB-231 have been carried out. The established 3D-QSAR model from the comparative molecular field analysis (CoMFA) shows not only significant statistical quality but also predictive ability, with high correlation coefficient (R2 = 0.986) and cross-validation coefficient (q2 = 0.683). In particular, the appropriate binding orientations and conformations of these 2-indolinone derivatives interacting with tubulin are located by docking study, and it is very interesting to find that the plot of the energy scores of these compounds in DOCK versus the corresponding experimental pIC50 values exhibits a considerable linear correlation. Therefore, the inhibition mechanism that 2-indolinone derivatives were regarded as tubulin inhibitors can be theoretically confirmed. Based on such an inhibition mechanism along with 3D-QSAR results, some important factors improving the activities of these compounds were discussed in detail. These factors can be summarized as follows: the H atom adopted as substituent R1, the substituent R2 with higher electropositivity and smaller bulk, the substituents R4-R6 (on the phenyl ring) with higher electropositivity and larger bulk, and so on. These results can offer useful theoretical references for understanding the action mechanism, designing more potent inhibitors, and predicting their activities prior to synthesis.

  6. Inlining 3d Reconstruction, Multi-Source Texture Mapping and Semantic Analysis Using Oblique Aerial Imagery

    Science.gov (United States)

    Frommholz, D.; Linkiewicz, M.; Poznanska, A. M.

    2016-06-01

    This paper proposes an in-line method for the simplified reconstruction of city buildings from nadir and oblique aerial images that at the same time are being used for multi-source texture mapping with minimal resampling. Further, the resulting unrectified texture atlases are analyzed for façade elements like windows to be reintegrated into the original 3D models. Tests on real-world data of Heligoland/ Germany comprising more than 800 buildings exposed a median positional deviation of 0.31 m at the façades compared to the cadastral map, a correctness of 67% for the detected windows and good visual quality when being rendered with GPU-based perspective correction. As part of the process building reconstruction takes the oriented input images and transforms them into dense point clouds by semi-global matching (SGM). The point sets undergo local RANSAC-based regression and topology analysis to detect adjacent planar surfaces and determine their semantics. Based on this information the roof, wall and ground surfaces found get intersected and limited in their extension to form a closed 3D building hull. For texture mapping the hull polygons are projected into each possible input bitmap to find suitable color sources regarding the coverage and resolution. Occlusions are detected by ray-casting a full-scale digital surface model (DSM) of the scene and stored in pixel-precise visibility maps. These maps are used to derive overlap statistics and radiometric adjustment coefficients to be applied when the visible image parts for each building polygon are being copied into a compact texture atlas without resampling whenever possible. The atlas bitmap is passed to a commercial object-based image analysis (OBIA) tool running a custom rule set to identify windows on the contained façade patches. Following multi-resolution segmentation and classification based on brightness and contrast differences potential window objects are evaluated against geometric constraints and

  7. Analysis and modeling of coupled thermo-hydro-mechanical phenomena in 3D fractured media

    International Nuclear Information System (INIS)

    This doctoral research was conducted as part of a joint France-Spain co-tutelage PhD thesis in the framework of a bilateral agreement between two universities, the Institut National Polytechnique de Toulouse (INPT) and the Universidad Politecnica de Madrid (UPM). It concerns a problem of common interest at the national and international levels, namely, the disposal of radioactive waste in deep geological repositories. The present work is devoted, more precisely, to near-field hydrogeological aspects involving mass and heat transport phenomena. The first part of the work is devoted to a specific data interpretation problem (pressures, relative humidities, temperatures) in a multi-barrier experimental system at the scale of a few meters - the 'Mock-Up Test' of the FEBEX project, conducted in Spain. Over 500 time series are characterized in terms of spatial, temporal, and/or frequency/scale-based statistical analysis techniques. The time evolution and coupling of physical phenomena during the experiment are analyzed, and conclusions are drawn concerning the behavior and reliability of the sensors. The second part of the thesis develops in more detail the 3-Dimensional (3D) modeling of coupled Thermo-Hydro-Mechanical phenomena in a fractured porous rock, this time at the scale of a hundred meters, based on the data of the 'In-Situ Test' of the FEBEX project conducted at the Grimsel Test Site in the Swiss Alps. As a first step, a reconstruction of the 3D fracture network is obtained by Monte Carlo simulation, taking into account through optimization the geomorphological data collected around the FEBEX gallery. The heterogeneous distribution of traces observed on the cylindrical wall of the tunnel is fairly well reproduced in the simulated network. In a second step, we develop a method to estimate the equivalent permeability of a many-fractured block by extending the superposition method of Ababou et al. [1994] to the case where the permeability of the rock matrix is not

  8. The 3D EdgeRunner Pipeline: a novel shape-based analysis for neoplasms characterization

    Science.gov (United States)

    Yepes-C, Fernando; Johnson, Rebecca; Lao, Yi; Hwang, Darryl; Coloigner, Julie; Yap, Felix; Bushan, Desai; Cheng, Phillip; Gill, Inderbir; Duddalwar, Vinay; Lepore, Natasha

    2016-03-01

    The characterization of tumors after being imaged is currently a qualitative process performed by skilled professionals. If we can aid their diagnosis by identifying quantifiable features associated with tumor classification, we may avoid invasive procedures such as biopsies and enhance efficiency. The aim of this paper is to describe the 3D EdgeRunner Pipeline which characterizes the shape of a tumor. Shape analysis is relevant as malignant tumors tend to be more lobular and benign ones tare generally more symmetrical. The method described considers the distance from each point on the edge of the tumor to the centre of a synthetically created field of view. The method then determines coordinates where the measured distances are rapidly changing (peaks) using a second derivative found by five point differentiation. The list of coordinates considered to be peaks can then be used as statistical data to compare tumors quantitatively. We have found this process effectively captures the peaks on a selection of kidney tumors.

  9. Analysis of 3D curve expansion of conical cam with oscillating tapered roller follower

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    This paper focuses on the analysis of running conditions and machining processes of conical cam with oscillating follower. We point out the common errors existing in the design and machining of the widely used plane expansion method of conical cam trough-out line. We show that the motion can be divided into two parts, i.e. the oscillating motion of oscillating bar and the rotary motion of oscillating bar relative to the conical cam. By increasing the rotary motion of oscillating bar, the motion path of tapered roller on oscillating bar (i.e. contour surface of conical cam) can be expanded on the cylinder. Based on these analyses,we present a creative and effective designing and machining method for 3D curve expansion of conical cam with oscillating follower.

  10. 3D assessments for design and performance analysis of UO2 pellets

    International Nuclear Information System (INIS)

    The geometry of a fuel pellet is a compromise among the intention to maximize UO2 content and minimize the temperature profile taking into account the thermo-mechanical behavior, the economy and the safety of the fuel management during and after irradiation. 'Dishings', 'shoulders', 'chamfers' and/or 'a central hole' on a cylinder with an improved l/d relation (length of the pellet / diameter) are introduced in order to optimize the shape of the pellet. The coupling of the BACO code and the MECOM tools constitutes a complete system for the 3D analysis of the stress-strain state of the pellet under irradiation. CANDU and PHWR MOX fuel will be used to illustrate the qualitative agreement between experimental data and calculations. (author)

  11. 3D Finite Elements Modelling for Design and Performance Analysis of UO Pellets

    Directory of Open Access Journals (Sweden)

    Gustavo L. Demarco

    2011-01-01

    Full Text Available The geometry of a fuel pellet is a compromise among the intention to maximize UO2 content and minimize the temperature gradient taking into account the thermomechanical behaviour, the economy, and the safety of the fuel management during and after irradiation. “Dishings”, “shoulders”, “chamfers”, and/or “a central hole” on a cylinder with an improved l/d relation (length of the pellet/diameter are introduced in order to optimize the shape of the pellet. The MeCom tools coupled with the BaCo code constitutes a complete system for the 3D analysis of the stress strain state of the pellet under irradiation. CANDU and PHWR MOX fuel will be used to illustrate the excellent qualitative agreement between experimental data and calculations by using these computational tools.

  12. Thermal hydraulic analysis for the Oregon State TRIGA reactor using RELAP5-3D

    International Nuclear Information System (INIS)

    Thermal hydraulic analyses have being conducted at Oregon State University (OSU) in support of the conversion of the OSU TRIGA reactor (OSTR) core from high-enriched uranium (HEU) to low-enriched uranium (LEU) fuel as part of the Reduced Enrichment for Research and Test Reactors program. The goals of the thermal hydraulic analyses were to calculate natural circulation flow rates, coolant temperatures and fuel temperatures as a function of core power for both the HEU and LEU cores; calculate peak values of fuel temperature, cladding temperature, surface heat flux as well as departure from nuclear boiling ratio (DNBR) for steady state and pulse operation; and perform accident analyses for the accident scenarios identified in the OSTR safety analysis report. RELAP5-3D Version 2.4.2 was implemented to develop a model for the thermal hydraulic study. The OSTR core conversion is planned to take place in late 2008. (author)

  13. Object Extraction from Architecture Scenes through 3D Local Scanned Data Analysis

    Directory of Open Access Journals (Sweden)

    NING, X.

    2012-08-01

    Full Text Available Terrestrial laser scanning becomes a standard way for acquiring 3D data of complex outdoor objects. The processing of huge number of points and recognition of different objects inside become a new challenge, especially in the case where objects are included. In this paper, a new approach is proposed to classify objects through an analysis on shape information of the point cloud data. The scanned scene is constructed using k Nearest Neighboring (k-NN, and then similarity measurement between points is defined to cluster points with similar primitive shapes. Moreover, we introduce a combined geometrical criterion to refine the over-segmented results. To achieve more detail information, a residual based segmentation is adopted to refine the segmentation of architectural objects into more parts with different shape properties. Experimental results demonstrate that this approach can be used as a robust way to extract different objects in the scenes.

  14. Noise analysis for near field 3-D FM-CW radar imaging systems

    Energy Technology Data Exchange (ETDEWEB)

    Sheen, David M.

    2015-06-19

    Near field radar imaging systems are used for several applications including concealed weapon detection in airports and other high-security venues. Despite the near-field operation, phase noise and thermal noise can limit the performance in several ways including reduction in system sensitivity and reduction of image dynamic range. In this paper, the effects of thermal noise, phase noise, and processing gain are analyzed in the context of a near field 3-D FM-CW imaging radar as might be used for concealed weapon detection. In addition to traditional frequency domain analysis, a time-domain simulation is employed to graphically demonstrate the effect of these noise sources on a fast-chirping FM-CW system.

  15. 3D thermal analysis of rectangular microscale inorganic light-emitting diodes in a pulsed operation

    Science.gov (United States)

    Cui, Y.; Bian, Z.; Li, Y.; Xing, Y.; Song, J.

    2016-10-01

    Microscale inorganic light-emitting diodes (µ-ILEDs) have attracted much attention due to their excellent performance in biointegrated applications such as optogenetics. The thermal behaviors of µ-ILEDs are critically important since a certain temperature increase may degrade the LED performance and cause tissue lesion. The µ-ILEDs in a pulsed operation offer an advantage in thermal management. In this paper, a 3D analytic model, as validated by finite element analysis, is developed to study the thermal response of rectangular µ-ILEDs in a pulsed operation. A scaling law for the maximum normalized temperature increase of rectangular µ-ILEDs in terms of non-dimensional parameters is established. The influences of geometric (i.e. shape factor) and loading parameters (e.g. duty cycle and period) on the temperature increase are systematically investigated. These results are very helpful in designing µ-ILEDs by providing guidelines to avoid adverse thermal effects.

  16. 3dLOGO: a web server for the identification, analysis and use of conserved protein substructures.

    Science.gov (United States)

    Via, Allegra; Peluso, Daniele; Gherardini, Pier Federico; de Rinaldis, Emanuele; Colombo, Teresa; Ausiello, Gabriele; Helmer-Citterich, Manuela

    2007-07-01

    3dLOGO is a web server for the identification and analysis of conserved protein 3D substructures. Given a set of residues in a PDB (Protein Data Bank) chain, the server detects the matching substructure(s) in a set of user-provided protein structures, generates a multiple structure alignment centered on the input substructures and highlights other residues whose structural conservation becomes evident after the defined superposition. Conserved residues are proposed to the user for highlighting functional areas, deriving refined structural motifs or building sequence patterns. Residue structural conservation can be visualized through an expressly designed Java application, 3dProLogo, which is a 3D implementation of a sequence logo. The 3dLOGO server, with related documentation, is available at http://3dlogo.uniroma2.it/ PMID:17488847

  17. 3D-CT imaging processing for qualitative and quantitative analysis of maxillofacial cysts and tumors

    International Nuclear Information System (INIS)

    The objective of this study was to evaluate spiral-computed tomography (3D-CT) images of 20 patients presenting with cysts and tumors in the maxillofacial complex, in order to compare the surface and volume techniques of image rendering. The qualitative and quantitative appraisal indicated that the volume technique allowed a more precise and accurate observation than the surface method. On the average, the measurements obtained by means of the 3D volume-rendering technique were 6.28% higher than those obtained by means of the surface method. The sensitivity of the 3D surface technique was lower than that of the 3D volume technique for all conditions stipulated in the diagnosis and evaluation of lesions. We concluded that the 3D-CT volume rendering technique was more reproducible and sensitive than the 3D-CT surface method, in the diagnosis, treatment planning and evaluation of maxillofacial lesions, especially those with intra-osseous involvement. (author)

  18. 3D analysis of the reactivity insertion accident in VVER-1000

    Energy Technology Data Exchange (ETDEWEB)

    Abdullayev, A. M.; Zhukov, A. I.; Slyeptsov, S. M. [NSC Kharkov Inst. for Physics and Technology, 1, Akademicheskaya Str., Kharkov 61108 (Ukraine)

    2012-07-01

    Fuel parameters such as peak enthalpy and temperature during rod ejection accident are calculated. The calculations are performed by 3D neutron kinetics code NESTLE and 3D thermal-hydraulic code VIPRE-W. Both hot zero power and hot full power cases were studied for an equilibrium cycle with Westinghouse hex fuel in VVER-1000. It is shown that the use of 3D methodology can significantly increase safety margins for current criteria and met future criteria. (authors)

  19. 3D structure determination of protein using TEM single particle analysis.

    Science.gov (United States)

    Sato, Chikara; Mio, Kazuhiro; Kawata, Masaaki; Ogura, Toshihiko

    2014-11-01

    Proteins play important roles in cell functions such as enzymes, cell trafficking, neurotransmission, muscle contraction and hormone secretion. However, some proteins are very difficult to be crystallized and their structures are undetermined. Several techniques have been developed to elucidate the structure of macromolecules; X-ray or electron crystallography, nuclear magnetic resonance spectroscopy, and high-resolution electron microscopy. Among them, electron microscopy based single particle reconstruction (SPA) technique is a computer-aided structure determination method. This method reconstructs the 3D structure from projection images of dispersed protein. A large number of two-dimensional particle images are picked up from EM films, aligned and classified to generate 2D averages, and used to reconstruct the 3D structure by assigning the Euler angle of each 2D average. Due to the necessity of elaborate collaboration between the classical biology and the innovative information technology including parallel computing, scientists needed to break unseen barriers to get a start of this analysis. However, recent progresses in electron microscopes, mathematical algorithms, and computational abilities greatly reduced the height of barriers and expanded targets that are considered to be primarily addressable using single particle analysis. Membrane proteins are one of these targets to which the single particle analysis is successfully applied for the understanding of their 3D structures. For this purpose, we have developed various SPA methods [1-5] and applied them to different proteins [6-8].Here, we introduce reconstructed proteins, and discuss the availability of this technique. The intramembrane-cleaving proteases (I-CLiPs) that sever the transmembrane domains of their substrates have been identified in a range of organisms and play a variety of roles in biological conditions. I-CLiPs have been classified into three groups: serine-, aspartyl- and metalloprotease

  20. 3-D MT modelling and HMT analysis for the north-west part of Poland

    Science.gov (United States)

    Ślęzak, Katarzyna; Brasse, Heinrich; Jóźwiak, Waldemar; Nowożyński, Krzysztof

    2014-05-01

    The area covered by magnetotelluric survey is a part of the Trans-European Suture Zone (TESZ). The TESZ is the largest tectonic boundary in Europe, extending from the British Isles through Poland to the Black Sea. Several two-dimensional (2-D) models of the electrical resistivity distribution have already been constructed for this area but it turned out that the region had a complicated, three-dimensional structure. Thus a three-dimensional (3-D) inversion model appears to be relevant and interesting to investigate. In cooperation with the Berlin Magnetotelluric Work Group several additional long-period magnetotelluric (LMT) sites were assembled in 2012 and 2013. The mesh was located in the north-west part of Poland (Pomerania region). As a result we obtained 17 new sites over the surface area of approximately of 100 km × 50 km, in addition to 9 stations set up earlier. The collected data were converted to a uniform format and the initial processing was executed. By using the latest software the transfer functions (impedances) and the ellipses of the phase tensor for the sites of our mesh have been calculated. The apparent resistivities and phase responses as functions of period are calculated from the impedance components. The computer program ModEM (Egbert G.D., Kelbert A., 2012), which is used for this work, is a parallel 3-D inversion program for magnetotelluric data. The inversion code employs MPI and, besides impedances, includes tippers and magnetic tensor. The main result of this work is a 3-D model with a good RMS fit of ~2.2 which we could compare with previous outcomes. In this model two prominent, NW-SE striking conductive lineaments located in the mid-crustal levels are noticed. These structures we relate tentatively to the Variscan and Caledonian deformation fronts. Also the analysis of the invariants of the Horizontal Magnetic Tensor (HMT) obtained from previous results (Jozwiak, 2012) allowed us to examine the TESZ in more detail.

  1. RETRAN-3D Analysis Of The OECD/NRC Peach Bottom 2 Turbine Trip Benchmark

    Energy Technology Data Exchange (ETDEWEB)

    Barten, W.; Coddington, P

    2003-03-01

    This paper presents the PSI results on the different Phases of the Peach Bottom BWR Turbine Trip Benchmark using the RETRAN-3D code. In the first part of the paper, the analysis of Phase 1 is presented, in which the system pressure is predicted based on a pre-defined core power distribution. These calculations demonstrate the importance of accurate modelling of the non-equilibrium effects within the steam separator region. In the second part, a selection of the RETRAN-3D results for Phase 2 are given, where the power is predicted using a 3-D core with pre-defined core flow and pressure boundary conditions. A comparison of calculations using the different (Benchmark-specified) boundary conditions illustrates the sensitivity of the power maximum on the various resultant system parameters. In the third part of the paper, the results of the Phase 3 calculation are presented. This phase, which is a combination of the analytical work of Phases 1 and 2, gives good agreement with the measured data. The coupling of the pressure and flow oscillations in the steam line, the mass balance in the core, the (void) reactivity and the core power are all discussed. It is shown that the reactivity effects resulting from the change in the core void can explain the overall behaviour of the transient prior to the reactor scram. The time-dependent, normalized power for different thermal-hydraulic channels in the core is discussed in some detail. Up to the time of reactor scram, the power change was similar in all channels, with differences of the order of only a few percent. The axial shape of the channel powers at the time of maximum (overall) power increased in the core centre (compared with the shape at time zero). These changes occur as a consequence of the relative change in the channel void, which is largest in the region of the onset of boiling, and the influence on the different fuel assemblies of the complex ring pattern of the control rods. (author)

  2. 3D models as a platform for urban analysis and studies on human perception of space

    Science.gov (United States)

    Fisher-Gewirtzman, D.

    2012-10-01

    The objective of this work is to develop an integrated visual analysis and modelling for environmental and urban systems in respect to interior space layout and functionality. This work involves interdisciplinary research efforts that focus primarily on architecture design discipline, yet incorporates experts from other and different disciplines, such as Geoinformatics, computer sciences and environment-behavior studies. This work integrates an advanced Spatial Openness Index (SOI) model within realistic geovisualized Geographical Information System (GIS) environment and assessment using subjective residents' evaluation. The advanced SOI model measures the volume of visible space at any required view point practically, for every room or function. This model enables accurate 3D simulation of the built environment regarding built structure and surrounding vegetation. This paper demonstrates the work on a case study. A 3D model of Neve-Shaanan neighbourhood in Haifa was developed. Students that live in this neighbourhood had participated in this research. Their apartments were modelled in details and inserted into a general model, representing topography and the volumes of buildings. The visual space for each room in every apartment was documented and measured and at the same time the students were asked to answer questions regarding their perception of space and view from their residence. The results of this research work had shown potential contribution to professional users, such as researchers, designers and city planners. This model can be easily used by professionals and by non-professionals such as city dwellers, contractors and developers. This work continues with additional case studies having different building typologies and functions variety, using virtual reality tools.

  3. A novel asymptotic expansion homogenization analysis for 3-D composite with relieved periodicity in the thickness direction

    KAUST Repository

    Nasution, Muhammad Ridlo Erdata

    2014-06-01

    A new asymptotic expansion homogenization analysis is proposed to analyze 3-D composite in which thermomechanical and finite thickness effects are considered. Finite thickness effect is captured by relieving periodic boundary condition at the top and bottom of unit-cell surfaces. The mathematical treatment yields that only 2-D periodicity (i.e. in in-plane directions) is taken into account. A unit-cell representing the whole thickness of 3-D composite is built to facilitate the present method. The equivalent in-plane thermomechanical properties of 3-D orthogonal interlock composites are calculated by present method, and the results are compared with those obtained by standard homogenization method (with 3-D periodicity). Young\\'s modulus and Poisson\\'s ratio obtained by present method are also compared with experiments whereby a good agreement is particularly found for the Young\\'s modulus. Localization analysis is carried out to evaluate the stress responses within the unit-cell of 3-D composites for two cases: thermal and biaxial tensile loading. Standard finite element (FE) analysis is also performed to validate the stress responses obtained by localization analysis. It is found that present method results are in a good agreement with standard FE analysis. This fact emphasizes that relieving periodicity in the thickness direction is necessary to accurately simulate the real free-traction condition in 3-D composite. © 2014 Elsevier Ltd.

  4. Analysis of simple 2-D and 3-D metal structures subjected to fragment impact

    Science.gov (United States)

    Witmer, E. A.; Stagliano, T. R.; Spilker, R. L.; Rodal, J. J. A.

    1977-01-01

    Theoretical methods were developed for predicting the large-deflection elastic-plastic transient structural responses of metal containment or deflector (C/D) structures to cope with rotor burst fragment impact attack. For two-dimensional C/D structures both, finite element and finite difference analysis methods were employed to analyze structural response produced by either prescribed transient loads or fragment impact. For the latter category, two time-wise step-by-step analysis procedures were devised to predict the structural responses resulting from a succession of fragment impacts: the collision force method (CFM) which utilizes an approximate prediction of the force applied to the attacked structure during fragment impact, and the collision imparted velocity method (CIVM) in which the impact-induced velocity increment acquired by a region of the impacted structure near the impact point is computed. The merits and limitations of these approaches are discussed. For the analysis of 3-d responses of C/D structures, only the CIVM approach was investigated.

  5. Earthscape, a Multi-Purpose Interactive 3d Globe Viewer for Hybrid Data Visualization and Analysis

    Science.gov (United States)

    Sarthou, A.; Mas, S.; Jacquin, M.; Moreno, N.; Salamon, A.

    2015-08-01

    The hybrid visualization and interaction tool EarthScape is presented here. The software is able to display simultaneously LiDAR point clouds, draped videos with moving footprint, volume scientific data (using volume rendering, isosurface and slice plane), raster data such as still satellite images, vector data and 3D models such as buildings or vehicles. The application runs on touch screen devices such as tablets. The software is based on open source libraries, such as OpenSceneGraph, osgEarth and OpenCV, and shader programming is used to implement volume rendering of scientific data. The next goal of EarthScape is to perform data analysis using ENVI Services Engine, a cloud data analysis solution. EarthScape is also designed to be a client of Jagwire which provides multisource geo-referenced video fluxes. When all these components will be included, EarthScape will be a multi-purpose platform that will provide at the same time data analysis, hybrid visualization and complex interactions. The software is available on demand for free at france@exelisvis.com.

  6. EARTHSCAPE, A MULTI-PURPOSE INTERACTIVE 3D GLOBE VIEWER FOR HYBRID DATA VISUALIZATION AND ANALYSIS

    Directory of Open Access Journals (Sweden)

    A. Sarthou

    2015-08-01

    Full Text Available The hybrid visualization and interaction tool EarthScape is presented here. The software is able to display simultaneously LiDAR point clouds, draped videos with moving footprint, volume scientific data (using volume rendering, isosurface and slice plane, raster data such as still satellite images, vector data and 3D models such as buildings or vehicles. The application runs on touch screen devices such as tablets. The software is based on open source libraries, such as OpenSceneGraph, osgEarth and OpenCV, and shader programming is used to implement volume rendering of scientific data. The next goal of EarthScape is to perform data analysis using ENVI Services Engine, a cloud data analysis solution. EarthScape is also designed to be a client of Jagwire which provides multisource geo-referenced video fluxes. When all these components will be included, EarthScape will be a multi-purpose platform that will provide at the same time data analysis, hybrid visualization and complex interactions. The software is available on demand for free at france@exelisvis.com.

  7. Comparison of a quasi-3D analysis and experimental performance for three compact radial turbines

    Science.gov (United States)

    Simonyi, P. S.; Boyle, R. J.

    1991-01-01

    An experimental aerodynamic evaluation of three compact radial turbine builds was performed. Two rotors which were 40-50 percent shorter in axial length than conventional state-of-the-art radial rotors were tested. A single nozzle design was used. One rotor was tested with the nozzle at two stagger angle settings. A second rotor was tested with the nozzle in only the closed down setting. Experimental results were compared to predicted results from a quasi-3D inviscid and boundary layer analysis, called MTSB (Meridl/Tsonic/Blayer). This analysis was used to predict turbine performance. It has previously been calibrated only for axial, not radial, turbomachinery. The predicted and measured efficiencies were compared at the design point for the three turbines. At the design points the analysis overpredicted the efficiency by less than 1.7 points. Comparisons were also made at off-design operating points. The results of these comparisons showed the importance of an accurate clearance model for efficiency predictions and also that there are deficiencies in the incidence loss model used.

  8. Estimation of Hydraulic Fracturing in the Earth Fill Dam by 3-D Analysis

    Science.gov (United States)

    Nishimura, Shin-Ichi

    It is necessary to calculate strength and strain for estimation of hydraulic fracturing in the earth fill dam, and to which the FEM is effective. 2-D analysis can produce good results to some extent if an embankment is linear and the plain strain condition can be set to the cross section. However, there may be some conditions not possible to express in the 2-D plain because the actual embankment of agricultural reservoirs is formed by straight and curved lines. Moreover, it may not be possible to precisely calculate strain in the direction of dam axis because the 2-D analysis in the cross section cannot take the shape in the vertical section into consideration. Therefore, we performed 3-D built up analysis targeting the actually-leaked agricultural reservoir to examine hazards of hydraulic fracturing based on the shape of an embankment and by rapid impoundment of water. It resulted in the occurrence of hydraulic fracturing to develop by water pressure due to the vertical cracks caused by tensile strain in the valley and refractive section of the foundation.

  9. Analysis of writing characteristics of CF-SPT head using 3-D read/write simulation system

    OpenAIRE

    Ohtake, Masaya; Takahashi, Norio; Shinagawa, Kiminari

    2004-01-01

    Recently, the increase of areal recording density is remarkable. In order to develop a high density recording device, a read/write (R/W) simulation using three dimensional (3-D) magnetic field analysis is indispensable. In this paper, the magnetic field in a cusp-field single-pole-type (CF-SPT) head with discrete track media is analyzed using a 3-D R/W simulation system, in which edge-based finite element method and 3-D medium hysteresis model based on the ensemble of the Stoner-Wohlfarth (SW...

  10. QSAR study on thiazolidine-2,4-dione derivatives for antihyperglycemic activity

    Directory of Open Access Journals (Sweden)

    Prashantha Kumar B

    2008-01-01

    Full Text Available A set of seventy four molecules belonging to the class of thioglitazones were subjected to the QSAR analysis for their antihyperglycemic activity. All the molecules were subjected to energy minimization to get 3D structures, followed by conformational analysis to get the conformation of the molecule associated with the least energy and highest stability. Various physico-chemical parameters were then calculated using ALCHEMY 2000 software, namely, thermodynamic parameters, structure-dependant parameters, topological parameters and charge-dependant parameters. Multiple linear regression analysis was carried out on all the molecules. The final equation was developed by choosing optimal combination of descriptors after removing the outliers. Cross validation was performed by leave one out method to arrive at the final QSAR model for the chosen set of molecules to exhibit antihyperglycemic activity.

  11. Analysis of the KROTOS KFC test by coupling X-Ray image analysis and MC3D calculations

    Energy Technology Data Exchange (ETDEWEB)

    Brayer, C.; Charton, A.; Grishchenko, D.; Fouquart, P.; Bullado, Y.; Compagnon, F.; Correggio, P.; Cassiaut-Louis, N.; Piluso, P. [Commissariat a l' Energie Atomique et Aux Energies Alternatives, CEA Cadarache, DEN, F-13108 Saint-Paul-Les-Durance (France)

    2012-07-01

    During a hypothetical severe accident sequence in a Pressurized Water Reactor (PWR), the hot molten materials (corium) issuing from the degraded reactor core may generate a steam explosion if they come in contact with water and may damage the structures and threaten the reactor integrity. The SERENA program is an international OECD project that aims at helping the understanding of this phenomenon also called Fuel Coolant Interaction (FCI) by providing data. CEA takes part in this program by performing tests in its KROTOS facility where steam explosions using prototypic corium can be triggered. Data about the different phases in the premixing are extracted from the KROTOS X-Ray radioscopy images by using KIWI software (KROTOS Image analysis of Water-corium Interaction) currently developed by CEA. The MC3D code, developed by IRSN, is a thermal-hydraulic multiphase code mainly dedicated to FCI studies. It is composed of two applications: premixing and explosion. An overall FCI calculation with MC3D requires a premixing calculation followed by an explosion calculation. The present paper proposes an alternative approach in which all the features of the premixing are extracted from the X-Ray pictures using the KIWI software and transferred to an MC3D dataset for a direct simulation of the explosion. The main hypothesis are discussed as well as the first explosion results obtained with MC3D for the KROTOS KFC test. These results are rather encouraging and are analyzed on the basis of comparisons with the experimental data. (authors)

  12. Latest developments and opportunities for 3D analysis of biological samples by confocal mu-XRF

    Energy Technology Data Exchange (ETDEWEB)

    Perez, Roberto D., E-mail: danperez@famaf.unc.edu.a [FaMAF, Universidad Nacional de Cordoba, Ciudad Universitaria, 5000 Cordoba (Argentina); CONICET, Rivadavia 1917, 1033 Buenos Aires (Argentina); Sanchez, Hector J. [FaMAF, Universidad Nacional de Cordoba, Ciudad Universitaria, 5000 Cordoba (Argentina); CONICET, Rivadavia 1917, 1033 Buenos Aires (Argentina); Perez, Carlos A. [Laboratorio Nacional de Luz Sincrotron-LNLS, POB 6192, 13084-971 Campinas, SP (Brazil); Rubio, Marcelo [FaMAF, Universidad Nacional de Cordoba, Ciudad Universitaria, 5000 Cordoba (Argentina); CONICET, Rivadavia 1917, 1033 Buenos Aires (Argentina); CEPROCOR, Ministerio de Ciencia y Tecnologia de Cordoba, 5164 Santa Maria de Punilla, Cordoba (Argentina)

    2010-02-15

    X-ray fluorescence analysis performed with a primary radiation focused in the micrometer range is known as micro-X-ray fluorescence (mu-XRF). It is characterized by a penetration depth higher than other micro-analytical methods, reaching hundreds of micrometers in biological samples. This characteristic of the X-ray beam can be employed in 3D analysis. An innovative method to perform 3D analysis by mu-XRF is the so-called confocal setup. The confocal setup consists of X-ray lenses in the excitation as well as in the detection channel. In this configuration, a micro-volume defined by the overlap of the foci of both X-ray lenses is analyzed. Scanning this micro-volume through the sample can be used to perform a study in three dimensions. At present, X-ray lenses used in confocal mu-XRF experiments are mainly glass capillaries and polycapillaries. Glass capillaries are used in the excitation channel with sources of high photon flux like synchrotron radiation. Half polycapillaries or conical polycapillary concentrators are used almost exclusively in the detection channel. Spatial resolution of the confocal mu-XRF depends on the dimensions of the foci of both X-ray lenses. The overlap of these foci forms an ellipsoid which is the probing volume of the confocal setup. The axis length of the probing volume reported in confocal mu-XRF experiments are of order of few tens of micrometer. In our confocal setup, we used a commercial glass monocapillary in the excitation channel and a monolithic half polycapillary in the detection channel. The polycapillary was home-made by means of drawing of multibundles of glass capillaries in a heating furnace. The experiment was carried out at the beamline D09B-XRF of the Synchrotron Light National Laboratory (Laboratorio Nacional de Luz Sincrotron, LNLS) using white beam. A model for the theoretical description of X-ray fluorescence intensity registered by confocal mu-XRF was introduced by Malzer and Kanngiebetaer [2005. A model for the

  13. Computer-assisted 3D kinematic analysis of all leg joints in walking insects.

    Directory of Open Access Journals (Sweden)

    John A Bender

    Full Text Available High-speed video can provide fine-scaled analysis of animal behavior. However, extracting behavioral data from video sequences is a time-consuming, tedious, subjective task. These issues are exacerbated where accurate behavioral descriptions require analysis of multiple points in three dimensions. We describe a new computer program written to assist a user in simultaneously extracting three-dimensional kinematics of multiple points on each of an insect's six legs. Digital video of a walking cockroach was collected in grayscale at 500 fps from two synchronized, calibrated cameras. We improved the legs' visibility by painting white dots on the joints, similar to techniques used for digitizing human motion. Compared to manual digitization of 26 points on the legs over a single, 8-second bout of walking (or 106,496 individual 3D points, our software achieved approximately 90% of the accuracy with 10% of the labor. Our experimental design reduced the complexity of the tracking problem by tethering the insect and allowing it to walk in place on a lightly oiled glass surface, but in principle, the algorithms implemented are extensible to free walking. Our software is free and open-source, written in the free language Python and including a graphical user interface for configuration and control. We encourage collaborative enhancements to make this tool both better and widely utilized.

  14. Statistical Analysis of Detailed 3-D CFD LES Simulations with Regard to CCV Modeling

    Directory of Open Access Journals (Sweden)

    Vítek Oldřich

    2016-06-01

    Full Text Available The paper deals with statistical analysis of large amount of detailed 3-D CFD data in terms of cycle-to-cycle variations (CCVs. These data were obtained by means of LES calculations of many consecutive cycles. Due to non-linear nature of Navier-Stokes equation set, there is a relatively significant CCV. Hence, every cycle is slightly different – this leads to requirement to perform statistical analysis based on ensemble averaging procedure which enables better understanding of CCV in ICE including its quantification. The data obtained from the averaging procedure provides results on different space resolution levels. The procedure is applied locally, i.e., in every cell of the mesh. Hence there is detailed CCV information on local level – such information can be compared with RANS simulations. Next, volume/mass averaging provides information at specific locations – e.g., gap between electrodes of a spark plug. Finally, volume/mass averaging of the whole combustion chamber leads to global information which can be compared with experimental data or results of system simulation tools (which are based on 0-D/1-D approach.

  15. Knee cartilage extraction and bone-cartilage interface analysis from 3D MRI data sets

    Science.gov (United States)

    Tamez-Pena, Jose G.; Barbu-McInnis, Monica; Totterman, Saara

    2004-05-01

    This works presents a robust methodology for the analysis of the knee joint cartilage and the knee bone-cartilage interface from fused MRI sets. The proposed approach starts by fusing a set of two 3D MR images the knee. Although the proposed method is not pulse sequence dependent, the first sequence should be programmed to achieve good contrast between bone and cartilage. The recommended second pulse sequence is one that maximizes the contrast between cartilage and surrounding soft tissues. Once both pulse sequences are fused, the proposed bone-cartilage analysis is done in four major steps. First, an unsupervised segmentation algorithm is used to extract the femur, the tibia, and the patella. Second, a knowledge based feature extraction algorithm is used to extract the femoral, tibia and patellar cartilages. Third, a trained user corrects cartilage miss-classifications done by the automated extracted cartilage. Finally, the final segmentation is the revisited using an unsupervised MAP voxel relaxation algorithm. This final segmentation has the property that includes the extracted bone tissue as well as all the cartilage tissue. This is an improvement over previous approaches where only the cartilage was segmented. Furthermore, this approach yields very reproducible segmentation results in a set of scan-rescan experiments. When these segmentations were coupled with a partial volume compensated surface extraction algorithm the volume, area, thickness measurements shows precisions around 2.6%

  16. In vivo analysis of the human superficial cerebral venous anatomy by using 3D-MRI

    Energy Technology Data Exchange (ETDEWEB)

    Fujinaga, Yasunari [Kanazawa Univ. (Japan). School of Medicine

    1997-12-01

    The purpose of this study is to show the reliability of three dimensional magnetic resonance imaging (3D-MRI), and to classify the drainage patterns of the superficial cerebral veins. At first, toothpicks were stuck into fixed brain surface of a dog. To examine the best methods for making 3D-MRI, the 3D-MRI, including the diameter of the holes, of the dog`s brain were analyzed in four threshold values. The holes on the 3D-MRI appeared smaller than their actual size due to the partial volume effect. The low threshold showed more errors than the higher. This result showed it was necessary to display the good 3D-MRI to refer the original MR images. Next, the 3D-MRI of clinical patients who had brain tumors were correlated with operative findings especially in relation to the lesions and brain surface, vessels, ventricles. The relation between the lesions and brain surface, vessels were displayed well, but there were some problems with inadequate ventricular display. Finally, anatomical study using 3D-MRI was performed, because 3D-MRI could display the relation between the brain surface and the superficial cerebral veins in the basic studies. The third study demonstrated that the transverse frontal vein was found in 15%, vein of Trolard ran in front of the central sulcus in 91.5% and several anastomosing veins were frequently observed. These studies showed the progress of technology in bringing about a lot of new information by using 3D-MRI. (author)

  17. In vivo analysis of the human superficial cerebral venous anatomy by using 3D-MRI

    International Nuclear Information System (INIS)

    The purpose of this study is to show the reliability of three dimensional magnetic resonance imaging (3D-MRI), and to classify the drainage patterns of the superficial cerebral veins. At first, toothpicks were stuck into fixed brain surface of a dog. To examine the best methods for making 3D-MRI, the 3D-MRI, including the diameter of the holes, of the dog's brain were analyzed in four threshold values. The holes on the 3D-MRI appeared smaller than their actual size due to the partial volume effect. The low threshold showed more errors than the higher. This result showed it was necessary to display the good 3D-MRI to refer the original MR images. Next, the 3D-MRI of clinical patients who had brain tumors were correlated with operative findings especially in relation to the lesions and brain surface, vessels, ventricles. The relation between the lesions and brain surface, vessels were displayed well, but there were some problems with inadequate ventricular display. Finally, anatomical study using 3D-MRI was performed, because 3D-MRI could display the relation between the brain surface and the superficial cerebral veins in the basic studies. The third study demonstrated that the transverse frontal vein was found in 15%, vein of Trolard ran in front of the central sulcus in 91.5% and several anastomosing veins were frequently observed. These studies showed the progress of technology in bringing about a lot of new information by using 3D-MRI. (author)

  18. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics

    CERN Document Server

    Headland, Daniel; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-01-01

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range.

  19. Tensile Behavior Analysis on Different Structures of 3D Glass Woven Perform for Fibre Reinforced Composites

    Directory of Open Access Journals (Sweden)

    Mazhar Hussain Peerzada

    2013-01-01

    Full Text Available Three common 3D (Three Dimensional Glass woven structures were studied to analyze the tensile behavior. Each type of strand (Warp, weft and binder of 3D woven structure was studied in detail. Crimp percentage of those strands was measured by crimp meter. Standard size samples of each 3D woven structure were cut in warp and weft direction and were stretched by Instron Tensile testing computerized machine. Results reveal that hybrid possesses lowest crimp in core strands and higher strength in warp as well as weft direction. Layer to layer woven structure appeared with lower strength and higher strain value due to highest crimp percentage in core strands.

  20. Wide area 2D/3D imaging development, analysis and applications

    CERN Document Server

    Langmann, Benjamin

    2014-01-01

    Imaging technology is an important research area and it is widely utilized in a growing number of disciplines ranging from gaming, robotics and automation to medicine. In the last decade 3D imaging became popular mainly driven by the introduction of novel 3D cameras and measuring devices. These cameras are usually limited to indoor scenes with relatively low distances. Benjamin Langmann introduces medium and long-range 2D/3D cameras to overcome these limitations. He reports measurement results for these devices and studies their characteristic behavior. In order to facilitate the application o

  1. RESTRUCTURING RELAP5-3D FOR NEXT GENERATION NUCLEAR PLANT ANALYSIS

    Energy Technology Data Exchange (ETDEWEB)

    Donna Post Guillen; George L. Mesina; Joshua M. Hykes

    2006-06-01

    RELAP5-3D is used worldwide for analyzing nuclear reactors under both operational transients and postulated accident conditions. Development of the RELAP code series began in 1975 and since that time the code has been continuously improved, enhanced, verified and validated [1]. Since RELAP5-3D will continue to be the premier thermal hydraulics tool well into the future, it is necessary to modernize the code to accommodate the incorporation of additional capabilities to support the development of the next generation of nuclear reactors [2]. This paper discusses the reengineering of RELAP5-3D into structured code.

  2. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics

    Science.gov (United States)

    Headland, Daniel; Withayachumnankul, Withawat; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-07-01

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range.

  3. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics.

    Science.gov (United States)

    Headland, Daniel; Withayachumnankul, Withawat; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-07-25

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range. PMID:27464185

  4. 3D automatic quantification applied to optically sectioned images to improve microscopy analysis

    Directory of Open Access Journals (Sweden)

    JE Diaz-Zamboni

    2009-08-01

    Full Text Available New fluorescence microscopy techniques, such as confocal or digital deconvolution microscopy, allow to easily obtain three-dimensional (3D information from specimens. However, there are few 3D quantification tools that allow extracting information of these volumes. Therefore, the amount of information acquired by these techniques is difficult to manipulate and analyze manually. The present study describes a model-based method, which for the first time shows 3D visualization and quantification of fluorescent apoptotic body signals, from optical serial sections of porcine hepatocyte spheroids correlating them to their morphological structures. The method consists on an algorithm that counts apoptotic bodies in a spheroid structure and extracts information from them, such as their centroids in cartesian and radial coordinates, relative to the spheroid centre, and their integrated intensity. 3D visualization of the extracted information, allowed us to quantify the distribution of apoptotic bodies in three different zones of the spheroid.

  5. An amalgamation of 3D city models in urban air quality modelling for improving visual impact analysis

    DEFF Research Database (Denmark)

    Ujang, U.; Anton, F.; Ariffin, A.;

    2015-01-01

    Geographical Information Systems (GISs) can be seen as a common tool to map and visualize the air quality index based on geographical locations. However, in urban areas, the area resolution for air quality models is less than 2 kilometres.Since the main emissions agent in urban areas...... as physical data input. The Level of Details (LoD) in 3D city models (i.e. LoD1 and LoD2) ascertains the potentials of implementing air quality modelling for urban areas. Therefore, this research is focused towards investigating the integration of 3D city models in air quality modelling for urban areas....... The results presented show the simplicity of using 3D city models as a physical data input in air quality modelling and the 3D air quality will improve insight for visual impact analysis (i.e. analysing the immersion of are circulation zone). The results are advantageous for city planners, architects...

  6. Savage Modeling and Analysis Language (SMAL) metadata for tactical simulations and X3D visualizations

    OpenAIRE

    Rauch, Travis M.

    2006-01-01

    Visualizing operations environments in three dimensions (3D) supports the warfighters' ability to make rapid, well-informed decisions by presenting complex systems in a naturalistic, integrated display format. Unfortunately, constructing these environments is a time-consuming task requiring specific expertise not typically available in the command center. The future use of 3D visualization in military operations depends on the ability of personnel with minimal graphics experience to create vi...

  7. Meshless deformable models for 3D cardiac motion and strain analysis from tagged MRI.

    Science.gov (United States)

    Wang, Xiaoxu; Chen, Ting; Zhang, Shaoting; Schaerer, Joël; Qian, Zhen; Huh, Suejung; Metaxas, Dimitris; Axel, Leon

    2015-01-01

    Tagged magnetic resonance imaging (TMRI) provides a direct and noninvasive way to visualize the in-wall deformation of the myocardium. Due to the through-plane motion, the tracking of 3D trajectories of the material points and the computation of 3D strain field call for the necessity of building 3D cardiac deformable models. The intersections of three stacks of orthogonal tagging planes are material points in the myocardium. With these intersections as control points, 3D motion can be reconstructed with a novel meshless deformable model (MDM). Volumetric MDMs describe an object as point cloud inside the object boundary and the coordinate of each point can be written in parametric functions. A generic heart mesh is registered on the TMRI with polar decomposition. A 3D MDM is generated and deformed with MR image tagging lines. Volumetric MDMs are deformed by calculating the dynamics function and minimizing the local Laplacian coordinates. The similarity transformation of each point is computed by assuming its neighboring points are making the same transformation. The deformation is computed iteratively until the control points match the target positions in the consecutive image frame. The 3D strain field is computed from the 3D displacement field with moving least squares. We demonstrate that MDMs outperformed the finite element method and the spline method with a numerical phantom. Meshless deformable models can track the trajectory of any material point in the myocardium and compute the 3D strain field of any particular area. The experimental results on in vivo healthy and patient heart MRI show that the MDM can fully recover the myocardium motion in three dimensions. PMID:25157446

  8. 2D and 3D finite element analysis of buffer-backfill interaction

    International Nuclear Information System (INIS)

    Methods for backfilling and sealing of disposal tunnels in an underground repository for spent nuclear fuel are studied in cooperation between Finland (Posiva Oy) and Sweden (Svensk Kaernbraenslehantering AB, SKB) in 'BAckfilling and CLOsure of the deep repository' (Baclo) programme. Baclo phase III included modelling task force SP1: Finite element modelling of deformation of the backfill due to swelling of the buffer. The objective of the finite element modelling of the backfill was to study the interaction between the buffer and backfilling. The calculations aimed to find out how large deformations can happen in the buffer-backfill interface causing loosening of the buffer bentonite above the canister. The criterion used was that the saturated density of the buffer right above the canister should be higher than 1990 kg/m3. This report presents the results of finite element numerical analyses carried out by Wesi Geotecnica Srl. The modelling calculations were conducted with the so-called OL1-2 deposition tunnel geometry (Juvankoski 2009). Several parameters have been considered, varying from geometry variations to different mechanical constitutive models for different components of the model. In all analyses it has been assumed that the buffer material is fully saturated, thus exerting the isotropic swelling pressure estimated in the range 7 MPa .. 15 MPa, against a fully-dry backfill, which is no doubt the 'worst case scenario' with the highest risk to lead in decrease in dry density of the buffer. Friedland clay has been considered for backfill blocks and 30/70 mixture for foundation bed on which backfill blocks are installed. Preliminarily, finite element analyses have been performed with newly released PLAXIS 2D 2010 within the assumption of axial symmetry, the purpose of this first set of calculations being the evaluation of most relevant parameters influencing the deformations of buffer material. Hence, full 3D calculations have been performed with PLAXIS 3D

  9. Braking Distance Prediction by Hydroplaning Analysis of 3-D Patterned Tire Model

    Science.gov (United States)

    Cho, Jin-Rae; Choi, Joo-Hyoung; Lee, Hong-Woo; Woo, Jong-Shik; Yoo, Wan-Suk

    In this paper, we present a wet-road braking distance estimate for the vehicles equipped with ABS (Anti-lock Brake System). In order to effectively compute the interval-wise braking times and the resulting total braking distance, we divide the entire speed interval at braking into finite number of uniform sub-intervals and apply the energy conservation law to individual sub-intervals. The proposed method is based on a numerical-analytical approach such that the frictional energy loss of the patterned tire is computed by 3-D hydroplaning analysis while the other at the disc pad is analytically derived. The hydroplaning simulation is performed by generally coupling an Eulerian finite volume method and an explicit Lagrangian finite element method. The operation of ABS is numerically implemented by controlling the tire angular velocity such that the preset tire slip ratio on the wet road is maintained. Numerical results are presented to illustrative and verify the the proposed numerical estimate.

  10. STATICS ANALYSIS AND OPENGL BASED 3D SIMULATION OF COLLABORATIVE RECONFIGURABLE PLANETARY ROBOTS

    Institute of Scientific and Technical Information of China (English)

    Zhang Zheng; Ma Shugen; Li Bin; Zhang Liping; Cao Binggang

    2006-01-01

    Objective To study mechanics characteristics of two cooperative reconfigurable planetary robots when they get across an obstacle, and to find out the relationship between the maximum height of a stair with the configuration of the two-robot, and to find some restrictions of kinematics for the cooperation. Methods Multirobot cooperation theory is used in the whole study process. Inverse kinematics of the robot is used to form a desired configuration in the cooperation process. Static equations are established to analyze the relations between the friction factor, the configuration of robots and the maximum height of a stair. Kinematics analysis is used to find the restrictions of the two collaborative robots in position, velocity and acceleration. Results 3D simulation shows that the two cooperative robots can climb up a stair under the condition of a certain height and a certain friction factor between robot wheel and the surface of the stair. Following the restrictions of kinematics, the climbing mission is fulfilled successfully and smoothly. Conclusion The maximum height of a stair, which the two cooperative robots can climb up, is involved in the configuration of robots, friction factor between the stair and the robots. The most strict restriction of the friction factor does not appear in the horizontal position. In any case, the maximum height is smaller than half of the distance between the centroid of robot1 with the centroid of robot2. However, the height can be higher than the radius of one robot wheel, which profit from the collaboration.

  11. Large deformation inelastic analysis of impact for shipping casks. [DYNA3D Code

    Energy Technology Data Exchange (ETDEWEB)

    Charman, C.M.; Grenier, R.M. (General Atomic Co., San Diego, CA (USA)); Nickell, R.E. (Applied Science and Technology, Poway, CA (USA))

    1982-09-01

    This paper describes the use of two- and three-dimensional nonlinear finite element computer programs to design a radioative material transportation cask to withstand a drop of 30 feet onto an unyielding surface. Because of recent advancement in the area of non-linear finite element code development, the use of such codes for an iterative design process is becoming practicable. The paper begins with a section dealing with a two-dimensional side drop analysis and is followed by a discussion of the general capabilities of DYNA3D and a brief discussion of the implementation of the code on a computational mainframe unlike any for which the developer had intended. Then, a section on three-dimensional models of center-of-gravity over a corner impact follows, which introduces design features such as bolted closures, internal impact limiter, seals and shear rings. Figs. showing the deformed model grids are included. Stress and strain results are given in the subsequent section. Finally, we interpret these results in terms of possible rules being developed by the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code committees.

  12. Electrical performance analysis of HTS synchronous motor based on 3D FEM

    International Nuclear Information System (INIS)

    A 1-MW class superconducting motor with High-Temperature Superconducting (HTS) field coil is analyzed and tested. This machine is a prototype to make sure applicability aimed at generator and industrial motor applications such as blowers, pumps and compressors installed in large plants. This machine has the HTS field coil made of Bi-2223 HTS wire and the conventional copper armature (stator) coils cooled by water. The 1-MW class HTS motor is analyzed by 3D electromagnetic Finite Element Method (FEM) to get magnetic field distribution, self and mutual inductance, and so forth. Especially excitation voltage (Back EMF) is estimated by using the mutual inductance between armature and field coils and compared with experimental result. Open and short circuit tests were conducted in generator mode while a 1.1-MW rated induction machine was rotating the HTS machine. Electrical parameters such as mutual inductance and synchronous inductance are deduced from these tests and also compared with the analysis results from FEM.

  13. Electrical performance analysis of HTS synchronous motor based on 3D FEM

    Science.gov (United States)

    Baik, S. K.; Kwon, Y. K.; Kim, H. M.; Lee, J. D.; Kim, Y. C.; Park, G. S.

    2010-11-01

    A 1-MW class superconducting motor with High-Temperature Superconducting (HTS) field coil is analyzed and tested. This machine is a prototype to make sure applicability aimed at generator and industrial motor applications such as blowers, pumps and compressors installed in large plants. This machine has the HTS field coil made of Bi-2223 HTS wire and the conventional copper armature (stator) coils cooled by water. The 1-MW class HTS motor is analyzed by 3D electromagnetic Finite Element Method (FEM) to get magnetic field distribution, self and mutual inductance, and so forth. Especially excitation voltage (Back EMF) is estimated by using the mutual inductance between armature and field coils and compared with experimental result. Open and short circuit tests were conducted in generator mode while a 1.1-MW rated induction machine was rotating the HTS machine. Electrical parameters such as mutual inductance and synchronous inductance are deduced from these tests and also compared with the analysis results from FEM.

  14. Analysis of heterogeneous boron dilution transients during outages with APROS 3D nodal core model

    Energy Technology Data Exchange (ETDEWEB)

    Kuopanportti, Jaakko [Fortum Power and Heat Ltd, Nuclear Production, Fortum (Finland)

    2015-09-15

    A diluted water plug can form inside the primary coolant circuit if the coolant flow has stopped at least temporarily. The source of the clean water can be external or the fresh water can build up internally during boiling/condensing heat transfer mode, which can occur if the primary coolant inventory has decreased enough during an accident. If the flow restarts in the stagnant primary loop, the diluted water plug can enter the reactor core. During outages after the fresh fuel has been loaded and the temperature of the coolant is low, the dilution potential is the highest because the critical boron concentration is at the maximum. This paper examines the behaviour of the core as clean or diluted water plugs of different sizes enter the core during outages. The analysis were performed with the APROS 3D nodal core model of Loviisa VVER-440, which contains an own flow channel and 10 axial nodes for each fuel assembly. The widerange cross section data was calculated with CASMO-4E. According to the results, the core can withstand even large pure water plugs without fuel failures on natural circulation. The analyses emphasize the importance of the simulation of the backflows inside the core when the reactor is on natural circulation.

  15. 3D Finite Element Analysis of a Man Hip Joint Femur under Impact Loads

    Institute of Scientific and Technical Information of China (English)

    YU Xue-zhong; GUO Yi-mu; LI Jun; ZHANG Yun-qiu; HE Rong-xin

    2007-01-01

    The biomechanical characters of the bone fracture of the man femoral hip joint under impact loads are explored. Methods: A biosystem model of the man femoral hip joint by using the GE ( General Electric) lightspeed multi-lay spiral CT is conducted. A 3D finite element model is established by employing the finite element software ANSYS. The FE analysis mainly concentrates on the effects of the impact directions arising from intense movements and the parenchyma on the femoral hip joint on the stress distributions of the proximal femur. Results:The parenchyma on the hip joint has relatively large relaxation effect on the impact loads. Conclusion:Effects of the angle δ of the impact load to the anterior direction and the angle γ of the impact load to the femur shaft on the bone fracture are given;δ has larger effect on the stress and strain distributions than the angle γ, which mainly represents the fracture of the upper femur including the femoral neck fracture when the posterolateral femur is impacted, consistent with the clinical results.

  16. CCTV Coverage Index Based on Surveillance Resolution and Its Evaluation Using 3D Spatial Analysis

    Directory of Open Access Journals (Sweden)

    Kyoungah Choi

    2015-09-01

    Full Text Available We propose a novel approach to evaluating how effectively a closed circuit television (CCTV system can monitor a targeted area. With 3D models of the target area and the camera parameters of the CCTV system, the approach produces surveillance coverage index, which is newly defined in this study as a quantitative measure for surveillance performance. This index indicates the proportion of the space being monitored with a sufficient resolution to the entire space of the target area. It is determined by computing surveillance resolution at every position and orientation, which indicates how closely a specific object can be monitored with a CCTV system. We present full mathematical derivation for the resolution, which depends on the location and orientation of the object as well as the geometric model of a camera. With the proposed approach, we quantitatively evaluated the surveillance coverage of a CCTV system in an underground parking area. Our evaluation process provided various quantitative-analysis results, compelling us to examine the design of the CCTV system prior to its installation and understand the surveillance capability of an existing CCTV system.

  17. Analysis and modeling of 3D complex modulus tests on hot and warm bituminous mixtures

    Science.gov (United States)

    Pham, Nguyen Hoang; Sauzéat, Cédric; Di Benedetto, Hervé; González-León, Juan A.; Barreto, Gilles; Nicolaï, Aurélia; Jakubowski, Marc

    2015-05-01

    This paper presents the results of laboratory testing of hot and warm bituminous mixtures containing Reclaimed Asphalt Pavement (RAP). Complex modulus measurements, using the tension-compression test on cylindrical specimens, were conducted to determine linear viscoelastic (LVE) behavior. Sinusoidal cyclic loadings, with strain amplitude of approximately 50ṡ10-6, were applied at several temperatures (from -25 to +45 °C) and frequencies (from 0.03 Hz to 10 Hz). In addition to axial stresses and strains, radial strains were also measured. The complex modulus E ∗ and complex Poisson's ratios ν ∗ were then obtained in two perpendicular directions. Measured values in these two directions do not indicate anisotropy on Poisson's ratio. The time-temperature superposition principle (TTSP) was verified with good approximation in one-dimensional (1D) and three-dimensional (3D) conditions for the same values of shift factor. Experimental results were modeled using the 2S2P1D model previously developed at the University of Lyon/ENTPE. In addition, specific analysis showed that eventual damage created during complex modulus test is very small and is equivalent to the effect of an increase of temperature of about 0.25 °C.

  18. 3-D seakeeping analysis with water on deck and slamming. Part 2: Experiments and physical investigation

    Science.gov (United States)

    Greco, M.; Bouscasse, B.; Lugni, C.

    2012-08-01

    A synergic 3-D experimental and numerical investigation is conducted for wave-ship interactions involving the water-on-deck and slamming phenomena. The adopted solver has been developed in Greco and Lugni (in press) and combines (A) a weakly nonlinear external solution for the wave-vessel interactions with (B) a 2-D in-deck shallow-water approximation, which describes water shipping events, and (C) a local analytical analysis of the bottom-slamming phenomenon. This solver can handle regular and irregular sea states and vessels at rest or with limited speed. The experiments examine a patrol ship at rest or with forward speed that is free to oscillate in heave and pitch in regular and irregular waves. In this study, the head-sea regular-wave conditions are examined in terms of (1) response amplitude operators (RAOs) and relative motions, (2) occurrence, features and loads of water-on-deck, bottom-slamming and flare-slamming events and (3) added resistance in waves. A systematic and comprehensive analysis of the phenomena is made available in terms of the Froude number, incoming wavelength-to-ship length ratio and wave steepness for the examined ship geometry. The main parameters that affect the global and local quantities are identified and possible danger in terms of water-on-deck severity and structural consequences are determined. Different slamming behaviors were identified, depending on the spatial location of the impact on the vessel: single-peak, church-roof and double-peak behaviors. A bottom-slamming criterion, using the Ochi's (1964) velocity condition and the Greco and Lugni's (2012) pressure condition, is assessed. A statistical analysis of more than 100 events is needed for the bottom-slamming pressure peaks. The numerical solver is promising. The major discrepancies with the experiments are discussed, and the importance of viscous hull damping and flare impact for the most violent conditions is emphasized. Inclusion of these effects improved the

  19. Intelligent Autonomous Primary 3D Feature Extraction in Vehicle System Dynamics' Analysis: Theory and Application

    Directory of Open Access Journals (Sweden)

    Annamária R. Várkonyi-Kóczy

    2008-01-01

    Full Text Available 3D model reconstruction plays a very important role in computer vision as wellas in different engineering applications. The determination of the 3D model from multipleimages is of key importance. One of the most important difficulties in autonomous 3Dreconstruction is the (automatic selection of the ‘significant’ points which carryinformation about the shape of the 3D bodies i.e. are characteristic from the model point ofview. Another problem to be solved is the point correspondence matching in differentimages.In this paper a 3D reconstruction technique is introduced, which is capable to determinethe 3D model of a scene without any external (human intervention. The method is based onrecent results of image processing, epipolar geometry, and intelligent and soft techniques.Possible applications of the presented algorithm in vehicle system dynamics are alsopresented. The results can be applied advantageously at other engineering fields, like carcrashanalysis, robot guiding, object recognition, supervision of 3D scenes, etc,. as well.

  20. Analysis and Visualization of 3D Motion Data for UPDRS Rating of Patients with Parkinson's Disease.

    Science.gov (United States)

    Piro, Neltje E; Piro, Lennart K; Kassubek, Jan; Blechschmidt-Trapp, Ronald A

    2016-01-01

    Remote monitoring of Parkinson's Disease (PD) patients with inertia sensors is a relevant method for a better assessment of symptoms. We present a new approach for symptom quantification based on motion data: the automatic Unified Parkinson Disease Rating Scale (UPDRS) classification in combination with an animated 3D avatar giving the neurologist the impression of having the patient live in front of him. In this study we compared the UPDRS ratings of the pronation-supination task derived from: (a) an examination based on video recordings as a clinical reference; (b) an automatically classified UPDRS; and (c) a UPDRS rating from the assessment of the animated 3D avatar. Data were recorded using Magnetic, Angular Rate, Gravity (MARG) sensors with 15 subjects performing a pronation-supination movement of the hand. After preprocessing, the data were classified with a J48 classifier and animated as a 3D avatar. Video recording of the movements, as well as the 3D avatar, were examined by movement disorder specialists and rated by UPDRS. The mean agreement between the ratings based on video and (b) the automatically classified UPDRS is 0.48 and with (c) the 3D avatar it is 0.47. The 3D avatar is similarly suitable for assessing the UPDRS as video recordings for the examined task and will be further developed by the research team. PMID:27338400

  1. Performance Analysis of a Low-Cost Triangulation-Based 3d Camera: Microsoft Kinect System

    Science.gov (United States)

    . K. Chow, J. C.; Ang, K. D.; Lichti, D. D.; Teskey, W. F.

    2012-07-01

    Recent technological advancements have made active imaging sensors popular for 3D modelling and motion tracking. The 3D coordinates of signalised targets are traditionally estimated by matching conjugate points in overlapping images. Current 3D cameras can acquire point clouds at video frame rates from a single exposure station. In the area of 3D cameras, Microsoft and PrimeSense have collaborated and developed an active 3D camera based on the triangulation principle, known as the Kinect system. This off-the-shelf system costs less than 150 USD and has drawn a lot of attention from the robotics, computer vision, and photogrammetry disciplines. In this paper, the prospect of using the Kinect system for precise engineering applications was evaluated. The geometric quality of the Kinect system as a function of the scene (i.e. variation of depth, ambient light conditions, incidence angle, and object reflectivity) and the sensor (i.e. warm-up time and distance averaging) were analysed quantitatively. This system's potential in human body measurements was tested against a laser scanner and 3D range camera. A new calibration model for simultaneously determining the exterior orientation parameters, interior orientation parameters, boresight angles, leverarm, and object space features parameters was developed and the effectiveness of this calibration approach was explored.

  2. A Shell/3D Modeling Technique for the Analysis of Delaminated Composite Laminates

    Science.gov (United States)

    Krueger, Ronald; OBrien, T. Kevin

    2000-01-01

    A shell/3D modeling technique was developed for which a local solid finite element model is used only in the immediate vicinity of the delamination front. The goal was to combine the accuracy of the full three-dimensional solution with the computational efficiency of a shell finite element model. Multi-point constraints provided a kinematically compatible interface between the local 3D model and the global structural model which has been meshed with shell finite elements. Double Cantilever Beam, End Notched Flexure, and Single Leg Bending specimens were analyzed first using full 3D finite element models to obtain reference solutions. Mixed mode strain energy release rate distributions were computed using the virtual crack closure technique. The analyses were repeated using the shell/3D technique to study the feasibility for pure mode I, mode II and mixed mode I/II cases. Specimens with a unidirectional layup and with a multidirectional layup were simulated. For a local 3D model, extending to a minimum of about three specimen thicknesses on either side of the delamination front, the results were in good agreement with mixed mode strain energy release rates obtained from computations where the entire specimen had been modeled with solid elements. For large built-up composite structures the shell/3D modeling technique offers a great potential for reducing the model size, since only a relatively small section in the vicinity of the delamination front needs to be modeled with solid elements.

  3. Pep-3D-Search: a method for B-cell epitope prediction based on mimotope analysis

    Directory of Open Access Journals (Sweden)

    Wang Yan

    2008-12-01

    Full Text Available Abstract Background The prediction of conformational B-cell epitopes is one of the most important goals in immunoinformatics. The solution to this problem, even if approximate, would help in designing experiments to precisely map the residues of interaction between an antigen and an antibody. Consequently, this area of research has received considerable attention from immunologists, structural biologists and computational biologists. Phage-displayed random peptide libraries are powerful tools used to obtain mimotopes that are selected by binding to a given monoclonal antibody (mAb in a similar way to the native epitope. These mimotopes can be considered as functional epitope mimics. Mimotope analysis based methods can predict not only linear but also conformational epitopes and this has been the focus of much research in recent years. Though some algorithms based on mimotope analysis have been proposed, the precise localization of the interaction site mimicked by the mimotopes is still a challenging task. Results In this study, we propose a method for B-cell epitope prediction based on mimotope analysis called Pep-3D-Search. Given the 3D structure of an antigen and a set of mimotopes (or a motif sequence derived from the set of mimotopes, Pep-3D-Search can be used in two modes: mimotope or motif. To evaluate the performance of Pep-3D-Search to predict epitopes from a set of mimotopes, 10 epitopes defined by crystallography were compared with the predicted results from a Pep-3D-Search: the average Matthews correlation oefficient (MCC, sensitivity and precision were 0.1758, 0.3642 and 0.6948. Compared with other available prediction algorithms, Pep-3D-Search showed comparable MCC, specificity and precision, and could provide novel, rational results. To verify the capability of Pep-3D-Search to align a motif sequence to a 3D structure for predicting epitopes, 6 test cases were used. The predictive performance of Pep-3D-Search was demonstrated to be

  4. 3-D segmentation and quantitative analysis of inner and outer walls of thrombotic abdominal aortic aneurysms

    Science.gov (United States)

    Lee, Kyungmoo; Yin, Yin; Wahle, Andreas; Olszewski, Mark E.; Sonka, Milan

    2008-03-01

    An abdominal aortic aneurysm (AAA) is an area of a localized widening of the abdominal aorta, with a frequent presence of thrombus. A ruptured aneurysm can cause death due to severe internal bleeding. AAA thrombus segmentation and quantitative analysis are of paramount importance for diagnosis, risk assessment, and determination of treatment options. Until now, only a small number of methods for thrombus segmentation and analysis have been presented in the literature, either requiring substantial user interaction or exhibiting insufficient performance. We report a novel method offering minimal user interaction and high accuracy. Our thrombus segmentation method is composed of an initial automated luminal surface segmentation, followed by a cost function-based optimal segmentation of the inner and outer surfaces of the aortic wall. The approach utilizes the power and flexibility of the optimal triangle mesh-based 3-D graph search method, in which cost functions for thrombus inner and outer surfaces are based on gradient magnitudes. Sometimes local failures caused by image ambiguity occur, in which case several control points are used to guide the computer segmentation without the need to trace borders manually. Our method was tested in 9 MDCT image datasets (951 image slices). With the exception of a case in which the thrombus was highly eccentric, visually acceptable aortic lumen and thrombus segmentation results were achieved. No user interaction was used in 3 out of 8 datasets, and 7.80 +/- 2.71 mouse clicks per case / 0.083 +/- 0.035 mouse clicks per image slice were required in the remaining 5 datasets.

  5. Mutational analysis of the complement receptor type 2 (CR2/CD21)-C3d interaction reveals a putative charged SCR1 binding site for C3d.

    Science.gov (United States)

    Hannan, Jonathan P; Young, Kendra A; Guthridge, Joel M; Asokan, Rengasamy; Szakonyi, Gerda; Chen, Xiaojiang S; Holers, V Michael

    2005-02-25

    We have characterized the interaction between the first two short consensus repeats (SCR1-2) of complement receptor type 2 (CR2, CD21) and C3d in solution, by utilising the available crystal structures of free and C3d-bound forms of CR2 to create a series of informative mutations targeting specific areas of the CR2-C3d complex. Wild-type and mutant forms of CR2 were expressed on the surface of K562 erythroleukemia cells and their binding ability assessed using C3dg-biotin tetramers complexed to fluorochrome conjugated streptavidin and measured by flow cytometry. Mutations directed at the SCR2-C3d interface (R83A, R83E, G84Y) were found to strongly disrupt C3dg binding, supporting the conclusion that the SCR2 interface reflected in the crystal structure is correct. Previous epitope and peptide mapping studies have also indicated that the PILN11GR13IS sequence of the first inter-cysteine region of SCR1 is essential for the binding of iC3b. Mutations targeting residues within or in close spatial proximity to this area (N11A, N11E, R13A, R13E, Y16A, S32A, S32E), and a number of other positively charged residues located primarily on a contiguous face of SCR1 (R28A, R28E, R36A, R36E, K41A, K41E, K50A, K50E, K57A, K57E, K67A, K67E), have allowed us to reassess those regions on SCR1 that are essential for CR2-C3d binding. The nature of this interaction and the possibility of a direct SCR1-C3d association are discussed extensively. Finally, a D52N mutant was constructed introducing an N-glycosylation sequence at an area central to the CR2 dimer interface. This mutation was designed to disrupt the CR2-C3d interaction, either directly through steric inhibition, or indirectly through disruption of a physiological dimer. However, no difference in C3dg binding relative to wild-type CR2 could be observed for this mutant, suggesting that the dimer may only be found in the crystal form of CR2. PMID:15713467

  6. Mutational analysis of the complement receptor type 2 (CR2/CD21)-C3d interaction reveals a putative charged SCR1 binding site for C3d.

    Science.gov (United States)

    Hannan, Jonathan P; Young, Kendra A; Guthridge, Joel M; Asokan, Rengasamy; Szakonyi, Gerda; Chen, Xiaojiang S; Holers, V Michael

    2005-02-25

    We have characterized the interaction between the first two short consensus repeats (SCR1-2) of complement receptor type 2 (CR2, CD21) and C3d in solution, by utilising the available crystal structures of free and C3d-bound forms of CR2 to create a series of informative mutations targeting specific areas of the CR2-C3d complex. Wild-type and mutant forms of CR2 were expressed on the surface of K562 erythroleukemia cells and their binding ability assessed using C3dg-biotin tetramers complexed to fluorochrome conjugated streptavidin and measured by flow cytometry. Mutations directed at the SCR2-C3d interface (R83A, R83E, G84Y) were found to strongly disrupt C3dg binding, supporting the conclusion that the SCR2 interface reflected in the crystal structure is correct. Previous epitope and peptide mapping studies have also indicated that the PILN11GR13IS sequence of the first inter-cysteine region of SCR1 is essential for the binding of iC3b. Mutations targeting residues within or in close spatial proximity to this area (N11A, N11E, R13A, R13E, Y16A, S32A, S32E), and a number of other positively charged residues located primarily on a contiguous face of SCR1 (R28A, R28E, R36A, R36E, K41A, K41E, K50A, K50E, K57A, K57E, K67A, K67E), have allowed us to reassess those regions on SCR1 that are essential for CR2-C3d binding. The nature of this interaction and the possibility of a direct SCR1-C3d association are discussed extensively. Finally, a D52N mutant was constructed introducing an N-glycosylation sequence at an area central to the CR2 dimer interface. This mutation was designed to disrupt the CR2-C3d interaction, either directly through steric inhibition, or indirectly through disruption of a physiological dimer. However, no difference in C3dg binding relative to wild-type CR2 could be observed for this mutant, suggesting that the dimer may only be found in the crystal form of CR2.

  7. Analysis of Intensity-Modulated Radiation Therapy (IMRT, Proton and 3D Conformal Radiotherapy (3D-CRT for Reducing Perioperative Cardiopulmonary Complications in Esophageal Cancer Patients

    Directory of Open Access Journals (Sweden)

    Ted C. Ling

    2014-12-01

    Full Text Available Background. While neoadjuvant concurrent chemoradiotherapy has improved outcomes for esophageal cancer patients, surgical complication rates remain high. The most frequent perioperative complications after trimodality therapy were cardiopulmonary in nature. The radiation modality utilized can be a strong mitigating factor of perioperative complications given the location of the esophagus and its proximity to the heart and lungs. The purpose of this study is to make a dosimetric comparison of Intensity-Modulated Radiation Therapy (IMRT, proton and 3D conformal radiotherapy (3D-CRT with regard to reducing perioperative cardiopulmonary complications in esophageal cancer patients. Materials. Ten patients with esophageal cancer treated between 2010 and 2013 were evaluated in this study. All patients were simulated with contrast-enhanced CT imaging. Separate treatment plans using proton radiotherapy, IMRT, and 3D-CRT modalities were created for each patient. Dose-volume histograms were calculated and analyzed to compare plans between the three modalities. The organs at risk (OAR being evaluated in this study are the heart, lungs, and spinal cord. To determine statistical significance, ANOVA and two-tailed paired t-tests were performed for all data parameters. Results. The proton plans showed decreased dose to various volumes of the heart and lungs in comparison to both the IMRT and 3D-CRT plans. There was no difference between the IMRT and 3D-CRT plans in dose delivered to the lung or heart. This finding was seen consistently across the parameters analyzed in this study. Conclusions. In patients receiving radiation therapy for esophageal cancer, proton plans are technically feasible while achieving adequate coverage with lower doses delivered to the lungs and cardiac structures. This may result in decreased cardiopulmonary toxicity and less morbidity to esophageal cancer patients.

  8. Analysis of Intensity-Modulated Radiation Therapy (IMRT), Proton and 3D Conformal Radiotherapy (3D-CRT) for Reducing Perioperative Cardiopulmonary Complications in Esophageal Cancer Patients

    Energy Technology Data Exchange (ETDEWEB)

    Ling, Ted C.; Slater, Jerry M.; Nookala, Prashanth; Mifflin, Rachel; Grove, Roger; Ly, Anh M.; Patyal, Baldev; Slater, Jerry D.; Yang, Gary Y., E-mail: gyang@llu.edu [Department of Radiation Medicine, Loma Linda University Medical Center, 11234 Anderson Street, A875, Loma Linda, CA 92354 (United States)

    2014-12-05

    Background. While neoadjuvant concurrent chemoradiotherapy has improved outcomes for esophageal cancer patients, surgical complication rates remain high. The most frequent perioperative complications after trimodality therapy were cardiopulmonary in nature. The radiation modality utilized can be a strong mitigating factor of perioperative complications given the location of the esophagus and its proximity to the heart and lungs. The purpose of this study is to make a dosimetric comparison of Intensity-Modulated Radiation Therapy (IMRT), proton and 3D conformal radiotherapy (3D-CRT) with regard to reducing perioperative cardiopulmonary complications in esophageal cancer patients. Materials. Ten patients with esophageal cancer treated between 2010 and 2013 were evaluated in this study. All patients were simulated with contrast-enhanced CT imaging. Separate treatment plans using proton radiotherapy, IMRT, and 3D-CRT modalities were created for each patient. Dose-volume histograms were calculated and analyzed to compare plans between the three modalities. The organs at risk (OAR) being evaluated in this study are the heart, lungs, and spinal cord. To determine statistical significance, ANOVA and two-tailed paired t-tests were performed for all data parameters. Results. The proton plans showed decreased dose to various volumes of the heart and lungs in comparison to both the IMRT and 3D-CRT plans. There was no difference between the IMRT and 3D-CRT plans in dose delivered to the lung or heart. This finding was seen consistently across the parameters analyzed in this study. Conclusions. In patients receiving radiation therapy for esophageal cancer, proton plans are technically feasible while achieving adequate coverage with lower doses delivered to the lungs and cardiac structures. This may result in decreased cardiopulmonary toxicity and less morbidity to esophageal cancer patients.

  9. A Scheme of 3-D Breakdown-whip Analysis Methodology for High Energy Piping

    International Nuclear Information System (INIS)

    excessive conservatism. It is thought that more accurate and effective system design is possible by making a combination of fluid transient analysis and 3-D structural analysis. The main purpose of this study is to introduce the procedure and method for analyzing 3-dimensional breakdown-whip of high energy piping. This study also shows some results of analyzing the fluid transient loads at the main steam line of APR1400

  10. 3D FACE RECOGNITION FROM RANGE IMAGES BASED ON CURVATURE ANALYSIS

    Directory of Open Access Journals (Sweden)

    Suranjan Ganguly

    2014-02-01

    Full Text Available In this paper, we present a novel approach for three-dimensional face recognition by extracting the curvature maps from range images. There are four types of curvature maps: Gaussian, Mean, Maximum and Minimum curvature maps. These curvature maps are used as a feature for 3D face recognition purpose. The dimension of these feature vectors is reduced using Singular Value Decomposition (SVD technique. Now from calculated three components of SVD, the non-negative values of ‘S’ part of SVD is ranked and used as feature vector. In this proposed method, two pair-wise curvature computations are done. One is Mean, and Maximum curvature pair and another is Gaussian and Mean curvature pair. These are used to compare the result for better recognition rate. This automated 3D face recognition system is focused in different directions like, frontal pose with expression and illumination variation, frontal face along with registered face, only registered face and registered face from different pose orientation across X, Y and Z axes. 3D face images used for this research work are taken from FRAV3D database. The pose variation of 3D facial image is being registered to frontal pose by applying one to all registration technique then curvature mapping is applied on registered face images along with remaining frontal face images. For the classification and recognition purpose five layer feed-forward back propagation neural network classifiers is used, and the corresponding result is discussed in section 4.

  11. 3D numerical analysis of crack propagation of heterogeneous notched rock under uniaxial tension

    Science.gov (United States)

    Wang, S. Y.; Sloan, S. W.; Sheng, D. C.; Tang, C. A.

    2016-05-01

    Macroscopic notches play an important role in evaluating the fracture process zone (FPZ) and the strengths of a heterogeneous rock mass. Crack initiation, propagation and coalescence for unnotched, single-notched and double-notched rock specimens are numerically simulated in a 3-D numerical model (RFPA3D). A feature of the code RFPA3D is that it can numerically simulate the evolution of cracks in three-dimensional space, as well as the heterogeneity of the rock mass. For the unnotched case, special attention is given to the complete stress-strain curve and the corresponding AE events for the failure process of rock specimen. By comparing with published experimental results, the simulation results from RFPA3D are found to be satisfactory. For the single-notched case, the effect of the length and the depth of the single notch and the thickness of the specimen on the failure mode and peak stress are evaluated. The 3D FPZ is very different from that in two dimensions. For the double-notched case, the effects of the separation distance and overlap distance of the double notches, as well as influence of the homogeneity index (m) are also investigated. As the overlap distance increases, the direction of the principal tensile stress at each notch-end changes from a perpendicular direction (tensile stress field) to a nearly parallel direction (compressive stress field), which affects the evolution of the cracks from the two notches.

  12. Uncertainty propagation methodology and nuclear data sensitivity analysis in 3D heterogeneous problems

    International Nuclear Information System (INIS)

    This paper presents a 3D uncertainty propagation methodology and its application to the case of a small heterogeneous reactor system ('slab' reactor benchmark). Key neutron parameters (keff, reactivity worth, local power, ...) and their corresponding cross-section sensitivities are derived by using the French calculation route APOLLO2 (2D transport lattice code), CRONOS2 (3D diffusion code) and TRIPOLI4 (3D Monte-Carlo reference calculations) with consistent JEF2.2 cross-section libraries (punctual or CEA93 multigroup cross-sections) and adapted perturbation methods (the Heuristically-based Generalized Perturbation Theory implemented in the framework of the CRONOS2 diffusion method or the correlation techniques used in Monte-Carlo simulations). The investigation of the slab system underlined notable differences between the 2D/3D computed sensitivity coefficients and consequently a priori uncertainties (when sensitivity coefficients are combined with covariance matrices the discrepancies rise up to 20% due to thermal and fast flux variations). In addition, the induced local power effect of nuclear data perturbations (JEF-2.2 vs. Leal-Derrien-Wright-Larson 235U evaluation) had been be correctly estimated with the standard 3D CRONOS2 depletion calculations. For industrial applications (PWR neutron parameters optimization problems, R and D studies dealing with the design of future fission reactors, ...), the same calculation route could be advantageously applied to infer the target accuracies (knowing the required safety criteria) of future nuclear data evaluation (JEFF-3 data library for instance). (author)

  13. 3D Hand Gesture Analysis Through a Real-time Gesture Search Engine

    Directory of Open Access Journals (Sweden)

    Shahrouz Yousefi

    2015-06-01

    Full Text Available 3D gesture recognition and tracking are highly desired features of interaction design in future mobile and smart environments. Specifically, in virtual/augmented reality applications, intuitive interaction with the physical space seems unavoidable and 3D gestural interaction might be the most effective alternative for the current input facilities such as touchscreens. In this paper, we introduce a novel solution for real-time 3D gesture-based interaction by finding the best match from an extremely large gesture database. This database includes images of various articulated hand gestures with the annotated 3D position/orientation parameters of the hand joints. Our unique matching algorithm is based on the hierarchical scoring of the low-level edge-orientation features between the query frames and database and retrieving the best match. Once the best match is found from the database in each moment, the pre-recorded 3D motion parameters can instantly be used for natural interaction. The proposed bare-hand interaction technology performs in real time with high accuracy using an ordinary camera.

  14. Stereoscopic motion analysis in densely packed clusters: 3D analysis of the shimmering behaviour in Giant honey bees

    Directory of Open Access Journals (Sweden)

    Hoetzl Thomas

    2011-02-01

    Full Text Available Abstract Background The detailed interpretation of mass phenomena such as human escape panic or swarm behaviour in birds, fish and insects requires detailed analysis of the 3D movements of individual participants. Here, we describe the adaptation of a 3D stereoscopic imaging method to measure the positional coordinates of individual agents in densely packed clusters. The method was applied to study behavioural aspects of shimmering in Giant honeybees, a collective defence behaviour that deters predatory wasps by visual cues, whereby individual bees flip their abdomen upwards in a split second, producing Mexican wave-like patterns. Results Stereoscopic imaging provided non-invasive, automated, simultaneous, in-situ 3D measurements of hundreds of bees on the nest surface regarding their thoracic position and orientation of the body length axis. Segmentation was the basis for the stereo matching, which defined correspondences of individual bees in pairs of stereo images. Stereo-matched "agent bees" were re-identified in subsequent frames by the tracking procedure and triangulated into real-world coordinates. These algorithms were required to calculate the three spatial motion components (dx: horizontal, dy: vertical and dz: towards and from the comb of individual bees over time. Conclusions The method enables the assessment of the 3D positions of individual Giant honeybees, which is not possible with single-view cameras. The method can be applied to distinguish at the individual bee level active movements of the thoraces produced by abdominal flipping from passive motions generated by the moving bee curtain. The data provide evidence that the z-deflections of thoraces are potential cues for colony-intrinsic communication. The method helps to understand the phenomenon of collective decision-making through mechanoceptive synchronization and to associate shimmering with the principles of wave propagation. With further, minor modifications, the method

  15. 3D numerical simulation analysis of passive drag near free surface in swimming

    Science.gov (United States)

    Zhan, Jie-min; Li, Tian-zeng; Chen, Xue-bin; Li, Yok-sheung; Wai, Wing-hong Onyx

    2015-04-01

    The aim of this work is to build a 3D numerical model to study the characteristics of passive drag on competitive swimmers taking into account the impact of the free surface. This model solves the 3D incompressible Navier-Stokes equations using RNG k- ɛ turbulence closure. The volume of fluid (VOF) method is used to locate the free surface. The 3D virtual model is created by Computer Aided Industrial Design (CAID) software, Rhinoceros. Firstly, a specific posture of swimming is studied. The simulation results are in good agreement with the data from mannequin towing experiments. The effects of a swimmer's arms and legs positions on swimming performance are then studied. Finally, it is demonstrated that the present method is capable of simulating gliding near the free surface.

  16. Laser Welding Analysis for 3D Printed Thermoplastic and Poly-acetate Polymers

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Hae Woon; Yun, Sung Chul [Keimyung University, Daegu (Korea, Republic of)

    2015-07-15

    In this study, experimental and computer simulation results are compared and analyzed. Three-dimensional (3D) fabricated matrices from an MJM 3D printer were joined with poly-acetate thermoplastic polymers using a diode laser. A power range of 5-7 W was used to irradiate the boundary of two polymers. The heated polymers flowed into the matrices of the 3D fabricated structure, and reliable mechanical joining was achieved. Computer simulation showed the temperature distribution in the polymers, and flow direction was estimated based on the flux and temperature information. It was found that the more than the minimum energy threshold was required to effectively join the polymers and that two scans at low-speed were more effective than four scans at high speed.

  17. 3D Numerical Simulation Analysis of Passive Drag near Free Surface in Swimming

    Institute of Scientific and Technical Information of China (English)

    詹杰民; 李天赠; 陈学彬; 李毓湘; 韦永康

    2015-01-01

    The aim of this work is to build a 3D numerical model to study the characteristics of passive drag on competitive swimmers taking into account the impact of the free surface. This model solves the 3D incompressible Navier-Stokes equations using RNG k-εturbulence closure. The volume of fluid (VOF) method is used to locate the free surface. The 3D virtual model is created by Computer Aided Industrial Design (CAID) software, Rhinoceros. Firstly, a specific posture of swimming is studied. The simulation results are in good agreement with the data from mannequin towing experiments. The effects of a swimmer’s arms and legs positions on swimming performance are then studied. Finally, it is demonstrated that the present method is capable of simulating gliding near the free surface.

  18. Laser Welding Analysis for 3D Printed Thermoplastic and Poly-acetate Polymers

    International Nuclear Information System (INIS)

    In this study, experimental and computer simulation results are compared and analyzed. Three-dimensional (3D) fabricated matrices from an MJM 3D printer were joined with poly-acetate thermoplastic polymers using a diode laser. A power range of 5-7 W was used to irradiate the boundary of two polymers. The heated polymers flowed into the matrices of the 3D fabricated structure, and reliable mechanical joining was achieved. Computer simulation showed the temperature distribution in the polymers, and flow direction was estimated based on the flux and temperature information. It was found that the more than the minimum energy threshold was required to effectively join the polymers and that two scans at low-speed were more effective than four scans at high speed

  19. Analysis of a 3D imaging device by reconstruction from cone beam X ray radiographs

    International Nuclear Information System (INIS)

    The aim of our study is to analyse the principle of a 3D imaging device which attempts to restore the local density on a cuberill from a set of digital radiographs taken around the object. We have to use a ponctual radiation source to localize the acquisition lines. Therefore the attenuation measurements are modelled by the cone beam X ray transform. In the analysis of the inverse problem, we work out two inversion diagrams which compute the original function, the image of the object, by a sequence of transforms. The theoretical and algorithmical difficulty comes from the fact that, even in the simple case of a circular acquisition trajectory, the cone-shaped geometry prohibits splitting the problem into a superposition of reconstructions in two dimensions. We describe a novel theoretical framework based on the Radon transform. In this new representation space, it becomes possible by a rebinning operation to redistribute the integral values associated to planes from the coordinates system linked to source positions to the spherical coordinates system of the domain. To ensure this shift of space, we have established two formulas, the first approximate but leading to faster processing, related to the Radon transform, the second exact, related to the first derivative of the Radon transform. The inversion of these transforms completes the reconstruction. We state a theorem where we present the hypothesis under which the exact diagram does restore the original function. These are not verified for a circular trajectory, owing to a shadow zone in the Radon domain associated to the planes which intersect the object but not the trajectory. We propose either to restore the missing information or to use an oscillating trajectory

  20. Analysis of Hyoid-Larynx Complex Using 3D Geometric Morphometrics.

    Science.gov (United States)

    Loth, Anthony; Corny, Julien; Santini, Laure; Dahan, Laurie; Dessi, Patrick; Adalian, Pascal; Fakhry, Nicolas

    2015-06-01

    The aim of this study was to obtain a quantitative anatomical description of the hyoid bone-larynx complex using modern 3D reconstruction tools. The study was conducted on 104 bones from CT scan images of living adult subjects. Three-dimensional reconstructions were created from CT scan images using AVIZO 6.2 software package. A study of this complex was carried out using metric and morphological analyses. Characteristics of the hyoid bone and larynx were highly heterogeneous and were closely linked with the sex, height, and weight of the individuals. Height and width of larynx were significantly greater in men than in women (24.99 vs. 17.3 mm, p ≤ 0.05 and 46.75 vs. 41.07, p ≤ 0.05), whereas the thyroid angle was larger in females (81.12° vs. 74.48°, p ≤ 0.05). There was a significant correlation between the height and weight of subjects and different measurements of the hyoid-larynx complex. (Pearson's coefficient correlation r = 0.42, p ≤ 0.05 between the height of thyroid ala and the height of subjects and r = 0.1, p ≤ 0.05 between the height of thyroid ala and the weight of subjects). Shape and size analysis of the hyoid-larynx complex showed the existence of a significant sexual dimorphism and high interindividual heterogeneity depending to patient morphology. These results encourage us to go further with functional and imaging correlations.

  1. 3-D nuclear analysis of the final optics of a laser driven fusion power plant

    International Nuclear Information System (INIS)

    In the High Average Power Laser (HAPL) program, power plant designs are assessed with 350 MJ yield targets driven by 40 KrF laser beams. The final optics system that focuses the laser onto the target includes a grazing incidence metallic mirror (GIMM) located at 24 m from the target with 85 angle of incidence. The GIMM is in direct line of sight of the target and has a 50 microns thick aluminum coating. Several options were considered for the substrate material. We performed three-dimensional (3-D) neutronics calculations to assess the impact of the GIMM design options on the nuclear environment at the dielectric focusing and turning mirrors. We used the recently developed MCNPX-CGM Monte Carlo code that allows performing the neutronics calculations directly in the exact CAD model. The most recent continuous energy fusion evaluated nuclear data library (FENDL-2.1) was used. One of the 40 beamlines was modeled with surrounding reflective boundaries. We considered beam duct configuration modifications such as utilizing neutron traps behind the mirrors to reduce radiation streaming. Several variance reduction techniques were utilized to reduce the statistical uncertainties. The results indicate that material choice and thickness for the GIMM impact the nuclear environment at all mirrors. The neutron flux and nuclear heating at the dielectric mirrors are a factor of ∝1.6 higher when AlBeMet is used instead of SiC as substrate in the GIMM. The fast neutron flux decreases by about two orders of magnitude as one moves from the GIMM to the focusing mirror with an additional two orders of magnitude attenuation at the turning mirror accompanied with significant spectrum softening. In this paper, the details of the analysis and results will be presented and the expected optics lifetime will be assessed. (orig.)

  2. Design, Analysis, and Initial Testing of a Fiber-Optic Shear Gage for 3D, High-Temperature Flows

    OpenAIRE

    Orr, Matthew William

    2004-01-01

    Design, Analysis, and Initial Testing of a Fiber-Optic Shear Gage for 3D, High-Temperature Flows Matthew W. Orr Dr. Joseph A. Schetz, Chairman Aerospace Engineering Abstract This investigation concerns the design, analysis, and initial testing of a new, two-component wall shear gage for 3D, high-temperature flows. This gage is a direct-measuring, non-nulling design with a round head surrounded by a small gap. Two flexure wheels are used to allow small motions of the flo...

  3. Structural optimization of wind turbine rotor blades by multilevel sectional/multibody/3D-FEM analysis

    DEFF Research Database (Denmark)

    Bottasso, C. L.; Campagnolo, F.; Croce, A.;

    2014-01-01

    model fully-populated cross sectional stiffness matrices. Next, a "fine"-level 3D FEM model is used for the refinement of the coarse-level solution. Improved results obtained at the level of the 3D model are utilized at the following coarse-level iteration through a heuristic modification of the design...... level. At first, a "coarse"-level constrained design optimization is performed by using a 1D spatial geometrically exact beam model for aero-servo-elastic multibody analysis and load calculation, integrated with a 2D FEM cross sectional model for stress/strain analysis, and the evaluation of the 1D...

  4. Neutron-induced complex reaction analysis with 3D nuclear track simulation

    International Nuclear Information System (INIS)

    Complex (multiple) etched tracks are analysed through digitised images and 3D simulation by a purpose-built algorithm. From a binary track image an unfolding procedure is followed to generate a 3D track model, from which several track parameters are estimated. The method presented here allows the deposited energy, that originated from particle fragmentation or carbon spallation by means of induced tracks in commercially available PADC detectors, to be estimated. Results of evaluated nuclear tracks related to 12C (n,3αn') reaction are presented here. The detectors were exposed on the ISS in 2001

  5. Seepage Analysis of Upper Gotvand Dam Concerning Gypsum Karstification (2D and 3D Approaches)

    DEFF Research Database (Denmark)

    Sadrekarimi, Jamshid; Kiyani, Majid; Fakhri, Behnam;

    2011-01-01

    Upper Gotvand Dam is constructed on the Karun River at the south west of Iran. In this paper, 2D and 3D models of the dam together with the foundation and abutments were established, and several seepage analyses were carried out. Then, the gypsum veins that are scattered throughout the foundation...... model locates the phreatic surface somewhat higher than the 2D model. This means that the 2D model estimates lower pore water pressure pattern in comparison with the 3D model. These may be attributed to the fact that with 2D model the lateral components of vectors of seepage velocity are ignored...... flux through the foundation ground....

  6. Preprocessing Methods with AVA Analysis of 3D VSP Data%3D VSP资料AVA分析预处理方法

    Institute of Scientific and Technical Information of China (English)

    乔玉雷

    2010-01-01

    3D VSP数据与地面地震数据相比接收噪音少、反射角信息比较丰富,更能直接反映波的运动学和动力学特征,因此,利用3D VSP AVO/AVA分析推测地层岩性和含油气性,为隐蔽性油气藏勘探提供有效技术手段.但是,用于AVA分析的VSP资料必须进行严格的振幅保持、地表一致性和角道集提取等精细预处理.本文采用全波场振幅补偿、两步法统计子波反褶积和直射线路径近似角度道集转换等适于3D VSP资料特点的精细预处理方法,最大程度地消除影响振幅的各种主要非地质因素,确保从角道集上得到的AVA响应是地下真实的AVA反映,取得了很好的处理效果.

  7. A comparative analysis between active and passive techniques for underwater 3D reconstruction of close-range objects.

    Science.gov (United States)

    Bianco, Gianfranco; Gallo, Alessandro; Bruno, Fabio; Muzzupappa, Maurizio

    2013-01-01

    In some application fields, such as underwater archaeology or marine biology, there is the need to collect three-dimensional, close-range data from objects that cannot be removed from their site. In particular, 3D imaging techniques are widely employed for close-range acquisitions in underwater environment. In this work we have compared in water two 3D imaging techniques based on active and passive approaches, respectively, and whole-field acquisition. The comparison is performed under poor visibility conditions, produced in the laboratory by suspending different quantities of clay in a water tank. For a fair comparison, a stereo configuration has been adopted for both the techniques, using the same setup, working distance, calibration, and objects. At the moment, the proposed setup is not suitable for real world applications, but it allowed us to conduct a preliminary analysis on the performances of the two techniques and to understand their capability to acquire 3D points in presence of turbidity. The performances have been evaluated in terms of accuracy and density of the acquired 3D points. Our results can be used as a reference for further comparisons in the analysis of other 3D techniques and algorithms. PMID:23966193

  8. A Comparative Analysis between Active and Passive Techniques for Underwater 3D Reconstruction of Close-Range Objects

    Directory of Open Access Journals (Sweden)

    Maurizio Muzzupappa

    2013-08-01

    Full Text Available In some application fields, such as underwater archaeology or marine biology, there is the need to collect three-dimensional, close-range data from objects that cannot be removed from their site. In particular, 3D imaging techniques are widely employed for close-range acquisitions in underwater environment. In this work we have compared in water two 3D imaging techniques based on active and passive approaches, respectively, and whole-field acquisition. The comparison is performed under poor visibility conditions, produced in the laboratory by suspending different quantities of clay in a water tank. For a fair comparison, a stereo configuration has been adopted for both the techniques, using the same setup, working distance, calibration, and objects. At the moment, the proposed setup is not suitable for real world applications, but it allowed us to conduct a preliminary analysis on the performances of the two techniques and to understand their capability to acquire 3D points in presence of turbidity. The performances have been evaluated in terms of accuracy and density of the acquired 3D points. Our results can be used as a reference for further comparisons in the analysis of other 3D techniques and algorithms.

  9. Feasibility study on 3-D shape analysis of high-aspect-ratio features using through-focus scanning optical microscopy

    Science.gov (United States)

    Attota, Ravi Kiran; Weck, Peter; Kramar, John A.; Bunday, Benjamin; Vartanian, Victor

    2016-01-01

    In-line metrologies currently used in the semiconductor industry are being challenged by the aggressive pace of device scaling and the adoption of novel device architectures. Metrology and process control of three-dimensional (3-D) high-aspect-ratio (HAR) features are becoming increasingly important and also challenging. In this paper we present a feasibility study of through-focus scanning optical microscopy (TSOM) for 3-D shape analysis of HAR features. TSOM makes use of 3-D optical data collected using a conventional optical microscope for 3-D shape analysis. Simulation results of trenches and holes down to the 11 nm node are presented. The ability of TSOM to analyze an array of HAR features or a single isolated HAR feature is also presented. This allows for the use of targets with area over 100 times smaller than that of conventional gratings, saving valuable real estate on the wafers. Indications are that the sensitivity of TSOM may match or exceed the International Technology Roadmap for Semiconductors (ITRS) measurement requirements for the next several years. Both simulations and preliminary experimental results are presented. The simplicity, lowcost, high throughput, and nanometer scale 3-D shape sensitivity of TSOM make it an attractive inspection and process monitoring solution for nanomanufacturing. PMID:27464112

  10. Feasibility study on 3-D shape analysis of high-aspect-ratio features using through-focus scanning optical microscopy.

    Science.gov (United States)

    Attota, Ravi Kiran; Weck, Peter; Kramar, John A; Bunday, Benjamin; Vartanian, Victor

    2016-07-25

    In-line metrologies currently used in the semiconductor industry are being challenged by the aggressive pace of device scaling and the adoption of novel device architectures. Metrology and process control of three-dimensional (3-D) high-aspect-ratio (HAR) features are becoming increasingly important and also challenging. In this paper we present a feasibility study of through-focus scanning optical microscopy (TSOM) for 3-D shape analysis of HAR features. TSOM makes use of 3-D optical data collected using a conventional optical microscope for 3-D shape analysis. Simulation results of trenches and holes down to the 11 nm node are presented. The ability of TSOM to analyze an array of HAR features or a single isolated HAR feature is also presented. This allows for the use of targets with area over 100 times smaller than that of conventional gratings, saving valuable real estate on the wafers. Indications are that the sensitivity of TSOM may match or exceed the International Technology Roadmap for Semiconductors (ITRS) measurement requirements for the next several years. Both simulations and preliminary experimental results are presented. The simplicity, lowcost, high throughput, and nanometer scale 3-D shape sensitivity of TSOM make it an attractive inspection and process monitoring solution for nanomanufacturing. PMID:27464112

  11. 3D DVH-based metric analysis versus per-beam planar analysis in IMRT pretreatment verification

    Energy Technology Data Exchange (ETDEWEB)

    Carrasco, Pablo; Jornet, Nuria; Latorre, Artur; Eudaldo, Teresa; Ruiz, Agusti; Ribas, Montserrat [Servei de Radiofisica i Radioproteccio, Hospital de la Santa Creu i Sant Pau, Sant Antoni Maria Claret, 167, 08025 Barcelona (Spain)

    2012-08-15

    Purpose: To evaluate methods of pretreatment IMRT analysis, using real measurements performed with a commercial 2D detector array, for clinical relevance and accuracy by comparing clinical DVH parameters. Methods: We divided the work into two parts. The first part consisted of six in-phantom tests aimed to study the sensitivity of the different analysis methods. Beam fluences, 3D dose distribution, and DVH of an unaltered original plan were compared to those of the delivered plan, in which an error had been intentionally introduced. The second part consisted of comparing gamma analysis with DVH metrics for 17 patient plans from various sites. Beam fluences were measured with the MapCHECK 2 detector, per-beam planar analysis was performed with the MapCHECK software, and 3D gamma analysis and the DVH evaluation were performed using 3DVH software. Results: In a per-beam gamma analysis some of the tests yielded false positives or false negatives. However, the 3DVH software correctly described the DVH of the plan which included the error. The measured DVH from the plan with controlled error agreed with the planned DVH within 2% dose or 2% volume. We also found that a gamma criterion of 3%/3 mm was too lax to detect some of the forced errors. Global analysis masked some problems, while local analysis magnified irrelevant errors at low doses. Small hotspots were missed for all metrics due to the spatial resolution of the detector panel. DVH analysis for patient plans revealed small differences between treatment plan calculations and 3DVH results, with the exception of very small volume structures such as the eyes and the lenses. Target coverage (D{sub 98} and D{sub 95}) of the measured plan was systematically lower than that predicted by the treatment planning system, while other DVH characteristics varied depending on the parameter and organ. Conclusions: We found no correlation between the gamma index and the clinical impact of a discrepancy for any of the gamma index

  12. 3D P-wave velocity structure of the deep Galicia rifted margin: A first analysis of the Galicia 3D wide-angle seismic dataset

    Science.gov (United States)

    Bayrakci, Gaye; Minshull, Timothy A.; Davy, Richard G.; Karplus, Marianne S.; Kaeschen, Dirk; Papenberg, Cord; Krabbenhoeft, Anne; Sawyer, Dale; Reston, Timothy J.; Shillington, Donna J.; Ranero, César R.

    2014-05-01

    Galicia 3D, a reflection-refraction and long offset seismic experiment was carried out from May through September 2013, at the Galicia rifted margin (in the northeast Atlantic Ocean, west of Spain) as a collaboration between US, UK, German and Spanish groups. The 3D multichannel seismic acquisition conducted by R/V Marcus Langseth covered a 64 km by 20 km (1280 km2) zone where the main geological features are the Peridotite Ridge (PR), composed of serpentinized peridotite and thought be upper mantle exhumed to the seafloor during rifting, and the S reflector which has been interpreted to be a low angle detachment fault overlain by fault bounded, rotated, continental crustal blocks. In the 3D box, two airgun arrays of 3300 cu.in. were fired alternately (in flip-flop configuration) every 37.5 m. All shots are recorded by 44 short period four component ocean bottom seismometers (OBS) and 26 ocean bottom hydrophones (OBH) deployed and recovered by R/V Poseidon, as well as four 6 km hydrophone streamers with 12.5 m channel spacing towed by R/V Marcus Langseth. We present the preliminary results of the first arrival time tomography study which is carried out with a subset of the wide-angle dataset, in order to generate a 3D P-wave velocity volume for the entire depth sampled by the reflection data. After the relocation of OBSs and OBHs, an automatic first-arrival time picking approach is applied to a subset of the dataset, which comprises more than 5.5 million source-receiver pairs. Then, the first-arrival times are checked visually, in 3-dimensions. The a priori model used for the first-arrival time tomography is built up using information from previous seismic surveys carried out at the Galicia margin (e.g. ISE, 1997). The FAST algorithm of Zelt and Barton (1998) is used for the first-arrival time inversion. The 3D P-wave velocity volume can be used in interpreting the reflection dataset, as a starting point for migration, to quantify the thinning of the crustal layers

  13. Oxygen mask fit analysis in F-16 fighter pilots using 3D imaging

    NARCIS (Netherlands)

    Schreinemakers, J.R.C.; Oudenhuijzen, A.J.K.; Amerongen, P.C.G.M. van; Kon, M.

    2013-01-01

    Background: The majority of Dutch F-16 pilots experience in-flight oxygen mask related nasal discomfort and injury. We aimed to analyze the fit of the oxygen mask. Methods: We successfully scanned 35 pilots with a 3D scanner to measure the distance between the contact area on the nose and the oxygen

  14. Analysis and 3D inversion of magnetotelluric crooked profile data from central Svalbard for geothermal application

    Science.gov (United States)

    Beka, Thomas I.; Smirnov, Maxim; Birkelund, Yngve; Senger, Kim; Bergh, Steffen G.

    2016-08-01

    Broadband (0.001-1000 s) magnetotelluric (MT) data along a crooked profile collected to investigate the geothermal potential on Spitsbergen could not be fully explained by two-dimensional (2D) models; hence we interpret the data with three-dimensional (3D) inversion herein. To better accommodate 3D features and nearby off profile resistivity structures, the full MT impedance tensor data together with the tipper were inverted. As a model control, a detailed bathymetry is systematically incorporated in the inversion. Our results from testing different inversion settings emphasised that appropriately choosing and tuning the starting model, data error floor and the model regularization together are crucial to obtain optimum benefit from MT field data. Through the 3D inversion, we reproduced out of quadrant impedance components and obtained an overall satisfactory data fit (RMS = 1.05). The final 3D resistivity model displays a complex geology of the near surface region ( 2 km) conductive anomaly, confirming the regional nature of the fault. The fault zone is positioned between two uplifted basement blocks (> 1000 Ωm) of presumably pre-Devonian (Caledonian) metamorphic rocks, and the fault may have been responsible for deformation in the overlying Paleozoic-Mesozoic unit. Upper crustal conductive anomalies (human settlement in the area stronger.

  15. PRONTO3D users` instructions: A transient dynamic code for nonlinear structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Attaway, S.W.; Mello, F.J.; Heinstein, M.W.; Swegle, J.W.; Ratner, J.A. [Sandia National Labs., Albuquerque, NM (United States); Zadoks, R.I. [Univ. of Texas, El Paso, TX (United States)

    1998-06-01

    This report provides an updated set of users` instructions for PRONTO3D. PRONTO3D is a three-dimensional, transient, solid dynamics code for analyzing large deformations of highly nonlinear materials subjected to extremely high strain rates. This Lagrangian finite element program uses an explicit time integration operator to integrate the equations of motion. Eight-node, uniform strain, hexahedral elements and four-node, quadrilateral, uniform strain shells are used in the finite element formulation. An adaptive time step control algorithm is used to improve stability and performance in plasticity problems. Hourglass distortions can be eliminated without disturbing the finite element solution using either the Flanagan-Belytschko hourglass control scheme or an assumed strain hourglass control scheme. All constitutive models in PRONTO3D are cast in an unrotated configuration defined using the rotation determined from the polar decomposition of the deformation gradient. A robust contact algorithm allows for the impact and interaction of deforming contact surfaces of quite general geometry. The Smooth Particle Hydrodynamics method has been embedded into PRONTO3D using the contact algorithm to couple it with the finite element method.

  16. Full Waveform Analysis for Long-Range 3D Imaging Laser Radar

    Directory of Open Access Journals (Sweden)

    Andrew M. Wallace

    2010-01-01

    Full Text Available The new generation of 3D imaging systems based on laser radar (ladar offers significant advantages in defense and security applications. In particular, it is possible to retrieve 3D shape information directly from the scene and separate a target from background or foreground clutter by extracting a narrow depth range from the field of view by range gating, either in the sensor or by postprocessing. We discuss and demonstrate the applicability of full-waveform ladar to produce multilayer 3D imagery, in which each pixel produces a complex temporal response that describes the scene structure. Such complexity caused by multiple and distributed reflection arises in many relevant scenarios, for example in viewing partially occluded targets, through semitransparent materials (e.g., windows and through distributed reflective media such as foliage. We demonstrate our methodology on 3D image data acquired by a scanning time-of-flight system, developed in our own laboratories, which uses the time-correlated single-photon counting technique.

  17. A Critical Analysis of a Hand Orthosis Reverse Engineering and 3D Printing Process

    Science.gov (United States)

    2016-01-01

    The possibility to realize highly customized orthoses is receiving boost thanks to the widespread diffusion of low-cost 3D printing technologies. However, rapid prototyping (RP) with 3D printers is only the final stage of patient personalized orthotics processes. A reverse engineering (RE) process is in fact essential before RP, to digitize the 3D anatomy of interest and to process the obtained surface with suitable modeling software, in order to produce the virtual solid model of the orthosis to be printed. In this paper, we focus on the specific and demanding case of the customized production of hand orthosis. We design and test the essential steps of the entire production process with particular emphasis on the accurate acquisition of the forearm geometry and on the subsequent production of a printable model of the orthosis. The choice of the various hardware and software tools (3D scanner, modeling software, and FDM printer) is aimed at the mitigation of the design and production costs while guaranteeing suitable levels of data accuracy, process efficiency, and design versatility. Eventually, the proposed method is critically analyzed so that the residual issues and critical aspects are highlighted in order to discuss possible alternative approaches and to derive insightful observations that could guide future research activities. PMID:27594781

  18. A Critical Analysis of a Hand Orthosis Reverse Engineering and 3D Printing Process

    Directory of Open Access Journals (Sweden)

    Gabriele Baronio

    2016-01-01

    Full Text Available The possibility to realize highly customized orthoses is receiving boost thanks to the widespread diffusion of low-cost 3D printing technologies. However, rapid prototyping (RP with 3D printers is only the final stage of patient personalized orthotics processes. A reverse engineering (RE process is in fact essential before RP, to digitize the 3D anatomy of interest and to process the obtained surface with suitable modeling software, in order to produce the virtual solid model of the orthosis to be printed. In this paper, we focus on the specific and demanding case of the customized production of hand orthosis. We design and test the essential steps of the entire production process with particular emphasis on the accurate acquisition of the forearm geometry and on the subsequent production of a printable model of the orthosis. The choice of the various hardware and software tools (3D scanner, modeling software, and FDM printer is aimed at the mitigation of the design and production costs while guaranteeing suitable levels of data accuracy, process efficiency, and design versatility. Eventually, the proposed method is critically analyzed so that the residual issues and critical aspects are highlighted in order to discuss possible alternative approaches and to derive insightful observations that could guide future research activities.

  19. BER Analysis Using Beat Probability Method of 3D Optical CDMA Networks with Double Balanced Detection

    Directory of Open Access Journals (Sweden)

    Chih-Ta Yen

    2015-01-01

    Full Text Available This study proposes novel three-dimensional (3D matrices of wavelength/time/spatial code for code-division multiple-access (OCDMA networks, with a double balanced detection mechanism. We construct 3D carrier-hopping prime/modified prime (CHP/MP codes by extending a two-dimensional (2D CHP code integrated with a one-dimensional (1D MP code. The corresponding coder/decoder pairs were based on fiber Bragg gratings (FBGs and tunable optical delay lines integrated with splitters/combiners. System performance was enhanced by the low cross correlation properties of the 3D code designed to avoid the beat noise phenomenon. The CHP/MP code cardinality increased significantly compared to the CHP code under the same bit error rate (BER. The results indicate that the 3D code method can enhance system performance because both the beating terms and multiple-access interference (MAI were reduced by the double balanced detection mechanism. Additionally, the optical component can also be relaxed for high transmission scenery.

  20. Some Methods of Applied Numerical Analysis to 3d Facial Reconstruction Software

    Science.gov (United States)

    Roşu, Şerban; Ianeş, Emilia; Roşu, Doina

    2010-09-01

    This paper deals with the collective work performed by medical doctors from the University Of Medicine and Pharmacy Timisoara and engineers from the Politechnical Institute Timisoara in the effort to create the first Romanian 3d reconstruction software based on CT or MRI scans and to test the created software in clinical practice.

  1. Structure analysis of solution to equations of quasi 3-D accretion disk model

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In this paper we discuss the problems contained in the solution to the equations of quasi 3-D accretion disk model, and point out that the angular momentum equation should not be integrated directly. Finally, we develop a criterion of the existence of a disconnected solution to this model.

  2. A Critical Analysis of a Hand Orthosis Reverse Engineering and 3D Printing Process.

    Science.gov (United States)

    Baronio, Gabriele; Harran, Sami; Signoroni, Alberto

    2016-01-01

    The possibility to realize highly customized orthoses is receiving boost thanks to the widespread diffusion of low-cost 3D printing technologies. However, rapid prototyping (RP) with 3D printers is only the final stage of patient personalized orthotics processes. A reverse engineering (RE) process is in fact essential before RP, to digitize the 3D anatomy of interest and to process the obtained surface with suitable modeling software, in order to produce the virtual solid model of the orthosis to be printed. In this paper, we focus on the specific and demanding case of the customized production of hand orthosis. We design and test the essential steps of the entire production process with particular emphasis on the accurate acquisition of the forearm geometry and on the subsequent production of a printable model of the orthosis. The choice of the various hardware and software tools (3D scanner, modeling software, and FDM printer) is aimed at the mitigation of the design and production costs while guaranteeing suitable levels of data accuracy, process efficiency, and design versatility. Eventually, the proposed method is critically analyzed so that the residual issues and critical aspects are highlighted in order to discuss possible alternative approaches and to derive insightful observations that could guide future research activities.

  3. Error analysis of 3D shearography using finite-element modelling

    NARCIS (Netherlands)

    Goto, D.T.; Groves, R.M.

    2010-01-01

    This paper describes the development of an opto-mechanical simulation of a complete shearography system, including the shearography instrument, the samples and the test environment. This simulation is applied to the measurement of 3D strains in engineering samples. The samples are a cylinder loaded

  4. A Critical Analysis of a Hand Orthosis Reverse Engineering and 3D Printing Process.

    Science.gov (United States)

    Baronio, Gabriele; Harran, Sami; Signoroni, Alberto

    2016-01-01

    The possibility to realize highly customized orthoses is receiving boost thanks to the widespread diffusion of low-cost 3D printing technologies. However, rapid prototyping (RP) with 3D printers is only the final stage of patient personalized orthotics processes. A reverse engineering (RE) process is in fact essential before RP, to digitize the 3D anatomy of interest and to process the obtained surface with suitable modeling software, in order to produce the virtual solid model of the orthosis to be printed. In this paper, we focus on the specific and demanding case of the customized production of hand orthosis. We design and test the essential steps of the entire production process with particular emphasis on the accurate acquisition of the forearm geometry and on the subsequent production of a printable model of the orthosis. The choice of the various hardware and software tools (3D scanner, modeling software, and FDM printer) is aimed at the mitigation of the design and production costs while guaranteeing suitable levels of data accuracy, process efficiency, and design versatility. Eventually, the proposed method is critically analyzed so that the residual issues and critical aspects are highlighted in order to discuss possible alternative approaches and to derive insightful observations that could guide future research activities. PMID:27594781

  5. Evaluation and Performance Analysis of 3D Printing Technique for Ka-Band Antenna Production

    DEFF Research Database (Denmark)

    Armendariz, Unai; Rommel, Simon; Rodríguez Páez, Juan Sebastián;

    2016-01-01

    This paper presents the design and fabrication of 3D printed WR-28 waveguide horn antennas operating in the Ka-band frequency range between 26.5GHz and 40GHz. Three antennas are fabricated from polylactide acid filaments in conductive and non-conductive variants; the latter is covered...

  6. 3-D seismic mapping and amplitude analysis: a Gulf of Mexico case history

    Energy Technology Data Exchange (ETDEWEB)

    Kidney, R.L.; Silver, R.S.; Hussein, H.A. (Oryx Energy Co. (United States))

    1992-01-01

    Utilization of 3-D seismic data and Direct Hydrocarbon Indicators led to the successful drilling of appraisal and development wells in the Gulf of Mexico block South Timbalier 198 (ST 198), significantly reducing time and cost. Based on 2-D seismic mapping, a Pliocene Lower Buliminella (L BUL) prospect was drilled in ST 198. An Upper Buliminella (U BUL) gas sandstone was encountered instead. An appraisal well of the U BUL interval confirmed this discovery. It became apparent that the structural complexities and the seismic amplitude anomalies of the area could not be adequately resolved using the 2-D seismic grid. A 3-D seismic survey was shot to investigate the remaining potential of ST 198. Direct Hydrocarbon Indicators (DHIs), which are seismic anomalies resulting from the hydrocarbon effect on rock properties, are generally expected from these age sands. While the 3-D survey shows a seismic amplitude anomaly associated with the U BUL reservoir, the areal extent of the anomaly did not match the findings of the two wells. A DHI study was performed to determine if this inconsistency could be explained and if the anomaly could be used in the well planning. The two key steps which confirmed that this amplitude anomaly is a DHI were properly calibrating the seismic data to the well control and determining the theoretical seismic response of the gas sandstones. The DHI study along with the 3-D mapping led to the successful development of the ST 198 U BUL reservoir and to setting up a successful adjacent fault block play. Finally, 3-D mapping also identified a L BUL trap updip from the original L BUL prospect which resulted in a successful drilling effort. (author).

  7. Synthesis and crystal structure of new temephos analogues as cholinesterase inhibitor: molecular docking, QSAR study, and hydrogen bonding analysis of solid state.

    Science.gov (United States)

    Gholivand, Khodayar; Ebrahimi Valmoozi, Ali Asghar; Bonsaii, Mahyar

    2014-06-25

    A series of temephos (Tem) derivatives were synthesized and characterized by 31P, 13C, and 1H NMR and FT-IR spectral techniques. Also, the crystal structure of compound 9 was investigated. The hydrogen bonding energies (E2) were calculated by NBO analysis of the crystal cluster. The activities and the mixed-type mechanism of Tem derivatives were evaluated using the modified Ellman's and Lineweaver-Burk's methods on cholinesterase (ChE) enzymes. The inhibitory activities of Tem derivatives with a P═S moiety were higher than those with a P═O moiety. Docking analysis disclosed that the hydrogen bonds occurred between the OR (R=CH3 and C2H5) oxygen and N-H nitrogen atoms of the selected compounds and the receptor site (GLN and GLU) of ChEs. PCA-QSAR indicated that the correlation coefficients of the electronic variables were dominant compared to the structural descriptors. MLR-QSAR models clarified that the net charges of nitrogen and phosphorus atoms contribute important electronic function in the inhibition of ChEs. The validity of the QSAR model was confirmed by a LOO cross-validation method with q2=0.965 between the training and testing sets. PMID:24893121

  8. Error analysis and system implementation for structured light stereo vision 3D geometric detection in large scale condition

    Science.gov (United States)

    Qi, Li; Zhang, Xuping; Wang, Jiaqi; Zhang, Yixin; Wang, Shun; Zhu, Fan

    2012-11-01

    Stereo vision based 3D metrology technique is an effective approach for relatively large scale object's 3D geometric detection. In this paper, we present a specified image capture system, which implements LVDS interface embedded CMOS sensor and CAN bus to ensure synchronous trigger and exposure. We made an error analysis for structured light vision measurement in large scale condition, based on which we built and tested the system prototype both indoor and outfield. The result shows that the system is very suitable for large scale metrology applications.

  9. A new method to create depth information based on lighting analysis for 2D/3D conversion

    Institute of Scientific and Technical Information of China (English)

    Hyunho; Han; Gangseong; Lee; Jongyong; Lee; Jinsoo; Kim; Sanghun; Lee

    2013-01-01

    A new method creating depth information for 2D/3D conversion was proposed. The distance between objects is determined by the distances between objects and light source position which is estimated by the analysis of the image. The estimated lighting value is used to normalize the image. A threshold value is determined by some weighted operation between the original image and the normalized image. By applying the threshold value to the original image, background area is removed. Depth information of interested area is calculated from the lighting changes. The final 3D images converted with the proposed method are used to verify its effectiveness.

  10. Analysis of surface cracks at hole by a 3-D weight function method with stresses from finite element method

    Science.gov (United States)

    Zhao, W.; Newman, J. C., Jr.; Sutton, M. A.; Shivakumar, K. N.; Wu, X. R.

    1995-01-01

    Parallel with the work in Part-1, stress intensity factors for semi-elliptical surface cracks emanating from a circular hole are determined. The 3-D weight function method with the 3D finite element solutions for the uncracked stress distribution as in Part-1 is used for the analysis. Two different loading conditions, i.e. remote tension and wedge loading, are considered for a wide range in geometrical parameters. Both single and double surface cracks are studied and compared with other solutions available in the literature. Typical crack opening displacements are also provided.

  11. Variation and diversity in Homo erectus: a 3D geometric morphometric analysis of the temporal bone.

    Science.gov (United States)

    Terhune, Claire E; Kimbel, William H; Lockwood, Charles A

    2007-07-01

    Although the level of taxonomic diversity within the fossil hominin species Homo erectus (sensu lato) is continually debated, there have been relatively few studies aiming to quantify the morphology of this species. Instead, most researchers have relied on qualitative descriptions or the evaluation of nonmetric characters, which in many cases display continuous variation. Also, only a few studies have used quantitative data to formally test hypotheses regarding the taxonomic composition of the "erectus" hypodigm. Despite these previous analyses, however, and perhaps in part due to these varied approaches for assessing variation within specimens typically referred to H. erectus (sensu lato) and the general lack of rigorous statistical testing of how variation within this taxon is partitioned, there is currently little consensus regarding whether this group is a single species, or whether it should instead be split into separate temporal or geographically delimited taxa. In order to evaluate possible explanations for variation within H. erectus, we tested the general hypothesis that variation within the temporal bone morphology of H. erectus is consistent with that of a single species, using great apes and humans as comparative taxa. Eighteen three-dimensional (3D) landmarks of the temporal bone were digitized on a total of 520 extant and fossil hominid crania. Landmarks were registered by Generalized Procrustes Analysis, and Procrustes distances were calculated for comparisons of individuals within and between the extant taxa. Distances between fossil specimens and between a priori groupings of fossils were then compared to the distances calculated within the extant taxa to assess the variation within the H. erectus sample relative to that of known species, subspecies, and populations. Results of these analyses indicate that shape variation within the entire H. erectus sample is generally higher than extant hominid intraspecific variation, and putative H. ergaster

  12. Fixed versus Removable Appliance for Palatal Expansion; A 3D Analysis Using the Finite Element Method.

    Directory of Open Access Journals (Sweden)

    Allahyar Geramy

    2014-02-01

    Full Text Available Several appliances have been used for palatal expansion for treatment of posterior cross bite. The purpose of this study was to evaluate the stress induced in the apical and crestal alveolar bone and the pattern of tooth displacement following expansion via removable expansion plates or fixed-banded palatal expander using the finite element method (FEM analysis.Two 3D FEM models were designed from a mesio-distal slice of the maxilla containing the upper first molars, their periodontium and alveolar bone. Two palatal expanders (removable and fixed were modeled. The models were designed in SolidWorks 2006 and then transferred to ANSYS Workbench. The appliance halves were displaced 0.1 mm laterally. The von Mises stress in the apical, crestal, and PDL areas and also the vertical displacement of the cusps (palatal and buccal was were evaluated.The total PDL stress was 0.40003 MPa in the removable appliance (RA model and 4.88e-2 MPa in the fixed appliance (FA model and the apical stress was 9.9e-2 and 1.17e-2 MPa, respectively. The crestal stress was 2.99e-1 MPa in RA and 7.62e-2 MPa in the FA. The stress in the cortical bone crest was 0.30327 and 7.9244e-2 MPa for RA and FA, respectively and 3.7271 and 7.4373e-2 MPa in crestal area of spongy bone, respectively. The vertical displacement of the buccal cusp and palatal cusp was 1.64e-2 and 5.90e-2 mm in RA and 1.05e-4 and 1.7e-4 mm in FA, respectively.The overall stress as well as apical and crestal stress in periodontium of anchor teeth was higher in RA than FA; RA elicited higher stress in both cortical and spongy bone. The vertical displacement of molar cusps was more in removable than fixed palatal expander model.

  13. 3D kinematic analysis and clinical evaluation of neck movements in patients with whiplash injury.

    Science.gov (United States)

    Antonaci, F; Bulgheroni, M; Ghirmai, S; Lanfranchi, S; Dalla Toffola, E; Sandrini, G; Nappi, G

    2002-09-01

    In recent decades whiplash injuries, being a major reason for compensation claims, have become increasingly important in forensic medicine. In view of this, a reliable diagnostic method of assessing cervical range of motion (ROM) is needed. The aim of the present study was to evaluate neck function with a 3D kinematic method compared with clinical evaluation in whiplash injury. Seventy consecutive patients (M/F = 18/52) with a history of whiplash injury (WH) and 46 healthy volunteers (M/F = 24/22), mean age, respectively 33 +/- 9 and 28 +/- 6 years (mean+/-SD) entered the study. Patients suffered from neck pain and/or unilateral headache. A computerized kinematic analysis of the ROM (Elite system) using passive markers and two infrared TV cameras was used. Clinical evaluation of active ROM was also performed both in patients and in 61 controls (M/F = 23/38; mean age 47 +/- 18 years). Thirty out of 70 patients were tested at the time of their first consultation (T0) and 6 months later (T6), and 12 were also followed up after a year (T12). All neck movements, except extension, were significantly reduced in WH subjects compared with controls, in particular lateral bending. Comparing ROM at T0, T6 and T12, no significant differences were found. A global index of motion (GIM), obtained by calculating the sum of ROM in absolute value for all the movements acquired, was significantly reduced in WH compared with control subjects. The interobserver reliability of the clinical evaluation was globally acceptable. On the basis of the clinical evaluation, a significantly reduced ROM was found in all movements in WH subjects compared with an age-matched population. Computing the number of impaired cervical movements (ICMs), a significantly higher number was observed in WH patients than in controls, showing a decreasing trend at T6 and T12, with a significant improvement at T6 vs. T0. The computerized study of neck ROM may constitute a useful tool in the evaluation of WH at

  14. A unified and efficient framework for court-net sports video analysis using 3D camera modeling

    Science.gov (United States)

    Han, Jungong; de With, Peter H. N.

    2007-01-01

    The extensive amount of video data stored on available media (hard and optical disks) necessitates video content analysis, which is a cornerstone for different user-friendly applications, such as, smart video retrieval and intelligent video summarization. This paper aims at finding a unified and efficient framework for court-net sports video analysis. We concentrate on techniques that are generally applicable for more than one sports type to come to a unified approach. To this end, our framework employs the concept of multi-level analysis, where a novel 3-D camera modeling is utilized to bridge the gap between the object-level and the scene-level analysis. The new 3-D camera modeling is based on collecting features points from two planes, which are perpendicular to each other, so that a true 3-D reference is obtained. Another important contribution is a new tracking algorithm for the objects (i.e. players). The algorithm can track up to four players simultaneously. The complete system contributes to summarization by various forms of information, of which the most important are the moving trajectory and real-speed of each player, as well as 3-D height information of objects and the semantic event segments in a game. We illustrate the performance of the proposed system by evaluating it for a variety of court-net sports videos containing badminton, tennis and volleyball, and we show that the feature detection performance is above 92% and events detection about 90%.

  15. Combining measurements and 3D neutron transport calculations. A powerful tool in detailed neutron dosimetry and damage analysis

    International Nuclear Information System (INIS)

    It is shown that the combination of 3D neutron transport calculations and the results from activation foil measurements at a limited number of locations in a materials testing irradiation experiment can provide information at any position in the experiment for detailed neutron dosimetry and damage analysis. 4 refs

  16. Segment-interaction in sprint start: Analysis of 3D angular velocity and kinetic energy in elite sprinters

    OpenAIRE

    Slawinski, Jean; BONNEFOY, Alice; ONTANON, Guy; LEVEQUE, Jean-Michel; Miller, Christian; RIQUET, Annie; CHEZE, Laurence; Dumas, Raphaël

    2010-01-01

    The aim of the present study was to measure during a sprint start the joint angularv elocity and the kinetic energy of the different segments in elite sprinters.This was performed using a 3D kinematic analysis of the wholebody.

  17. Uncertainty analysis in 3D global models: Aerosol representation in MOZART-4

    Science.gov (United States)

    Gasore, J.; Prinn, R. G.

    2012-12-01

    The Probabilistic Collocation Method (PCM) has been proven to be an efficient general method of uncertainty analysis in atmospheric models (Tatang et al 1997, Cohen&Prinn 2011). However, its application has been mainly limited to urban- and regional-scale models and chemical source-sink models, because of the drastic increase in computational cost when the dimension of uncertain parameters increases. Moreover, the high-dimensional output of global models has to be reduced to allow a computationally reasonable number of polynomials to be generated. This dimensional reduction has been mainly achieved by grouping the model grids into a few regions based on prior knowledge and expectations; urban versus rural for instance. As the model output is used to estimate the coefficients of the polynomial chaos expansion (PCE), the arbitrariness in the regional aggregation can generate problems in estimating uncertainties. To address these issues in a complex model, we apply the probabilistic collocation method of uncertainty analysis to the aerosol representation in MOZART-4, which is a 3D global chemical transport model (Emmons et al., 2010). Thereafter, we deterministically delineate the model output surface into regions of homogeneous response using the method of Principal Component Analysis. This allows the quantification of the uncertainty associated with the dimensional reduction. Because only a bulk mass is calculated online in Mozart-4, a lognormal number distribution is assumed with a priori fixed scale and location parameters, to calculate the surface area for heterogeneous reactions involving tropospheric oxidants. We have applied the PCM to the six parameters of the lognormal number distributions of Black Carbon, Organic Carbon and Sulfate. We have carried out a Monte-Carlo sampling from the probability density functions of the six uncertain parameters, using the reduced PCE model. The global mean concentration of major tropospheric oxidants did not show a

  18. An experimental analysis for the impact of 3D variation assi- milation of satellite data on typhoon track simulation

    Institute of Scientific and Technical Information of China (English)

    XIE Hongqin; WU Zengmao; GAO Shanhong

    2004-01-01

    A series of test simulations are performed to evaluate the impact of satellite-derived meteorological data on numerical typhoon track prediction. Geostationary meteorological satellite (GMS-5) and NOAA's TIROS operational vertical sounder (TOVS) observations are used in the experiments. A three-dimensional variational (3D-Var) assimilation scheme is developed to assimilate the satellite data directly into the Penn State-NCAR nonhydrostatic meteorological model (MM5). Three-dimensional objective analysis fields based on the T213 results and conventional observations are employed as the background fields of the initialization. The comparisons of the simulated typhoon tracks are carried out, which correspond respectively to assimilate different kinds of satellite data. It is found that, compared with the experiment without satellite data assimilation, the 3D-Var assimilation schemes lead to significant improvements on typhoon track prediction. Track errors reduce from approximately 25% at 24 h to approximately 30% at 48 h for 3D-Var assimilation experiments.

  19. NUMERICAL SIMULATION OF 3-D TURBULENT FLOWS IN A CUT-OFF VALVE AND ANALYSIS OF FLOW CHARACTERISTICS IN PIPE

    Institute of Scientific and Technical Information of China (English)

    He Zhi-guo; Mao Gen-hai; Yuan Xing-ming

    2003-01-01

    The 3-D turbulent flows in a valve pipe were described by the incompressible Reynolds-averaged Navier-Stokes equations with an RNG k-ε turbulence model. With the finite volume method and a body-fitted coordinate system, the discretised equations were solved by the SIMPLEST algorithm. The numerical result of a cut-off valve with curved inlet shows the flow characteristics and the main cause of energy loss when fluid flows through a valve. And then, the boundaries of valve were modified in order to reduce the energy loss. The computational results of modified valve show that the numerical value of turbulent kinetic energy is lower, and that the modified design of the 3-D valve boundaries is much better. The analysis of the result also shows that RNG k-ε turbulence model can successfully be used to predict the 3-D turbulent separated flows and the secondary flow inside valve pipes.

  20. High-throughput analysis of horse sperms' 3D swimming patterns using computational on-chip imaging.

    Science.gov (United States)

    Su, Ting-Wei; Choi, Inkyum; Feng, Jiawen; Huang, Kalvin; Ozcan, Aydogan

    2016-06-01

    Using a high-throughput optical tracking technique that is based on partially-coherent digital in-line holography, here we report a detailed analysis of the statistical behavior of horse sperms' three-dimensional (3D) swimming dynamics. This dual-color and dual-angle lensfree imaging platform enables us to track individual 3D trajectories of ∼1000 horse sperms at sub-micron level within a sample volume of ∼9μL at a frame rate of 143 frames per second (FPS) and collect thousands of sperm trajectories within a few hours for statistical analysis of their 3D dynamics. Using this high-throughput imaging platform, we recorded >17,000 horse sperm trajectories that can be grouped into six major categories: irregular, linear, planar, helical, ribbon, and hyperactivated, where the hyperactivated swimming patterns can be further divided into four sub-categories, namely hyper-progressive, hyper-planar, hyper-ribbon, and star-spin. The large spatio-temporal statistics that we collected with this 3D tracking platform revealed that irregular, planar, and ribbon trajectories are the dominant 3D swimming patterns observed in horse sperms, which altogether account for >97% of the trajectories that we imaged in plasma-free semen extender medium. Through our experiments we also found out that horse seminal plasma in general increases sperms' straightness in their 3D trajectories, enhancing the relative percentage of linear swimming patterns and suppressing planar swimming patterns, while barely affecting the overall percentage of ribbon patterns. PMID:26826909

  1. Automated Rock Detection and Shape Analysis from Mars Rover Imagery and 3D Point Cloud Data

    Institute of Scientific and Technical Information of China (English)

    Kaichang Di; Zongyu Yue; Zhaoqin Liu; Shuliang Wang

    2013-01-01

    A new object-oriented method has been developed for the extraction of Mars rocks from Mars rover data.It is based on a combination of Mars rover imagery and 3D point cloud data.First,Navcam or Pancam images taken by the Mars rovers are segmented into homogeneous objects with a mean-shift algorithm.Then,the objects in the segmented images are classified into small rock candidates,rock shadows,and large objects.Rock shadows and large objects are considered as the regions within which large rocks may exist.In these regions,large rock candidates are extracted through ground-plane fitting with the 3D point cloud data.Small and large rock candidates are combined and postprocessed to obtain the final rock extraction results.The shape properties of the rocks (angularity,circularity,width,height,and width-height ratio) have been calculated for subsequent geological studies.

  2. FRICTIONAL CONTACT MULTIPOLE-BEM AND 3-D ANALYSIS OF SCREWPAIRS

    Institute of Scientific and Technical Information of China (English)

    Chen Xiumin; Shen Guangxian; Liu Deyi

    2004-01-01

    The 3-D traction field in the pressure screw-pair of a 3 500 heavy and medium plate mill press down system is successfully calculated by applying the 3-D frictional contact multipole-BEM and the corresponding program that has been developed. The computing results show the medium diameter orientation is unreliable, especially under the interference of an outer force couple. Under such working conditions, the circumferential traction distribution on the screw teeth is extremely uneven, which is the main reason for the destruction and short life time of screw-pairs. When utilizing the same precision (the relative tolerance is 10×10-5),the mltipole-BEM uses almost the CPU time as used by the FEM,but the needed computer menory size is only one eighieth of that needed by the FEM(10 MB vs.800 MB).The multipole-BEM is well suited for computing large-scale engineering problems.

  3. 3D RECONSTRUCTION AND ANALYSIS OF THE FRAGMENTED GRAINS IN A COMPOSITE MATERIAL

    Directory of Open Access Journals (Sweden)

    Luc Gillibert

    2013-06-01

    Full Text Available X-ray microtomography from solid propellant allows studying the microstructure of fragmented grains in damaged samples. A new reconstruction algorithm of fragmented grains for 3D images is introduced. Based on a watershed transform of a morphological closing of the input image, the algorithm can be used  with different sets of markers. Two of them are compared. After the grain reconstruction, a multiscale segmentation  algorithm is used to extract each fragment of the damaged grains. This allows an original quantitative study of the  fragmentation of each grain in 3D. Experimental results on X-ray microtomographic images of a solid propellant fragmented under compression are presented and validated.

  4. 3D structural analysis of proteins using electrostatic surfaces based on image segmentation

    Science.gov (United States)

    Vlachakis, Dimitrios; Champeris Tsaniras, Spyridon; Tsiliki, Georgia; Megalooikonomou, Vasileios; Kossida, Sophia

    2016-01-01

    Herein, we present a novel strategy to analyse and characterize proteins using protein molecular electro-static surfaces. Our approach starts by calculating a series of distinct molecular surfaces for each protein that are subsequently flattened out, thus reducing 3D information noise. RGB images are appropriately scaled by means of standard image processing techniques whilst retaining the weight information of each protein’s molecular electrostatic surface. Then homogeneous areas in the protein surface are estimated based on unsupervised clustering of the 3D images, while performing similarity searches. This is a computationally fast approach, which efficiently highlights interesting structural areas among a group of proteins. Multiple protein electrostatic surfaces can be combined together and in conjunction with their processed images, they can provide the starting material for protein structural similarity and molecular docking experiments.

  5. 3D segmentation of lung CT data with graph-cuts: analysis of parameter sensitivities

    Science.gov (United States)

    Cha, Jung won; Dunlap, Neal; Wang, Brian; Amini, Amir

    2016-03-01

    Lung boundary image segmentation is important for many tasks including for example in development of radiation treatment plans for subjects with thoracic malignancies. In this paper, we describe a method and parameter settings for accurate 3D lung boundary segmentation based on graph-cuts from X-ray CT data1. Even though previously several researchers have used graph-cuts for image segmentation, to date, no systematic studies have been performed regarding the range of parameter that give accurate results. The energy function in the graph-cuts algorithm requires 3 suitable parameter settings: K, a large constant for assigning seed points, c, the similarity coefficient for n-links, and λ, the terminal coefficient for t-links. We analyzed the parameter sensitivity with four lung data sets from subjects with lung cancer using error metrics. Large values of K created artifacts on segmented images, and relatively much larger value of c than the value of λ influenced the balance between the boundary term and the data term in the energy function, leading to unacceptable segmentation results. For a range of parameter settings, we performed 3D image segmentation, and in each case compared the results with the expert-delineated lung boundaries. We used simple 6-neighborhood systems for n-link in 3D. The 3D image segmentation took 10 minutes for a 512x512x118 ~ 512x512x190 lung CT image volume. Our results indicate that the graph-cuts algorithm was more sensitive to the K and λ parameter settings than to the C parameter and furthermore that amongst the range of parameters tested, K=5 and λ=0.5 yielded good results.

  6. A Multimodal Discourse Analysis of the First Movie Poster of Titanic (3D)

    Institute of Scientific and Technical Information of China (English)

    鞠彤

    2013-01-01

    Movie posters are designed to publicize the movies and boost the bill-office receipts. To read a movie poster is to decode a multimodal discourse which contains a variety of semiotic factors such as image, word, and color. The first movie poster of Titanic (3D) aims to find out how images as social semi-otic work together with words and to improve readers’multiliteracy.

  7. Micromechanical analysis of nanocomposites using 3D voxel based material model

    DEFF Research Database (Denmark)

    Mishnaevsky, Leon

    2012-01-01

    A computational study on the effect of nanocomposite structures on the elastic properties is carried out with the use of the 3D voxel based model of materials and the combined Voigt–Reuss method. A hierarchical voxel based model of a material reinforced by an array of exfoliated and intercalated ...... of glass fibers in hybrid (hierarchical) composites, using the micromechanical voxel-based model of nanocomposites, it was observed that the nanoreinforcement in the matrix leads to slightly lower fiber failure probability....

  8. A fully automatic 3-D analysis tool for expansion chamber mufflers

    OpenAIRE

    Srinivasan, R.; Munjal, ML

    1998-01-01

    The matrix condensation technique in conjunction with the substructuring principle has been previously used to model complex commercial automotive mufflers. Though complete 3-D finite element modelling is partially eliminated, it still requires the nodal-coordinate data and connectivity data of the elements forming the segment of each substructure. It also demands the connectivity of the degrees of freedom left after matrix condensation. Thus, the data preparation phase is tedious and cannot ...

  9. A 3D tomographic EBSD analysis of a CVD diamond thin film

    Directory of Open Access Journals (Sweden)

    Tao Liu, Dierk Raabe and Stefan Zaefferer

    2008-01-01

    Full Text Available We have studied the nucleation and growth processes in a chemical vapor deposition (CVD diamond film using a tomographic electron backscattering diffraction method (3D EBSD. The approach is based on the combination of a focused ion beam (FIB unit for serial sectioning in conjunction with high-resolution EBSD. Individual diamond grains were investigated in 3-dimensions particularly with regard to the role of twinning.

  10. A 3D multilevel model of damage and strength of wood: Analysis of microstructural effects

    DEFF Research Database (Denmark)

    Qing, Hai; Mishnaevsky, Leon

    2011-01-01

    A 3D hierarchical computational model of damage and strength of wood is developed. The model takes into account the four scale microstructures of wood, including the microfibril reinforced structure at nanoscale, multilayered cell walls at microscale, hexagon-shape-tube cellular structure...... arrangements and cellulose strength distributions on the tensile strength of wood is studied numerically. Good agreement of the theoretical results with experimental data has been obtained....

  11. 3D modeling design and engineering analysis of automotive suspension beam

    Directory of Open Access Journals (Sweden)

    Ju Zhi Lan

    2016-01-01

    Full Text Available Automotive suspension is an important device for transmission and torque. The main parameters and dimensions of 40 tons of heavy duty truck spring suspension system are designed in the paper. According to the data, the 3D modeling and virtual assembly of the leaf spring suspension are carried out by using parametric design. Structural stress of spring suspension is analyzed which can provide a guide and basis for the design of the leaf spring suspension.

  12. 3D edge transport analysis of ITER start-up configuration for limiter power load assessment

    Science.gov (United States)

    Kobayashi, M.; Feng, Y.; Loarte, A.; Federici, G.; Strohmayer, G.; Shimada, M.; Sardei, F.; Reiter, D.; Sugihara, M.

    2007-02-01

    The edge transport properties of the toroidally discrete limiter configuration in the ITER start-up phase has been analysed, using the 3D edge transport code, EMC3-EIRENE. Because of the finite magnetic shear in the edge, the interaction of the limiters with flux surfaces of different q-values introduces a complex 3D pattern in the connection length (LC) profiles, where long and short flux tubes co-exist in the scrape-off layer. The severity of problems associated with very long flux tubes in the edge, which could bring a large amount of energy (proportional to the square root of LC) and cause a hot spot on the limiter, was mitigated and no significant localized power load was found. This can be justified as follows. (i) For long flux tubes, the perpendicular energy transport time becomes shorter than the parallel energy transport time, resulting in no net energy input to the flux tube. (ii) Perpendicular transport was found to be very effective to smear out the difference in the parallel energy flux conducted by the various flux tubes, if they interact within a perpendicular transport scale, about a few cm, which is usually the case in high plasma current ITER start-up configuration. These two effects significantly reduce the dependence of energy deposition on LC. At the high plasma current (e.g. 6.5 MA), the peak power load is found to be close to the engineering limit, especially for lowest perpendicular transport coefficients and the highest input power. Comparing the results of the 3D modelling with a radial exponential decay model, it was found that by neglecting the 3D geometrical effects, the simple model overestimates the peak power load by ~30% for corresponding input power and radial decay of energy flux.

  13. ERROR ANALYSIS OF 3D DETECTING SYSTEM BASED ON WHOLE-FIELD PARALLEL CONFOCAL MICROSCOPE

    Institute of Scientific and Technical Information of China (English)

    Wang Yonghong; Yu Xiaofen

    2005-01-01

    Compared with the traditional scanning confocal microscopy, the effect of various factors on characteristic in multi-beam parallel confocal system is discussed, the error factors in multi-beam parallel confocal system are analyzed. The factors influencing the characteristics of the multi-beam parallel confocal system are discussed. The construction and working principle of the non-scanning 3D detecting system is introduced, and some experiment results prove the effect of various factors on the detecting system.

  14. Quality Analysis on 3d Buidling Models Reconstructed from Uav Imagery

    Science.gov (United States)

    Jarzabek-Rychard, M.; Karpina, M.

    2016-06-01

    Recent developments in UAV technology and structure from motion techniques have effected that UAVs are becoming standard platforms for 3D data collection. Because of their flexibility and ability to reach inaccessible urban parts, drones appear as optimal solution for urban applications. Building reconstruction from the data collected with UAV has the important potential to reduce labour cost for fast update of already reconstructed 3D cities. However, especially for updating of existing scenes derived from different sensors (e.g. airborne laser scanning), a proper quality assessment is necessary. The objective of this paper is thus to evaluate the potential of UAV imagery as an information source for automatic 3D building modeling at LOD2. The investigation process is conducted threefold: (1) comparing generated SfM point cloud to ALS data; (2) computing internal consistency measures of the reconstruction process; (3) analysing the deviation of Check Points identified on building roofs and measured with a tacheometer. In order to gain deep insight in the modeling performance, various quality indicators are computed and analysed. The assessment performed according to the ground truth shows that the building models acquired with UAV-photogrammetry have the accuracy of less than 18 cm for the plannimetric position and about 15 cm for the height component.

  15. 3D stereoscopic analysis of a Coronal Mass Ejection and comparison with UV spectroscopic data

    CERN Document Server

    Susino, Roberto; Dolei, Sergio

    2014-01-01

    A three-dimensional (3D) reconstruction of the 2007, May 20 partial-halo Coronal Mass Ejection (CME) has been made using STEREO/EUVI and STEREO/COR1 coronagraphic images. The trajectory and kinematics of the erupting filament have been derived from EUVI image pairs with the "tie-pointing" triangulation technique, while the polarization ratio technique has been applied to COR1 data to determine the average position and depth of the CME front along the line of sight. These 3D geometrical information have been combined for the first time with spectroscopic measurements of the OVI $\\lambda\\lambda$1031.91, 1037.61 \\AA\\ line profiles made with the Ultraviolet Coronagraph Spectrometer (UVCS) on board SOHO. Comparison between the prominence trajectory extrapolated at the altitude of UVCS observations and the core transit time measured from UVCS data made possible a firm identification of the CME core observed in white light and UV with the prominence plasma expelled during the CME. Results on the 3D structure of the ...

  16. 3D Analysis of Remote-Sensed Heliospheric Data for Space Weather Forecasting

    Science.gov (United States)

    Yu, H. S.; Jackson, B. V.; Hick, P. P.; Buffington, A.; Bisi, M. M.; Odstrcil, D.; Hong, S.; Kim, J.; Yi, J.; Tokumaru, M.; Gonzalez-Esparza, A.

    2015-12-01

    The University of California, San Diego (UCSD) time-dependent iterative kinematic reconstruction technique has been used and expanded upon for over two decades. It currently provides some of the most accurate predictions and three-dimensional (3D) analyses of heliospheric solar-wind parameters now available using interplanetary scintillation (IPS) data. The parameters provided include reconstructions of velocity, density, and magnetic fields. Precise time-dependent results are obtained at any solar distance in the inner heliosphere using current Solar-Terrestrial Environment Laboratory (STELab), Nagoya University, Japan IPS data sets, but the reconstruction technique can also incorporate data from other IPS systems from around the world. With access using world IPS data systems, not only can predictions using the reconstruction technique be made without observation dead times due to poor longitude coverage or system outages, but the program can itself be used to standardize observations of IPS. Additionally, these analyses are now being exploited as inner-boundary values to drive an ENLIL 3D-MHD heliospheric model in real time. A major potential of this is that it will use the more realistic physics of 3D-MHD modeling to provide an automatic forecast of CMEs and corotating structures up to several days in advance of the event/features arriving at Earth, with or without involving coronagraph imagery or the necessity of magnetic fields being used to provide the background solar wind speeds.

  17. Design,Synthesis and 3D-QSAR Study of 2-[N′-(2-Aryloxyethyl)piperazinomethyl]-benzoxazole Series as α1-Adrenoceptor Antagonists%芳氧烷基哌嗪苯并(噁)唑类α1-受体拮抗剂的设计、合成及其3D-QSAR研究

    Institute of Scientific and Technical Information of China (English)

    吴斌; 李敏勇; 江振洲; 夏霖

    2004-01-01

    结合α1-受体拮抗剂的构效关系和我们应用计算机辅助药物设计方法所构建的药效团模型,设计合成了17个1-(5-甲基-2-苯并噁唑甲基)-4(2-取代芳氧乙基)哌嗪类化合物,其结构均经1H NMR,IR及MS(HRMS)确证.初步生物活性测试表明,所合成的目标化合物多数具有较好的α1-受体拮抗活性.3D-QSAR研究为该类化合物的结构改造提供了理论依据.

  18. Segment-interaction in sprint start: Analysis of 3D angular velocity and kinetic energy in elite sprinters.

    Science.gov (United States)

    Slawinski, J; Bonnefoy, A; Ontanon, G; Leveque, J M; Miller, C; Riquet, A; Chèze, L; Dumas, R

    2010-05-28

    The aim of the present study was to measure during a sprint start the joint angular velocity and the kinetic energy of the different segments in elite sprinters. This was performed using a 3D kinematic analysis of the whole body. Eight elite sprinters (10.30+/-0.14s 100 m time), equipped with 63 passive reflective markers, realised four maximal 10 m sprints start on an indoor track. An opto-electronic Motion Analysis system consisting of 12 digital cameras (250 Hz) was used to collect the 3D marker trajectories. During the pushing phase on the blocks, the 3D angular velocity vector and its norm were calculated for each joint. The kinetic energy of 16 segments of the lower and upper limbs and of the total body was calculated. The 3D kinematic analysis of the whole body demonstrated that joints such as shoulders, thoracic or hips did not reach their maximal angular velocity with a movement of flexion-extension, but with a combination of flexion-extension, abduction-adduction and internal-external rotation. The maximal kinetic energy of the total body was reached before clearing block (respectively, 537+/-59.3 J vs. 514.9+/-66.0 J; p< or =0.01). These results suggested that a better synchronization between the upper and lower limbs could increase the efficiency of pushing phase on the blocks. Besides, to understand low interindividual variances in the sprint start performance in elite athletes, a 3D complete body kinematic analysis shall be used. PMID:20226465

  19. 3D galaxy clustering with future wide-field surveys: Advantages of a spherical Fourier-Bessel analysis

    Science.gov (United States)

    Lanusse, F.; Rassat, A.; Starck, J.-L.

    2015-06-01

    Context. Upcoming spectroscopic galaxy surveys are extremely promising to help in addressing the major challenges of cosmology, in particular in understanding the nature of the dark universe. The strength of these surveys, naturally described in spherical geometry, comes from their unprecedented depth and width, but an optimal extraction of their three-dimensional information is of utmost importance to best constrain the properties of the dark universe. Aims: Although there is theoretical motivation and novel tools to explore these surveys using the 3D spherical Fourier-Bessel (SFB) power spectrum of galaxy number counts Cℓ(k,k'), most survey optimisations and forecasts are based on the tomographic spherical harmonics power spectrum C(ij)_ℓ. The goal of this paper is to perform a new investigation of the information that can be extracted from these two analyses in the context of planned stage IV wide-field galaxy surveys. Methods: We compared tomographic and 3D SFB techniques by comparing the forecast cosmological parameter constraints obtained from a Fisher analysis. The comparison was made possible by careful and coherent treatment of non-linear scales in the two analyses, which makes this study the first to compare 3D SFB and tomographic constraints on an equal footing. Nuisance parameters related to a scale- and redshift-dependent galaxy bias were also included in the computation of the 3D SFB and tomographic power spectra for the first time. Results: Tomographic and 3D SFB methods can recover similar constraints in the absence of systematics. This requires choosing an optimal number of redshift bins for the tomographic analysis, which we computed to be N = 26 for zmed ≃ 0.4, N = 30 for zmed ≃ 1.0, and N = 42 for zmed ≃ 1.7. When marginalising over nuisance parameters related to the galaxy bias, the forecast 3D SFB constraints are less affected by this source of systematics than the tomographic constraints. In addition, the rate of increase of the

  20. Equilibrium equations for nonlinear buckling analysis of drill-strings in 3D curved well-bores

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    With the development of drilling technology, the oil/gas well has evolved from its early vertical straight form to the inclined, horizontal, plane curved, or even 3D curved well-bore. Understanding of the buck- ling behavior of a drill-string in a well-bore is crucial for the success of a drilling operation. Therefore, equilibrium equations for analyzing the buckling behavior of a drill-string in a 3D curved well-bore are required. Based on Love’s equilibrium equations for a curved and twisted rod in space, a set of equi- librium equations for the nonlinear buckling analysis of a drill-string in a 3D curved well-bore are de- rived by introducing a radial constraint of the well-bore. The proposed formulae can account for the well curvature and tortuosity. Thus, it can be used to analyze the buckling behaviors of a drill-string constrained in a well-bore and subjected to axial compression, torsion at its upper end, and gravity simultaneously. It is worth noting that the existing equations in the literature for a drill-string in a straight and plane curved well-bore with a constant curvature are a special case of the proposed model. Thus, the present model can provide a theoretical basis for the nonlinear buckling analysis of a drill-string constrained in a 3D curved well-bore.

  1. Equilibrium equations for nonlinear buckling analysis of drill-strings in 3D curved well-bores

    Institute of Scientific and Technical Information of China (English)

    TAN MeiLan; GAN LiFei

    2009-01-01

    With the development of drilling technology, the oil/gas well has evolved from its early vertical straight form to the inclined, horizontal, plane curved, or even 3D curved well-bore. Understanding of the buck-ling behavior of a drill-string in a well-bore is crucial for the success of a drilling operation. Therefore, equilibrium equations for analyzing the buckling behavior of a drill-string in a 3D curved well-bore are required. Based on Love's equilibrium equations for a curved and twisted rod in space, s set of equi-librium equations for the nonlinear buckling analysis of a drill-string in a 3D curved well-bore are de-rived by introducing a radial constraint of the well-bore. The proposed formulae can account for the well curvature and tortuosity. Thus, it can be used to analyze the buckling behaviors of a drill-string constrained in a well-bore and subjected to axial compression, torsion at its upper end, and gravity simultaneously. It is worth noting that the existing equations in the literature for a drill-string in a straight and plane curved well-bore with a constant curvature are a special case of the proposed model. Thus, the present model can provide s theoretical basis for the nonlinear buckling analysis of a drill-string constrained in a 3D curved well-bore.

  2. Pipe3D, a pipeline to analyse integral field spectroscopy data: II. Analysis sequence and CALIFA dataproducts

    CERN Document Server

    Sánchez, S F; Sánchez-Blázquez, P; García-Benito, R; Ibarra-Mede, H J; González, J J; Rosales-Ortega, F F; Sánchez-Menguiano, L; Ascasibar, Y; Bitsakis, T; Law, D; Cano-Díaz, M; López-Cobá, C; Marino, R A; de Paz, A Gil; López-Sánchez, A R; Barrera-Ballesteros, J; Galbany, L; Mast, D; Abril-Melgarejo, V; Roman-Lopes, A

    2016-01-01

    We present Pipe3D, an analysis pipeline based on the FIT3D fitting tool, devel- oped to explore the properties of the stellar populations and ionized gas of Integral Field Spectroscopy data. Pipe3D was created to provide with coherent, simple to distribute, and comparable dataproducts, independently of the origin of the data, focused on the data of the most recent IFU surveys (e.g., CALIFA, MaNGA, and SAMI), and the last generation IFS instruments (e.g., MUSE). Along this article we describe the different steps involved in the analysis of the data, illustrating them by showing the dataproducts derived for NGC 2916, observed by CALIFA and P-MaNGA. As a practical use of the pipeline we present the complete set of dataproducts derived for the 200 datacubes that comprises the V500 setup of the CALIFA Data Release 2 (DR2), making them freely available through the network (ftp://ftp.caha.es/CALIFA/dataproducts/DR2/Pipe3D). Finally, we explore the hypothesis that the properties of the stellar populations and ionized...

  3. Aging effect on successful reactive-recovery from unexpected slips: a 3D lower extremity joint moment analysis

    OpenAIRE

    Liu, Jian

    2004-01-01

    The objective of the proposed study was to perform three-dimensional (3D) inverse dynamics analysis to determine lower extremity (ankle, knee and hip) joint moments on previously collected slip perturbation experimental data. In addition, the aging effect on the joint moment generation in both normal walking and reactive-recovery conditions was examined. Dataset collected during previous slip and fall experiments, which were conducted in a typical gait analysis setting, were analyzed in cu...

  4. Using the RELAP5-3D advanced systems analysis code with commercial and advanced CFD software

    International Nuclear Information System (INIS)

    The Idaho National Engineering and Environmental Laboratory (INEEL), in conjunction with Fluent Corporation, has developed a new analysis tool by coupling the Fluent computational fluid dynamics (CFD) code to the RELAP5-3D/ATHENA advanced thermal-hydraulic analysis code. This tool enables researchers to perform detailed, three-dimensional analyses using Fluent's CFD capability while the boundary conditions required by the Fluent calculation are provided by the balance-of-system model created using RELAP5-3D/ATHENA. Both steady-state and transient calculations can be performed using many working fluids and also point to three-dimensional neutronics. The Fluent/RELAP5-3D coupled code is intended as a state-of-the-art tool to study the behavior of systems with single-phase working fluids, such as advanced gas-cooled reactors. For systems with two-phase working fluids, particularly during loss-of-coolant accident (LOCA) scenarios where a multitude of flow regimes, heat transfer regimes, and phenomena are present, the Fluent-RELAP5-3D coupling will have less general applicability since Fluent's capabilities to analyze global two-phase problems are limited. Consequently, for two-phase advanced reactor analysis, INEEL plans to employ not only the Fluent-RELAP5-3D coupling, but also to make use of state-of-the-art experimental CFD tools such as CFDLib (available from the Los Alamos National Laboratory). A general description of the techniques used to couple the codes is given. A summary of the process used to checkout the coupled configuration is given. A demonstration calculation is presented. Finally, future tasks and plans are outlined. (author)

  5. Transcriptomic analysis and 3D bioengineering of astrocytes indicate ROCK inhibition produces cytotrophic astrogliosis

    Directory of Open Access Journals (Sweden)

    Ross D O'Shea

    2015-02-01

    Full Text Available Astrocytes provide trophic, structural and metabolic support to neurons, and are considered genuine targets in regenerative neurobiology, as their phenotype arbitrates brain integrity during injury. Inhibitors of Rho kinase (ROCK cause stellation of cultured 2D astrocytes, increased L-glutamate transport, augmented G-actin, and elevated expression of BDNF and anti-oxidant genes. Here we further explored the signposts of a cytotrophic, healthy phenotype by data-mining of our astrocytic transcriptome in the presence of Fasudil. Gene expression profiles of motor and autophagic cellular cascades and inflammatory / angiogenic responses were all inhibited, favouring adoption of an anti-migratory phenotype. Like ROCK inhibition, tissue engineered bioscaffolds can influence the extracellular matrix. We built upon our evidence that astrocytes maintained on 3D poly-Ɛ-caprolactone (PCL electrospun scaffolds adopt a cytotrophic phenotype similar to that produced by Fasudil. Using these procedures, employing mature 3D cultured astrocytes, Fasudil (100 µM or Y27632 (30 µM added for the last 72 h of culture altered arborization, which featured numerous additional minor processes as shown by GFAP and AHNAK immunolabelling. Both ROCK inhibitors decreased F-actin, but increased G-actin labelling, indicative of disassembly of actin stress fibres. ROCK inhibitors provide additional beneficial effects for bioengineered 3D astrocytes, including enlargement of the overall arbour. Potentially, the combined strategy of bio-compatible scaffolds with ROCK inhibition offers unique advantages for the management of glial scarring. Overall these data emphasize that manipulation of the astrocyte phenotype to achieve a healthy biology offers new hope for the management of inflammation in neuropathologies.

  6. Fatigue of multiscale composites with secondary nanoplatelet reinforcement: 3D computational analysis

    DEFF Research Database (Denmark)

    Dai, Gaoming; Mishnaevsky, Leon, Jr.

    2014-01-01

    3D numerical simulations of fatigue damage of multiscale fiber reinforced polymer composites with secondary nanoclay reinforcement are carried out. Macro–micro FE models of the multiscale composites are generated automatically using Python based software. The effect of the nanoclay reinforcement...... (localized in the fiber/matrix interface (fiber sizing) and distributed throughout the matrix) on the crack path, damage mechanisms and fatigue behavior is investigated in numerical experiments. It was observed that the composites with secondary nanoreinforcement localized in the fiber sizing ensure higher...

  7. 3D analysis of functionally graded material plates with complex shapes and various holes

    Institute of Scientific and Technical Information of China (English)

    Zhi-yuan CAO; Shou-gao TANG; Guo-hua CHENG

    2009-01-01

    In this paper, the basic formulae for the semi-analytical graded FEM on FGM members are derived. Since FGM parameters vary along three space coordinates, the parameters can be integrated in mechanical equations. Therefore with the parameters of a given FGM plate, problems of FGM plate under various conditions can be solved. The approach uses 1D discretization to obtain 3D solutions, which is proven to be an effective numerical method for the mechanical analyses of FGM structures. Examples of FGM plates with complex shapes and various holes are presented.

  8. 3-D Viscous Flow Analysis of a Mixed Flow Pump Impeller

    OpenAIRE

    Steven M. Miner

    2001-01-01

    This paper presents the results of a study using a coarse grid to analyze the flow in the impeller of a mixed flow pump. A commercial computational fluid dynamics code (FLOTRAN) is used to solve the 3-D Reynolds Averaged Navier Stokes equations in a rotating cylindrical coordinate system. The standard k-ε turbulence model is used. The mesh for this study uses 26,000 nodes and the model is run on a SPARCstation 20. This is in contrast to typical analyses using in excess of 100,000 nodes that a...

  9. 3-D Viscous Flow Analysis of an Axial Flow Pump Impeller

    OpenAIRE

    Steven M. Miner

    1997-01-01

    A commercial CFD code is used to compute the flow field within the first stage impeller of a two stage axial flow pump. The code solves the 3-D Reynolds Averaged Navier Stokes equations in a rotating cylindrical coordinate system using a standard k−ε turbulence model. Stage design parameters are, rotational speed 870 rpm, flow coefficient φ=0.12, head coefficient ψ=0.06, and specific speed 2.86 (8070 US). Results from the study include relative and absolute velocities, flow angles, and static...

  10. 3D modelling and recognition

    OpenAIRE

    Rodrigues, Marcos; Robinson, Alan; Alboul, Lyuba; Brink, Willie

    2006-01-01

    3D face recognition is an open field. In this paper we present a method for 3D facial recognition based on Principal Components Analysis. The method uses a relatively large number of facial measurements and ratios and yields reliable recognition. We also highlight our approach to sensor development for fast 3D model acquisition and automatic facial feature extraction.

  11. Photogrammetric 3d Acquisition and Analysis of Medicamentous Induced Pilomotor Reflex ("goose Bumps")

    Science.gov (United States)

    Schneider, D.; Hecht, A.

    2016-06-01

    In a current study at the University Hospital Dresden, Department of Neurology, the autonomous function of nerve fibres of the human skin is investigated. For this purpose, a specific medicament is applied on a small area of the skin of a test person which results in a local reaction (goose bumps). Based on the extent of the area, where the stimulation of the nerve fibres is visible, it can be concluded how the nerve function of the skin works. The aim of the investigation described in the paper is to generate 3D data of these goose bumps. Therefore, the paper analyses and compares different photogrammetric surface measurement techniques in regard to their suitability for the 3D acquisition of silicone imprints of the human skin. Furthermore, an appropriate processing procedure for analysing the recorded point cloud data is developed and presented. It was experimentally proven that by using (low-cost) photogrammetric techniques medicamentous induced goose bumps can be acquired in three dimensions and can be analysed almost fully automatically from the perspective of medical research questions. The relative accuracy was determined with 1% (RMSE) of the area resp. the volume of an individual goose bump.

  12. ALE3D Model Predictions and Experimental Analysis of the Cookoff Response of Comp B*

    Energy Technology Data Exchange (ETDEWEB)

    Maienschein, J L; McClelland, M A; Wardell, J F; Reaugh, J E; Nichols, A L; Tran, T D

    2003-11-24

    ALE3D simulations are presented for the thermal explosion of Comp B (RDX,TNT) in a Scaled Thermal Explosion Experiment (STEX). Candidate models and numerical strategies are being tested using the ALE3D code which simulates the coupled thermal, mechanical, and chemical behavior during heating, ignition, and explosion. The mechanical behavior of the solid constituents is represented by a Steinberg-Guinan model while polynomial and gamma-law expressions are used for the equation of state of the solid and gas species, respectively. A gamma-law model is employed for the air in gaps, and a mixed material model is used for the interface between air and explosive. A three-step chemical kinetics model is used for each of the RDX and TNT reaction sequences during the heating and ignition phases, and a pressure-dependent deflagration model is employed during the rapid expansion. Parameters for the three-step kinetics model are specified using measurements of the One-Dimensional-Time-to-Explosion (ODTX), while measurements for burn rate are employed to determine parameters in the burn front model. We compare model predictions to measurements for temperature fields, ignition temperature, and tube wall strain during the heating, ignition, and explosive phases.

  13. Heart wall motion analysis by dynamic 3D strain rate imaging from tissue Doppler echocardiography

    Science.gov (United States)

    Hastenteufel, Mark; Wolf, Ivo; de Simone, Raffaele; Mottl-Link, Sibylle; Meinzer, Hans-Peter

    2002-04-01

    The knowledge about the complex three-dimensional (3D) heart wall motion pattern, particular in the left ventricle, provides valuable information about potential malfunctions, e.g., myocardial ischemia. Nowadays, echocardiography (cardiac ultrasound) is the predominant technique for evaluation of cardiac function. Beside morphology, tissue velocities can be obtained by Doppler techniques (tissue Doppler imaging, TDI). Strain rate imaging (SRI) is a new technique to diagnose heart vitality. It provides information about the contraction ability of the myocardium. Two-dimensional color Doppler echocardiography is still the most important clinical method for estimation of morphology and function. Two-dimensional methods leads to a lack of information due to the three-dimensional overall nature of the heart movement. Due to this complex three-dimensional motion pattern of the heart, the knowledge about velocity and strain rate distribution over the whole ventricle can provide more valuable diagnostic information about motion disorders. For the assessment of intracardiac blood flow three-dimensional color Doppler has already shown its clinical utility. We have developed methods to produce strain rate images by means of 3D tissue Doppler echocardiography. The tissue Doppler and strain rate images can be visualized and quantified by different methods. The methods are integrated into an interactively usable software environment, making them available in clinical everyday life. Our software provides the physician with a valuable tool for diagnosis of heart wall motion.

  14. 3D Design, Contruction, and Field Analysis of CIS Main Dipole Magnets

    Science.gov (United States)

    Berg, G. P. A.; Fox, W.; Friesel, D. L.; Rinckel, T.

    1997-05-01

    The lattice for CIS ( Cooler Injection Synchroton ) requires four laminated 90^circ main dipole magnets with bending radius ρ = 1.273 m, EFL = 2 m, and an edge angle of 12^circ. Optimum Cooler injection and injection in the planned 15 GeV LISS ring requires operation up to about 1.75 T. Initial operation of 1 Hz, with later upgrade to 5 Hz is planned. We will present 2D and 3D field calculations used to optimize the shape of laminations and endpacks of the magnet. Endpacks are designed to determine edge angle and to compensate hexapole components, in particular above 1.4 T where saturation becomes significant. The large dipole curvature required a new type of dipole construction. Each magnet consists of wedge shaped blocks fabricated from stamped lamination of cold rolled low carbon iron. B-stage (dry) epopy was used for bonding and insulation. The end blocks are machined to include the calculated 3D shape of the endpacks. All four magnets were mapped in the field range from 0.3 T - 1.8 T. Comparison of calculations and data in terms of B(I) curves, EFL, edge angle, and hexapole component as function of field excitation will be presented. The constructed magnets are well within expected specifications.

  15. 3D NLTE analysis of the most iron-deficient star, SMSS0313-6708

    CERN Document Server

    Nordlander, Thomas; Lind, Karin; Asplund, Martin; Barklem, Paul S; Casey, Andy R; Collet, Remo; Leenaarts, Jorrit

    2016-01-01

    Models of star formation in the early universe depend on the details of accretion, fragmentation and radiative feedback. Different simulations predict different initial mass functions of the first stars, ranging from predominantly low mass (0.1-10 Msol), to massive (10-100 Msol), or even supermassive (100-1000 Msol). The mass distribution of the first stars should lead to unique chemical imprints on the low-mass second and later generation metal-poor stars still in existence. The chemical composition of SMSS0313-6708, which has the lowest abundances of Ca and Fe of any star known, indicates it was enriched by a single massive supernova. However, even weak spectral lines may be affected by strong 3D and NLTE effects in metal-poor stars. If these effects are ignored or treated incorrectly, errors in the inferred abundances may significantly bias the inferred properties of the polluting supernovae. We redetermine the chemical composition of SMSS0313-6708 using 3D NLTE radiative transfer to obtain accurate abunda...

  16. 3D Finite Element Analysis of Spider Non-isothermal Forging Process

    Science.gov (United States)

    Niu, Ling; Wei, Wei; Wei, Kun Xia; Alexandrov, Igor V.; Hu, Jing

    2016-06-01

    The differences of effective stress, effective strain, velocity field, and the load-time curves between the spider isothermal and non-isothermal forging processes are investigated by making full use of 3D FEA, and verified by the production experiment of spider forging. Effective stress is mainly concentrated on the pin, and becomes lower closer to the front of the pin. The maximum effective strain in the non-isothermal forging is lower than that in the isothermal. The great majority of strain in the non-isothermal forging process is 1.76, which is larger than the strain of 1.31 in the isothermal forging. The maximum load required in the isothermal forging is higher than that in the non-isothermal. The maximum experimental load and deformation temperature in the spider production are in good agreement with those in the non-isothermal FEA. The results indicate that the non-isothermal 3D FEA results can guide the design of the spider forging process.

  17. Analysis of thin baked-on silicone layers by FTIR and 3D-Laser Scanning Microscopy.

    Science.gov (United States)

    Funke, Stefanie; Matilainen, Julia; Nalenz, Heiko; Bechtold-Peters, Karoline; Mahler, Hanns-Christian; Friess, Wolfgang

    2015-10-01

    Pre-filled syringes (PFS) and auto-injection devices with cartridges are increasingly used for parenteral administration. To assure functionality, silicone oil is applied to the inner surface of the glass barrel. Silicone oil migration into the product can be minimized by applying a thin but sufficient layer of silicone oil emulsion followed by thermal bake-on versus spraying-on silicone oil. Silicone layers thicker than 100nm resulting from regular spray-on siliconization can be characterized using interferometric profilometers. However, the analysis of thin silicone layers generated by bake-on siliconization is more challenging. In this paper, we have evaluated Fourier transform infrared (FTIR) spectroscopy after solvent extraction and a new 3D-Laser Scanning Microscopy (3D-LSM) to overcome this challenge. A multi-step solvent extraction and subsequent FTIR spectroscopy enabled to quantify baked-on silicone levels as low as 21-325μg per 5mL cartridge. 3D-LSM was successfully established to visualize and measure baked-on silicone layers as thin as 10nm. 3D-LSM was additionally used to analyze the silicone oil distribution within cartridges at such low levels. Both methods provided new, highly valuable insights to characterize the siliconization after processing, in order to achieve functionality.

  18. 2D fluid model analysis for the effect of 3D gas flow on a capacitively coupled plasma deposition reactor

    Science.gov (United States)

    Kim, Ho Jun; Lee, Hae June

    2016-06-01

    The wide applicability of capacitively coupled plasma (CCP) deposition has increased the interest in developing comprehensive numerical models, but CCP imposes a tremendous computational cost when conducting a transient analysis in a three-dimensional (3D) model which reflects the real geometry of reactors. In particular, the detailed flow features of reactive gases induced by 3D geometric effects need to be considered for the precise calculation of radical distribution of reactive species. Thus, an alternative inclusive method for the numerical simulation of CCP deposition is proposed to simulate a two-dimensional (2D) CCP model based on the 3D gas flow results by simulating flow, temperature, and species fields in a 3D space at first without calculating the plasma chemistry. A numerical study of a cylindrical showerhead-electrode CCP reactor was conducted for particular cases of SiH4/NH3/N2/He gas mixture to deposit a hydrogenated silicon nitride (SiN x H y ) film. The proposed methodology produces numerical results for a 300 mm wafer deposition reactor which agree very well with the deposition rate profile measured experimentally along the wafer radius.

  19. Principal component analysis in construction of 3D human knee joint models using a statistical shape model method.

    Science.gov (United States)

    Tsai, Tsung-Yuan; Li, Jing-Sheng; Wang, Shaobai; Li, Pingyue; Kwon, Young-Min; Li, Guoan

    2015-01-01

    The statistical shape model (SSM) method that uses 2D images of the knee joint to predict the three-dimensional (3D) joint surface model has been reported in the literature. In this study, we constructed a SSM database using 152 human computed tomography (CT) knee joint models, including the femur, tibia and patella and analysed the characteristics of each principal component of the SSM. The surface models of two in vivo knees were predicted using the SSM and their 2D bi-plane fluoroscopic images. The predicted models were compared to their CT joint models. The differences between the predicted 3D knee joint surfaces and the CT image-based surfaces were 0.30 ± 0.81 mm, 0.34 ± 0.79 mm and 0.36 ± 0.59 mm for the femur, tibia and patella, respectively (average ± standard deviation). The computational time for each bone of the knee joint was within 30 s using a personal computer. The analysis of this study indicated that the SSM method could be a useful tool to construct 3D surface models of the knee with sub-millimeter accuracy in real time. Thus, it may have a broad application in computer-assisted knee surgeries that require 3D surface models of the knee.

  20. Analysis of Approximations and Aperture Distortion for 3D Migration of Bistatic Radar Data with the Two-Step Approach

    Science.gov (United States)

    Zanzi, Luigi; Lualdi, Maurizio

    2010-12-01

    The two-step approach is a fast algorithm for 3D migration originally introduced to process zero-offset seismic data. Its application to monostatic GPR (Ground Penetrating Radar) data is straightforward. A direct extension of the algorithm for the application to bistatic radar data is possible provided that the TX-RX azimuth is constant. As for the zero-offset case, the two-step operator is exactly equivalent to the one-step 3D operator for a constant velocity medium and is an approximation of the one-step 3D operator for a medium where the velocity varies vertically. Two methods are explored for handling a heterogeneous medium; both are suitable for the application of the two-step approach, and they are compared in terms of accuracy of the final 3D operator. The aperture of the two-step operator is discussed, and a solution is proposed to optimize its shape. The analysis is of interest for any NDT application where the medium is expected to be heterogeneous, or where the antenna is not in direct contact with the medium (e.g., NDT of artworks, humanitarian demining, radar with air-launched antennas).

  1. Analysis of Approximations and Aperture Distortion for 3D Migration of Bistatic Radar Data with the Two-Step Approach

    Directory of Open Access Journals (Sweden)

    Luigi Zanzi

    2010-01-01

    Full Text Available The two-step approach is a fast algorithm for 3D migration originally introduced to process zero-offset seismic data. Its application to monostatic GPR (Ground Penetrating Radar data is straightforward. A direct extension of the algorithm for the application to bistatic radar data is possible provided that the TX-RX azimuth is constant. As for the zero-offset case, the two-step operator is exactly equivalent to the one-step 3D operator for a constant velocity medium and is an approximation of the one-step 3D operator for a medium where the velocity varies vertically. Two methods are explored for handling a heterogeneous medium; both are suitable for the application of the two-step approach, and they are compared in terms of accuracy of the final 3D operator. The aperture of the two-step operator is discussed, and a solution is proposed to optimize its shape. The analysis is of interest for any NDT application where the medium is expected to be heterogeneous, or where the antenna is not in direct contact with the medium (e.g., NDT of artworks, humanitarian demining, radar with air-launched antennas.

  2. Defining new dental phenotypes using 3-D image analysis to enhance discrimination and insights into biological processes

    Science.gov (United States)

    Smith, Richard; Zaitoun, Halla; Coxon, Tom; Karmo, Mayada; Kaur, Gurpreet; Townsend, Grant; Harris, Edward F.; Brook, Alan

    2009-01-01

    Aims In studying aetiological interactions of genetic, epigenetic and environmental factors in normal and abnormal developments of the dentition, methods of measurement have often been limited to maximum mesio-distal and bucco-lingual crown diameters, obtained with hand-held calipers. While this approach has led to many important findings, there are potentially many other informative measurements that can be made to describe dental crown morphology. Advances in digital imaging and computer technology now offer the opportunity to define and measure new dental phenotypes in 3-D that have the potential to provide better anatomical discrimination and clearer insights into the underlying biological processes in dental development. Over recent years, image analysis in 2-D has proved to be a valuable addition to hand-measurement methods but a reliable and rapid 3-D method would increase greatly the morphological information obtainable from natural teeth and dental models. Additional measurements such as crown heights, surface contours, actual surface perimeters and areas, and tooth volumes would maximise our ability to discriminate between samples and to explore more deeply genetic and environmental contributions to observed variation. The research objectives were to investigate the limitations of existing methodologies and to develop and validate new methods for obtaining true 3-D measurements, including curvatures and volumes, in order to enhance discrimination to allow increased differentiation in studies of dental morphology and development. The validity of a new methodology for the 3-D measurement of teeth is compared against an established 2-D system. The intra- and inter-observer reliability of some additional measurements, made possible with a 3-D approach, are also tested. Methods and results From each of 20 study models, the permanent upper right lateral and upper left central incisors were separated and imaged independently by two operators using 2-D image

  3. 3-D inelastic analysis methods for hot section components (base program). [turbine blades, turbine vanes, and combustor liners

    Science.gov (United States)

    Wilson, R. B.; Bak, M. J.; Nakazawa, S.; Banerjee, P. K.

    1984-01-01

    A 3-D inelastic analysis methods program consists of a series of computer codes embodying a progression of mathematical models (mechanics of materials, special finite element, boundary element) for streamlined analysis of combustor liners, turbine blades, and turbine vanes. These models address the effects of high temperatures and thermal/mechanical loadings on the local (stress/strain) and global (dynamics, buckling) structural behavior of the three selected components. These models are used to solve 3-D inelastic problems using linear approximations in the sense that stresses/strains and temperatures in generic modeling regions are linear functions of the spatial coordinates, and solution increments for load, temperature and/or time are extrapolated linearly from previous information. Three linear formulation computer codes, referred to as MOMM (Mechanics of Materials Model), MHOST (MARC-Hot Section Technology), and BEST (Boundary Element Stress Technology), were developed and are described.

  4. 3D Finite Element Analysis of HMA Overlay Mix Design to Control Reflective Cracking

    CERN Document Server

    Ghauch, Ziad G

    2011-01-01

    One of the most common rehabilitation techniques of deteriorated pavements is the placement of an HMA overlay on top of the existing Asphalt Concrete (AC) or Portland Cement Concrete (PCC) pavement. However, shortly after pavement resurfacing, HMA overlays exhibit a cracking pattern similar to that of the underlying pavement. This phenomenon is known as reflective cracking. This study examines the effectiveness of several HMA overlay mix design strategies for the purpose of controlling the development of reflective cracking. A parametric study was conducted using a 3D Finite Element (FE) model of a rigid pavement section including a Linear Viscoelastic (LVE) model for Hot Mix Asphalt (HMA) materials and non-uniform tire-pavement contact stresses. Results obtained show that for the intermediate and surface courses, using a Dense Graded (DG) or Polymer Modified (PM) asphalt mixture instead of a Standard Binder (SB) mixture results in reduced tensile stresses at the bottom of the HMA overlay but higher levels of...

  5. 3D Myocardial Contraction Imaging Based on Dynamic Grid Interpolation: Theory and Simulation Analysis

    Science.gov (United States)

    Bu, Shuhui; Shiina, Tsuyoshi; Yamakawa, Makoto; Takizawa, Hotaka

    Accurate assessment of local myocardial contraction is important for diagnosis of ischemic heart disease, because decreases of myocardial motion often appear in the early stages of the disease. Three-dimensional (3-D) assessment of the stiffness distribution is required for accurate diagnosis of ischemic heart disease. Since myocardium motion occurs radially within the left ventricle wall and the ultrasound beam propagates axially, conventional approaches, such as tissue Doppler imaging and strain-rate imaging techniques, cannot provide us with enough quantitative information about local myocardial contraction. In order to resolve this problem, we propose a novel myocardial contraction imaging system which utilizes the weighted phase gradient method, the extended combined autocorrelation method, and the dynamic grid interpolation (DGI) method. From the simulation results, we conclude that the strain image's accuracy and contrast have been improved by the proposed method.

  6. Yarn Architecture Analysis of Two-step 3D Braided Composites

    Institute of Scientific and Technical Information of China (English)

    SUN Ying; KANG Yi-lan; LI Jia-lu

    2005-01-01

    A comprehensive study of yarn architecture of two-step rectangle 3D braided composites is presented. Firstly, the braided surface, the shapes of yams and the intertwining between braider yarns and axial yarns are analyzed from experimentation. With the microstructure being defined, three levels of unit cell structure are identified, i.e. large unit cell, second unit cell and minimal unit cell. Secondly, based on the minimal unit cell in the interior and on the boundary of the entire cross-section, the deformations of axial yarns squashed by braider yams contribute to the increase of the fiber packing factors of axial yarns. Finally, the predicted fiber volume fraction of the composites decreases with the increase of linear density of the braider yarn and the pitch length. Favorable correlations between the predicted and the experimental results are found for six groups of the composites.

  7. High-resolution 3D analysis of mouse small-intestinal stroma.

    Science.gov (United States)

    Bernier-Latmani, Jeremiah; Petrova, Tatiana V

    2016-09-01

    Here we detail a protocol for whole-mount immunostaining of mouse small-intestinal villi that can be used to generate high-resolution 3D images of all gut cell types, including blood and lymphatic vessel cells, neurons, smooth muscle cells, fibroblasts and immune cells. The procedure describes perfusion, fixation, dissection, immunostaining, mounting, clearing, confocal imaging and quantification, using intestinal vasculature as an example. As intestinal epithelial cells prevent visualization with some antibodies, we also provide an optional protocol to remove these cells before fixation. In contrast to alternative current techniques, our protocol enables the entire villus to be visualized with increased spatial resolution of cell location, morphology and cell-cell interactions, thus allowing for easy quantification of phenotypes. The technique, which takes 7 d from mouse dissection to microscopic examination, will be useful for researchers who are interested in most aspects of intestinal biology, including mucosal immunology, infection, nutrition, cancer biology and intestinal microbiota. PMID:27560169

  8. On the major DYN3D developments for fast reactor design and transient analysis

    Energy Technology Data Exchange (ETDEWEB)

    Merk, B.; Kliem, S. [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Reactor Safety Div.

    2013-07-01

    Due to the French project ASTRID, the European CP-ESFR project, and the MYRRHA/FASTEF project, the research work on fast reactors has got a new push in Europe. Additionally to this European projects a strong project is growing in Russia based on the lead cooled fast reactor design BREST. Following this trend, the Institute of Resource Ecology at the Helmholtz-Zentrum Dresden-Rossendorf has decided to start several projects dedicated to fast reactor technology, among them the extension of the well validated LWR core simulator DYN3D. The new developments, first validation results, and the next strategic steps for the adaption of the code for the improved simulation of fast reactor cores are presented. (orig.)

  9. 3D Radio and X-Ray Modeling and Data Analysis Software: Revealing Flare Complexity

    CERN Document Server

    Nita, Gelu M; Kuznetsov, Alexey A; Kontar, Eduard P; Gary, Dale E

    2014-01-01

    We have undertaken a major enhancement of our IDL-based simulation tools developed earlier for modeling microwave and X-ray emission. The object-based architecture provides an interactive graphical user interface that allows the user to import photospheric magnetic field maps and perform magnetic field extrapolations to almost instantly generate 3D magnetic field models, to investigate the magnetic topology of these models by interactively creating magnetic field lines and associated magnetic flux tubes, to populate the flux tubes with user-defined nonuniform thermal plasma and anisotropic, nonuniform, nonthermal electron distributions; to investigate the spatial and spectral properties of radio and X-ray emission calculated from the model, and to compare the model-derived images and spectra with observational data. The application integrates shared-object libraries containing fast gyrosynchrotron emission codes developed in FORTRAN and C++, soft and hard X-ray codes developed in IDL, a FORTRAN-based potentia...

  10. Shape Metamorphosis – Automatic 3D Mesh Generation, Topology Verification and Analysis

    Directory of Open Access Journals (Sweden)

    Tomasz Zawadzki

    2013-12-01

    Full Text Available The objective of this paper is a 3D shape construction that benefits from discrete and continuous modelling approaches. The proposed solution addresses the problem of automated modelling of virtual structures such as caves, buildings and clouds and presents an alternative solution in the form of a hybrid system. Parallel realizations of these solutions are tested on various processors of graphic cards with the use of NVIDIA ‘CUDA’ technology. This paper describes the implementation of algorithms (approaches and their parallel speedup, efficiency, throughput. Modelled structures are geometrically complex, with an inner graph structure more optimized than in the classical CSG approach. Moreover, they can be rendered up to very high levels of visual realism. In this paper we mainly focus on the description of the algorithm. We also propose very useful measures that can be used to verify the model geometry.

  11. 3D Dynamic Finite Element Analysis of the Nonuniform Residual Stress in Ultrasonic Impact Treatment Process

    Science.gov (United States)

    Hu, Shengsun; Guo, Chaobo; Wang, Dongpo; Wang, Zhijiang

    2016-09-01

    The nonuniform distributions of the residual stress were simulated by a 3D finite element model to analyze the elastic-plastic dynamic ultrasonic impact treatment (UIT) process of multiple impacts on the 2024 aluminum alloy. The evolution of the stress during the impact process was discussed. The successive impacts during the UIT process improve the uniformity of the plastic deformation and decrease the maximum compressive residual stress beneath the former impact indentations. The influences of different controlled parameters, including the initial impact velocity, pin diameter, pin tip, device moving, and offset distances, on the residual stress distributions were analyzed. The influences of the controlled parameters on the residual stress distributions are apparent in the offset direction due to the different surface coverage in different directions. The influences can be used to understand the UIT process and to obtain the desired residual stress by optimizing the controlled parameters.

  12. Package analysis of 3D-printed piezoresistive strain gauge sensors

    Science.gov (United States)

    Das, Sumit Kumar; Baptist, Joshua R.; Sahasrabuddhe, Ritvij; Lee, Woo H.; Popa, Dan O.

    2016-05-01

    Poly(3,4-ethyle- nedioxythiophene)-poly(styrenesulfonate) or PEDOT:PSS is a flexible polymer which exhibits piezo-resistive properties when subjected to structural deformation. PEDOT:PSS has a high conductivity and thermal stability which makes it an ideal candidate for use as a pressure sensor. Applications of this technology includes whole body robot skin that can increase the safety and physical collaboration of robots in close proximity to humans. In this paper, we present a finite element model of strain gauge touch sensors which have been 3D-printed onto Kapton and silicone substrates using Electro-Hydro-Dynamic ink-jetting. Simulations of the piezoresistive and structural model for the entire packaged sensor was carried out using COMSOLR , and compared with experimental results for validation. The model will be useful in designing future robot skin with predictable performances.

  13. Initial Work on the Characterization of Additive Manufacturing (3D Printing Using Software Image Analysis

    Directory of Open Access Journals (Sweden)

    Jeremy Straub

    2015-04-01

    Full Text Available A current challenge in additive manufacturing (commonly known as 3D printing is the detection of defects. Detection of defects (or the lack thereof in bespoke industrial manufacturing may be safety critical and reduce or eliminate the need for testing of printed objects. In consumer and prototype printing, early defect detection may facilitate the printer taking corrective measures (or pausing printing and alerting a user, preventing the need to re-print objects after the compounding of a small error occurs. This paper considers one approach to defect detection. It characterizes the efficacy of using a multi-camera system and image processing software to assess printing progress (thus detecting completion failure defects and quality. The potential applications and extrapolations of this type of a system are also discussed.

  14. Advanced 2D and 3D Electron Microscopy Analysis of Clay/PP Nanocomposites

    DEFF Research Database (Denmark)

    Mosca, Alessandra; Roberts, Ashley; Daviðsdóttir, Svava;

    2011-01-01

    consisting of 3 wt% modified clay in a PP matrix was studied. Prior to microscopy analyses, SEM or TEM samples were cryo-microtomed to a flat surface or thin sections (70 nm), respectively. An FEI Titan T20 TEM microscope operating at 200 kV was used for 2D imaging. An FEI Helios focussed ion beam (FIB...... the improved macroscopic properties of nanocomposites. In this work, a clay/PP nanocomposite is studied by 2D bright field transmission electron microscopy (TEM) and 3D focussed ion beam – field emission gun scanning electron microscopy (FIB/FEG SEM). Materials and Methods A clay/polymer nanocomposite...... and high resolution) as compared to TEM in the study of polymer nanocomposites. Both microscopy techniques are powerful tools to study these materials and provide a clear, quantitative measurement of the morphology, size distributions, and dispersion of the clay nanoparticles....

  15. Computational Analysis of the Transonic Dynamics Tunnel Using FUN3D

    Science.gov (United States)

    Chwalowski, Pawel; Quon, Eliot; Brynildsen, Scott E.

    2016-01-01

    This paper presents results from an exploratory two-year effort of applying Computational Fluid Dynamics (CFD) to analyze the empty-tunnel flow in the NASA Langley Research Center Transonic Dynamics Tunnel (TDT). The TDT is a continuous-flow, closed circuit, 16- x 16-foot slotted-test-section wind tunnel, with capabilities to use air or heavy gas as a working fluid. In this study, experimental data acquired in the empty tunnel using the R-134a test medium was used to calibrate the computational data. The experimental calibration data includes wall pressures, boundary-layer profiles, and the tunnel centerline Mach number profiles. Subsonic and supersonic flow regimes were considered, focusing on Mach 0.5, 0.7 and Mach 1.1 in the TDT test section. This study discusses the computational domain, boundary conditions, and initial conditions selected and the resulting steady-state analyses using NASA's FUN3D CFD software.

  16. Analysis of the repeatability of time-lapse 3d vsp multicomponent surveys, delhi field

    Science.gov (United States)

    Carvalho, Mariana Fernandes de

    Delhi Field is a producing oil field located in northeastern Louisiana. In order to monitor the CO2 sweep efficiency, time-lapse 3D seismic data have been acquired in this area. Time-lapse studies are increasingly used to evaluate changes in the seismic response induced by the production of hydrocarbons or the injection of water, CO2 or steam into a reservoir. A 4D seismic signal is generated by a combination of production and injection effects within the reservoir as well as non-repeatability effects. In order to get reliable results from time-lapse seismic methods, it is important to distinguish the production and injection effects from the non-repeatability effects in the 4D seismic signal. Repeatability of 4D land seismic data is affected by several factors. The most significant of them are: source and receiver geometry inaccuracies, differences in seismic sources signatures, variations in the immediate near surface and ambient non-repeatable noise. In this project, two 3D multicomponent VSP surveys acquired in Delhi Field were used to quantify the relative contribution of each factor that can affect the repeatability in land seismic data. The factors analyzed in this study were: source and receiver geometry inaccura- cies, variations in the immediate near surface and ambient non-repeatable noise. This study showed that all these factors had a significant impact on the repeatability of the successive multicomponent VSP surveys in Delhi Field. This project also shows the advantages and disadvantages in the use of different repeata- bility metrics, normalized-root-mean-square (NRMS) difference and signal-to-distortion ratio (SDR) attribute, to evaluate the level of seismic repeatability between successive time-lapse seismic surveys. It is observed that NRMS difference is greatly influenced by time-shifts and that SDR attribute combined with the time-shift may give more distinct and representative repeatability information than the NRMS difference.

  17. Construction of a 3D meso-structure and analysis of mechanical properties for deposit body medium

    Institute of Scientific and Technical Information of China (English)

    石崇; 陈凯华; 徐卫亚; 张海龙; 王海礼; 王盛年

    2015-01-01

    For deposit body medium, the internal structural properties may be the controlling factors for the strength of the material and the mechanical response. Based on the results of soil-rock meso-statistics using digital imaging, a simulated annealing algorithm is adopted to expand the meso-structural features of deposit bodies in 3D. The construction of the 3D meso-structure of a deposit body is achieved, and then the particle flow analysis program PFC3D is used to simulate the mechanical properties of the deposit body. It is shown that with a combination of the simulated annealing algorithm and the statistical feature functions, the randomness and heterogeneity of the rock distribution in the 3D inner structure of deposit body medium can be realized, and the reconstructed structural features of the deposit medium can match the features of the digital images well. The spatial utilizations and the compacting effects of the body-centered cubic, hexagonal close and face-centered packing models are high, so these structures can be applied in the simulations of the deposit structures. However, the shear features of the deposit medium vary depending on the different model constructive modes. Rocks, which are the backbone of the deposit, are the factors that determine the shear strength and deformation modulus of the deposit body. The modeling method proposed is useful for the construction of 3D meso-scope models from 2D meso-scope statistics and can be used for studying the mechanical properties of mixed media, such as deposit bodies.

  18. Computational technology for analysis of 3D meso-structure effects on damage and failure of concrete

    OpenAIRE

    Wang, X.; Zhang, M.; Jivkov, A. P.

    2016-01-01

    Methodology for analysis of meso-structure effects on longer-scale mechanical response of concrete is developed. Efficient algorithms for particle generation and packing are proposed to represent 3D meso-structures as collections of discrete features distributed randomly in a continuous phase. Specialised to concrete, the continuous phase represents mortar, while the features are aggregates and voids. Intra- and inter-phase cohesive zones are used for failure initiation and crack propagation....

  19. Experimental Analysis of 3D Flow in Scroll Casing of Multi-Blade Fan for Air-Conditioner

    Science.gov (United States)

    Kitadume, Michio; Kawahashi, Masaaki; Hirahara, Hiroyuki; Uchida, Tadashi; Yanagawa, Hideki

    The multi-blade fan, which has been widely used as a blower for air-conditioning systems of vehicles, is one of the well-established fluid machinery. However, many factors must be considered in its practical design because the flow generated in the fan is quite complicated with three-dimensionality and unsteadiness. The fundamental fan performance is primarily determined by the impeller of the fan, and is also affected by the scroll casing. However, the theoretical estimation of the effect of the casing on the performance has not been well established. In order to estimate the casing effect on fan performance, detailed three-dimensional (3D) flow analysis in the casing is necessary. Stereoscopic PIV (SPIV) is one of the useful techniques for experimental analysis of 3D flow fields. There are some difficulties in practical application of SPIV for flow analysis in fluid machinery with complicated geometry, but the results obtained provide useful information for understanding the 3D flow field. In this report, experimental investigation of the flow in the scroll casing has been carried out using PIV and SPIV under the premise of downsizing automobile air conditioner fans.

  20. Vision-based building energy diagnostics and retrofit analysis using 3D thermography and building information modeling

    Science.gov (United States)

    Ham, Youngjib

    localization issues of 2D thermal image-based inspection, a new computer vision-based method is presented for automated 3D spatio-thermal modeling of building environments from images and localizing the thermal images into the 3D reconstructed scenes, which helps better characterize the as-is condition of existing buildings in 3D. By using these models, auditors can conduct virtual walk-through in buildings and explore the as-is condition of building geometry and the associated thermal conditions in 3D. Second, to address the challenges in qualitative and subjective interpretation of visual data, a new model-based method is presented to convert the 3D thermal profiles of building environments into their associated energy performance metrics. More specifically, the Energy Performance Augmented Reality (EPAR) models are formed which integrate the actual 3D spatio-thermal models ('as-is') with energy performance benchmarks ('as-designed') in 3D. In the EPAR models, the presence and location of potential energy problems in building environments are inferred based on performance deviations. The as-is thermal resistances of the building assemblies are also calculated at the level of mesh vertex in 3D. Then, based on the historical weather data reflecting energy load for space conditioning, the amount of heat transfer that can be saved by improving the as-is thermal resistances of the defective areas to the recommended level is calculated, and the equivalent energy cost for this saving is estimated. The outcome provides building practitioners with unique information that can facilitate energy efficient retrofit decision-makings. This is a major departure from offhand calculations that are based on historical cost data of industry best practices. Finally, to improve the reliability of BIM-based energy performance modeling and analysis for existing buildings, a new model-based automated method is presented to map actual thermal resistance measurements at the level of 3D vertexes to the