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Sample records for 3d structural models

  1. Inferential modeling of 3D chromatin structure.

    PubMed

    Wang, Siyu; Xu, Jinbo; Zeng, Jianyang

    2015-04-30

    For eukaryotic cells, the biological processes involving regulatory DNA elements play an important role in cell cycle. Understanding 3D spatial arrangements of chromosomes and revealing long-range chromatin interactions are critical to decipher these biological processes. In recent years, chromosome conformation capture (3C) related techniques have been developed to measure the interaction frequencies between long-range genome loci, which have provided a great opportunity to decode the 3D organization of the genome. In this paper, we develop a new Bayesian framework to derive the 3D architecture of a chromosome from 3C-based data. By modeling each chromosome as a polymer chain, we define the conformational energy based on our current knowledge on polymer physics and use it as prior information in the Bayesian framework. We also propose an expectation-maximization (EM) based algorithm to estimate the unknown parameters of the Bayesian model and infer an ensemble of chromatin structures based on interaction frequency data. We have validated our Bayesian inference approach through cross-validation and verified the computed chromatin conformations using the geometric constraints derived from fluorescence in situ hybridization (FISH) experiments. We have further confirmed the inferred chromatin structures using the known genetic interactions derived from other studies in the literature. Our test results have indicated that our Bayesian framework can compute an accurate ensemble of 3D chromatin conformations that best interpret the distance constraints derived from 3C-based data and also agree with other sources of geometric constraints derived from experimental evidence in the previous studies. The source code of our approach can be found in https://github.com/wangsy11/InfMod3DGen. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  2. Inferential modeling of 3D chromatin structure

    PubMed Central

    Wang, Siyu; Xu, Jinbo; Zeng, Jianyang

    2015-01-01

    For eukaryotic cells, the biological processes involving regulatory DNA elements play an important role in cell cycle. Understanding 3D spatial arrangements of chromosomes and revealing long-range chromatin interactions are critical to decipher these biological processes. In recent years, chromosome conformation capture (3C) related techniques have been developed to measure the interaction frequencies between long-range genome loci, which have provided a great opportunity to decode the 3D organization of the genome. In this paper, we develop a new Bayesian framework to derive the 3D architecture of a chromosome from 3C-based data. By modeling each chromosome as a polymer chain, we define the conformational energy based on our current knowledge on polymer physics and use it as prior information in the Bayesian framework. We also propose an expectation-maximization (EM) based algorithm to estimate the unknown parameters of the Bayesian model and infer an ensemble of chromatin structures based on interaction frequency data. We have validated our Bayesian inference approach through cross-validation and verified the computed chromatin conformations using the geometric constraints derived from fluorescence in situ hybridization (FISH) experiments. We have further confirmed the inferred chromatin structures using the known genetic interactions derived from other studies in the literature. Our test results have indicated that our Bayesian framework can compute an accurate ensemble of 3D chromatin conformations that best interpret the distance constraints derived from 3C-based data and also agree with other sources of geometric constraints derived from experimental evidence in the previous studies. The source code of our approach can be found in https://github.com/wangsy11/InfMod3DGen. PMID:25690896

  3. Automated modeling of RNA 3D structure.

    PubMed

    Rother, Kristian; Rother, Magdalena; Skiba, Pawel; Bujnicki, Janusz M

    2014-01-01

    This chapter gives an overview over the current methods for automated modeling of RNA structures, with emphasis on template-based methods. The currently used approaches to RNA modeling are presented with a side view on the protein world, where many similar ideas have been used. Two main programs for automated template-based modeling are presented: ModeRNA assembling structures from fragments and MacroMoleculeBuilder performing a simulation to satisfy spatial restraints. Both approaches have in common that they require an alignment of the target sequence to a known RNA structure that is used as a modeling template. As a way to find promising template structures and to align the target and template sequences, we propose a pipeline combining the ParAlign and Infernal programs on RNA family data from Rfam. We also briefly summarize template-free methods for RNA 3D structure prediction. Typically, RNA structures generated by automated modeling methods require local or global optimization. Thus, we also discuss methods that can be used for local or global refinement of RNA structures.

  4. Computational modeling of RNA 3D structures and interactions.

    PubMed

    Dawson, Wayne K; Bujnicki, Janusz M

    2016-04-01

    RNA molecules have key functions in cellular processes beyond being carriers of protein-coding information. These functions are often dependent on the ability to form complex three-dimensional (3D) structures. However, experimental determination of RNA 3D structures is difficult, which has prompted the development of computational methods for structure prediction from sequence. Recent progress in 3D structure modeling of RNA and emerging approaches for predicting RNA interactions with ions, ligands and proteins have been stimulated by successes in protein 3D structure modeling. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

  5. 3D-GNOME: an integrated web service for structural modeling of the 3D genome.

    PubMed

    Szalaj, Przemyslaw; Michalski, Paul J; Wróblewski, Przemysław; Tang, Zhonghui; Kadlof, Michal; Mazzocco, Giovanni; Ruan, Yijun; Plewczynski, Dariusz

    2016-07-08

    Recent advances in high-throughput chromosome conformation capture (3C) technology, such as Hi-C and ChIA-PET, have demonstrated the importance of 3D genome organization in development, cell differentiation and transcriptional regulation. There is now a widespread need for computational tools to generate and analyze 3D structural models from 3C data. Here we introduce our 3D GeNOme Modeling Engine (3D-GNOME), a web service which generates 3D structures from 3C data and provides tools to visually inspect and annotate the resulting structures, in addition to a variety of statistical plots and heatmaps which characterize the selected genomic region. Users submit a bedpe (paired-end BED format) file containing the locations and strengths of long range contact points, and 3D-GNOME simulates the structure and provides a convenient user interface for further analysis. Alternatively, a user may generate structures using published ChIA-PET data for the GM12878 cell line by simply specifying a genomic region of interest. 3D-GNOME is freely available at http://3dgnome.cent.uw.edu.pl/. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

  6. 3D-GNOME: an integrated web service for structural modeling of the 3D genome

    PubMed Central

    Szalaj, Przemyslaw; Michalski, Paul J.; Wróblewski, Przemysław; Tang, Zhonghui; Kadlof, Michal; Mazzocco, Giovanni; Ruan, Yijun; Plewczynski, Dariusz

    2016-01-01

    Recent advances in high-throughput chromosome conformation capture (3C) technology, such as Hi-C and ChIA-PET, have demonstrated the importance of 3D genome organization in development, cell differentiation and transcriptional regulation. There is now a widespread need for computational tools to generate and analyze 3D structural models from 3C data. Here we introduce our 3D GeNOme Modeling Engine (3D-GNOME), a web service which generates 3D structures from 3C data and provides tools to visually inspect and annotate the resulting structures, in addition to a variety of statistical plots and heatmaps which characterize the selected genomic region. Users submit a bedpe (paired-end BED format) file containing the locations and strengths of long range contact points, and 3D-GNOME simulates the structure and provides a convenient user interface for further analysis. Alternatively, a user may generate structures using published ChIA-PET data for the GM12878 cell line by simply specifying a genomic region of interest. 3D-GNOME is freely available at http://3dgnome.cent.uw.edu.pl/. PMID:27185892

  7. Formal representation of 3D structural geological models

    NASA Astrophysics Data System (ADS)

    Wang, Zhangang; Qu, Honggang; Wu, Zixing; Yang, Hongjun; Du, Qunle

    2016-05-01

    The development and widespread application of geological modeling methods has increased demands for the integration and sharing services of three dimensional (3D) geological data. However, theoretical research in the field of geological information sciences is limited despite the widespread use of Geographic Information Systems (GIS) in geology. In particular, fundamental research on the formal representations and standardized spatial descriptions of 3D structural models is required. This is necessary for accurate understanding and further applications of geological data in 3D space. In this paper, we propose a formal representation method for 3D structural models using the theory of point set topology, which produces a mathematical definition for the major types of geological objects. The spatial relationships between geologic boundaries, structures, and units are explained in detail using the 9-intersection model. Reasonable conditions for describing the topological space of 3D structural models are also provided. The results from this study can be used as potential support for the standardized representation and spatial quality evaluation of 3D structural models, as well as for specific needs related to model-based management, query, and analysis.

  8. 3-D Radiative Transfer Modeling of Structured Winds in Massive Hot Stars with Wind3D

    NASA Astrophysics Data System (ADS)

    Lobel, A.; Toalá, J. A.; Blomme, R.

    2011-01-01

    We develop 3-D models of the structured winds of massive hot stars with the Wind3D radiative transfer (RT) code. We investigate the physical properties of large-scale structures observed in the wind of the B-type supergiant HD 64760 with detailed line profile fits to Discrete Absorption Components (DACs) and rotational modulations observed with IUE in Si IV λ1395. We develop parameterized input models for Wind3D with large-scale equatorial wind density- and velocity-structures, or so-called `Co-rotating Interaction Regions' (CIRs) and `Rotational Modulation Regions' (RMRs). The parameterized models offer important advantages for high-performance RT calculations over ab-initio hydrodynamic input models. The acceleration of the input model calculations permits us to simulate and investigate a wide variety of physical conditions in the extended winds of massive hot stars. The new modeling method is very flexible for constraining the dynamic and geometric wind properties of RMRs in HD 64760. We compute that the modulations are produced by a regular pattern of radial density enhancements that protrude almost linearly into the equatorial wind. We find that the modulations are caused by narrow `spoke-like' wind regions. We present a hydrodynamic model showing that the linearly shaped radial wind pattern can be caused by mechanical wave action at the base of the stellar wind from the blue supergiant.

  9. 3D WHOLE-PROMINENCE FINE STRUCTURE MODELING

    SciTech Connect

    Gunár, Stanislav; Mackay, Duncan H.

    2015-04-20

    We present the first 3D whole-prominence fine structure model. The model combines a 3D magnetic field configuration of an entire prominence obtained from nonlinear force-free field simulations, with a detailed description of the prominence plasma. The plasma is located in magnetic dips in hydrostatic equilibrium and is distributed along multiple fine structures within the 3D magnetic model. Through the use of a novel radiative transfer visualization technique for the Hα line such plasma-loaded magnetic field model produces synthetic images of the modeled prominence comparable with high-resolution observations. This allows us for the first time to use a single technique to consistently study, in both emission on the limb and absorption against the solar disk, the fine structures of prominences/filaments produced by a magnetic field model.

  10. Complex crustal structures: their 3D grav/mag modelling and 3D printing

    NASA Astrophysics Data System (ADS)

    Götze, Hans-Jürgen; Schmidt, Sabine; Menzel, Peter

    2017-04-01

    Our new techniques for modelling and visualization are user-friendly because they are highly interactive, ideally real-time and topology conserving and can be used for both flat and spherical models in 3D. These are important requirements for joint inversion for gravity and magnetic modelling of fields and their derivatives, constrained by seismic and structural input from independent data sources. A borehole tool for magnetic and gravity modelling will also be introduced. We are already close to satisfying the demand of treating several geophysical methods in a single model for subsurface evaluation purposes and aim now for fulfilling most of the constraints: consistency of modelling results and measurements and geological plausibility as well. For 3D modelling, polyhedrons built by triangles are used. All elements of the gravity and magnetic tensors can be included. In the modelling interface, after geometry changes the effect on the model is quickly updated because only the changed triangles have to be recalculated. Because of the triangular model structure, our approach can handle complex structures very well and flexible (e.g. overhangs of salt domes or plumes). For regional models, the use of spherical geometries and calculations is necessary and available. 3D visualization is performed with a 3D-printer (Ultimaker 2) and gives new insights into even rather complicated Earth subsurface structures. Inversion can either be run over the whole model, but typically it is used in smaller parts of the model, helping to solve local problems and/or proving/disproving local hypotheses. The basic principles behind this interactive approach are high performance optimized algorithms (CMA-ES: Covariance-matrix-adoption-evolution-strategy). The efficiency of the algorithm is rather good in terms of stable convergence due to topological model validity. Potential field modelling is always influenced by edge effects. To avoid this, a simple but very robust method has been

  11. RNA and protein 3D structure modeling: similarities and differences.

    PubMed

    Rother, Kristian; Rother, Magdalena; Boniecki, Michał; Puton, Tomasz; Bujnicki, Janusz M

    2011-09-01

    In analogy to proteins, the function of RNA depends on its structure and dynamics, which are encoded in the linear sequence. While there are numerous methods for computational prediction of protein 3D structure from sequence, there have been very few such methods for RNA. This review discusses template-based and template-free approaches for macromolecular structure prediction, with special emphasis on comparison between the already tried-and-tested methods for protein structure modeling and the very recently developed "protein-like" modeling methods for RNA. We highlight analogies between many successful methods for modeling of these two types of biological macromolecules and argue that RNA 3D structure can be modeled using "protein-like" methodology. We also highlight the areas where the differences between RNA and proteins require the development of RNA-specific solutions.

  12. Seismic modeling of Earth's 3D structure: Recent advancements

    NASA Astrophysics Data System (ADS)

    Ritsema, J.

    2008-12-01

    Global models of Earth's seismic structure continue to improve due to the growth of seismic data sets, implementation of advanced wave propagations theories, and increased computational power. In my presentation, I will summarize seismic tomography results from the past 5-10 years. I will compare the most recent P and S velocity models, discuss model resolution and model interpretation, and present an, admittedly biased, list of research directions required to develop the next generation 3D models.

  13. Coarse-grained modeling of RNA 3D structure.

    PubMed

    Dawson, Wayne K; Maciejczyk, Maciej; Jankowska, Elzbieta J; Bujnicki, Janusz M

    2016-07-01

    Functional RNA molecules depend on three-dimensional (3D) structures to carry out their tasks within the cell. Understanding how these molecules interact to carry out their biological roles requires a detailed knowledge of RNA 3D structure and dynamics as well as thermodynamics, which strongly governs the folding of RNA and RNA-RNA interactions as well as a host of other interactions within the cellular environment. Experimental determination of these properties is difficult, and various computational methods have been developed to model the folding of RNA 3D structures and their interactions with other molecules. However, computational methods also have their limitations, especially when the biological effects demand computation of the dynamics beyond a few hundred nanoseconds. For the researcher confronted with such challenges, a more amenable approach is to resort to coarse-grained modeling to reduce the number of data points and computational demand to a more tractable size, while sacrificing as little critical information as possible. This review presents an introduction to the topic of coarse-grained modeling of RNA 3D structures and dynamics, covering both high- and low-resolution strategies. We discuss how physics-based approaches compare with knowledge based methods that rely on databases of information. In the course of this review, we discuss important aspects in the reasoning process behind building different models and the goals and pitfalls that can result.

  14. 3D-DART: a DNA structure modelling server

    PubMed Central

    van Dijk, Marc; Bonvin, Alexandre M. J. J.

    2009-01-01

    There is a growing interest in structural studies of DNA by both experimental and computational approaches. Often, 3D-structural models of DNA are required, for instance, to serve as templates for homology modeling, as starting structures for macro-molecular docking or as scaffold for NMR structure calculations. The conformational adaptability of DNA when binding to a protein is often an important factor and at the same time a limitation in such studies. As a response to the demand for 3D-structural models reflecting the intrinsic plasticity of DNA we present the 3D-DART server (3DNA-Driven DNA Analysis and Rebuilding Tool). The server provides an easy interface to a powerful collection of tools for the generation of DNA-structural models in custom conformations. The computational engine beyond the server makes use of the 3DNA software suite together with a collection of home-written python scripts. The server is freely available at http://haddock.chem.uu.nl/dna without any login requirement. PMID:19417072

  15. Gene3D: modelling protein structure, function and evolution.

    PubMed

    Yeats, Corin; Maibaum, Michael; Marsden, Russell; Dibley, Mark; Lee, David; Addou, Sarah; Orengo, Christine A

    2006-01-01

    The Gene3D release 4 database and web portal (http://cathwww.biochem.ucl.ac.uk:8080/Gene3D) provide a combined structural, functional and evolutionary view of the protein world. It is focussed on providing structural annotation for protein sequences without structural representatives--including the complete proteome sets of over 240 different species. The protein sequences have also been clustered into whole-chain families so as to aid functional prediction. The structural annotation is generated using HMM models based on the CATH domain families; CATH is a repository for manually deduced protein domains. Amongst the changes from the last publication are: the addition of over 100 genomes and the UniProt sequence database, domain data from Pfam, metabolic pathway and functional data from COGs, KEGG and GO, and protein-protein interaction data from MINT and BIND. The website has been rebuilt to allow more sophisticated querying and the data returned is presented in a clearer format with greater functionality. Furthermore, all data can be downloaded in a simple XML format, allowing users to carry out complex investigations at their own computers.

  16. 3D genome structure modeling by Lorentzian objective function.

    PubMed

    Trieu, Tuan; Cheng, Jianlin

    2017-02-17

    The 3D structure of the genome plays a vital role in biological processes such as gene interaction, gene regulation, DNA replication and genome methylation. Advanced chromosomal conformation capture techniques, such as Hi-C and tethered conformation capture, can generate chromosomal contact data that can be used to computationally reconstruct 3D structures of the genome. We developed a novel restraint-based method that is capable of reconstructing 3D genome structures utilizing both intra-and inter-chromosomal contact data. Our method was robust to noise and performed well in comparison with a panel of existing methods on a controlled simulated data set. On a real Hi-C data set of the human genome, our method produced chromosome and genome structures that are consistent with 3D FISH data and known knowledge about the human chromosome and genome, such as, chromosome territories and the cluster of small chromosomes in the nucleus center with the exception of the chromosome 18. The tool and experimental data are available at https://missouri.box.com/v/LorDG.

  17. 3D genome structure modeling by Lorentzian objective function.

    PubMed

    Trieu, Tuan; Cheng, Jianlin

    2016-11-29

    The 3D structure of the genome plays a vital role in biological processes such as gene interaction, gene regulation, DNA replication and genome methylation. Advanced chromosomal conformation capture techniques, such as Hi-C and tethered conformation capture, can generate chromosomal contact data that can be used to computationally reconstruct 3D structures of the genome. We developed a novel restraint-based method that is capable of reconstructing 3D genome structures utilizing both intra-and inter-chromosomal contact data. Our method was robust to noise and performed well in comparison with a panel of existing methods on a controlled simulated data set. On a real Hi-C data set of the human genome, our method produced chromosome and genome structures that are consistent with 3D FISH data and known knowledge about the human chromosome and genome, such as, chromosome territories and the cluster of small chromosomes in the nucleus center with the exception of the chromosome 18. The tool and experimental data are available at https://missouri.box.com/v/LorDG.

  18. Locally adaptive 2D-3D registration using vascular structure model for liver catheterization.

    PubMed

    Kim, Jihye; Lee, Jeongjin; Chung, Jin Wook; Shin, Yeong-Gil

    2016-03-01

    Two-dimensional-three-dimensional (2D-3D) registration between intra-operative 2D digital subtraction angiography (DSA) and pre-operative 3D computed tomography angiography (CTA) can be used for roadmapping purposes. However, through the projection of 3D vessels, incorrect intersections and overlaps between vessels are produced because of the complex vascular structure, which makes it difficult to obtain the correct solution of 2D-3D registration. To overcome these problems, we propose a registration method that selects a suitable part of a 3D vascular structure for a given DSA image and finds the optimized solution to the partial 3D structure. The proposed algorithm can reduce the registration errors because it restricts the range of the 3D vascular structure for the registration by using only the relevant 3D vessels with the given DSA. To search for the appropriate 3D partial structure, we first construct a tree model of the 3D vascular structure and divide it into several subtrees in accordance with the connectivity. Then, the best matched subtree with the given DSA image is selected using the results from the coarse registration between each subtree and the vessels in the DSA image. Finally, a fine registration is conducted to minimize the difference between the selected subtree and the vessels of the DSA image. In experimental results obtained using 10 clinical datasets, the average distance errors in the case of the proposed method were 2.34±1.94mm. The proposed algorithm converges faster and produces more correct results than the conventional method in evaluations on patient datasets.

  19. Estimating the complexity of 3D structural models using machine learning methods

    NASA Astrophysics Data System (ADS)

    Mejía-Herrera, Pablo; Kakurina, Maria; Royer, Jean-Jacques

    2016-04-01

    Quantifying the complexity of 3D geological structural models can play a major role in natural resources exploration surveys, for predicting environmental hazards or for forecasting fossil resources. This paper proposes a structural complexity index which can be used to help in defining the degree of effort necessary to build a 3D model for a given degree of confidence, and also to identify locations where addition efforts are required to meet a given acceptable risk of uncertainty. In this work, it is considered that the structural complexity index can be estimated using machine learning methods on raw geo-data. More precisely, the metrics for measuring the complexity can be approximated as the difficulty degree associated to the prediction of the geological objects distribution calculated based on partial information on the actual structural distribution of materials. The proposed methodology is tested on a set of 3D synthetic structural models for which the degree of effort during their building is assessed using various parameters (such as number of faults, number of part in a surface object, number of borders, ...), the rank of geological elements contained in each model, and, finally, their level of deformation (folding and faulting). The results show how the estimated complexity in a 3D model can be approximated by the quantity of partial data necessaries to simulated at a given precision the actual 3D model without error using machine learning algorithms.

  20. Modeling 3D soil and sediment distributions for assessing catchment structure and hydrological feedbacks

    NASA Astrophysics Data System (ADS)

    Maurer, Thomas; Brück, Yasemine; Hinz, Christoph; Gerke, Horst H.

    2015-04-01

    Structural heterogeneity, namely the spatial distribution of soils and sediments (represented by mineral particles), characterizes catchment hydrological behavior. In natural catchments, local geology and the specific geomorphic processes determine the characteristics and spatial distribution of structures. In constructed catchments, structural features are determined primarily by the construction processes and the geological origin of the parent material. Objectives are scenarios of 3D catchment structures in form of complete 3D description of soil hydraulic properties generated from the knowledge of the formation processes. The constructed hydrological catchment 'Hühnerwasser' (Lower Lusatia, Brandenburg, Germany) was used for the calibration and validation of model results due to its well-known conditions. For the modelling of structural features, a structure generator was used to model i) quasi-deterministic sediment distributions using input data from a geological model of the parent material excavation site; ii) sediment distributions that are conditioned to measurement data from soil sampling; and iii) stochastic component sediment distributions. All three approaches allow a randomization within definable limits. Furthermore, the spoil cone / spoil ridge orientation, internal layering, surface compaction and internal spoil cone compaction were modified. These generated structural models were incorporated in a gridded 3D volume model constructed with the GOCAD software. For selected scenarios, the impact of structure variation was assessed by hydrological modelling with HYDRUS 2D/3D software. For that purpose, 3D distributions of soil hydraulic properties were estimated based on generated sediment properties using adapted pedotransfer functions. Results from the hydrological model were compared them to measured discharges from the catchment. The impact of structural feature variation on flow behaviour was analysed by comparing different simulation scenarios

  1. Seismic moment tensor inversion using a 3-D structural model: applications for the Australian region

    NASA Astrophysics Data System (ADS)

    Hingee, Myall; Tkalčić, Hrvoje; Fichtner, Andreas; Sambridge, Malcolm

    2011-02-01

    There is significant seismic activity in the region around Australia, largely due to the plate boundaries to the north and to the east of the mainland. This activity results in serious seismic and tsunami hazard in the coastal areas of Australia. Hence seismicity is and will be monitored in real time by Geoscience Australia (GA), which uses a network of permanent broadband seismometers. Seismic moment tensor (MT) solutions are currently determined using 1-D, radially symmetric models of Earth and this requires augmentation by recording stations located outside of Australia. A 3-D model of the Australian continent developed recently using full waveform tomography now offers the opportunity to significantly improve the determination of MT solutions of earthquakes from tectonically active regions. A complete-waveform, time-domain MT inversion method has been developed using a point-source approximation. A series of synthetic tests using first a 1-D and then a 3-D structural model has been performed. The feasibility of deploying 3-D versus 1-D Earth structure for the inversion of seismic data has been studied and the advantages of using the 3-D structural model were illustrated with examples. The 3-D model is superior to the 1-D model, as a number of sensitivity tests show. The ultimate goal of this work is an automated MT inversion system in Australia relying on GA and other international stations, although more work remains to be done before the full implementation of such a scheme in real time.

  2. Multi-scale modelling of strongly heterogeneous 3D composite structures using spatial Voronoi tessellation

    NASA Astrophysics Data System (ADS)

    El Said, Bassam; Ivanov, Dmitry; Long, Andrew C.; Hallett, Stephen R.

    2016-03-01

    3D composite materials are characterized by complex internal yarn architectures, leading to complex deformation and failure development mechanisms. Net-shaped preforms, which are originally periodic in nature, lose their periodicity when the fabric is draped, deformed on a tool, and consolidated to create geometrically complex composite components. As a result, the internal yarn architecture, which dominates the mechanical behaviour, becomes dependent on the structural geometry. Hence, predicting the mechanical behaviour of 3D composites requires an accurate representation of the yarn architecture within structural scale models. When applied to 3D composites, conventional finite element modelling techniques are limited to either homogenised properties at the structural scale, or the unit cell scale for a more detailed material property definition. Consequently, these models fail to capture the complex phenomena occurring across multiple length scales and their effects on a 3D composite's mechanical response. Here a multi-scale modelling approach based on a 3D spatial Voronoi tessellation is proposed. The model creates an intermediate length scale suitable for homogenisation to deal with the non-periodic nature of the final material. Information is passed between the different length scales to allow for the effect of the structural geometry to be taken into account on the smaller scales. The stiffness and surface strain predictions from the proposed model have been found to be in good agreement with experimental results. The proposed modelling framework has been used to gain important insight into the behaviour of this category of materials. It has been observed that the strain and stress distributions are strongly dependent on the internal yarn architecture and consequently on the final component geometry. Even for simple coupon tests, the internal architecture and geometric effects dominate the mechanical response. Consequently, the behaviour of 3D woven

  3. SimRNAweb: a web server for RNA 3D structure modeling with optional restraints.

    PubMed

    Magnus, Marcin; Boniecki, Michał J; Dawson, Wayne; Bujnicki, Janusz M

    2016-07-08

    RNA function in many biological processes depends on the formation of three-dimensional (3D) structures. However, RNA structure is difficult to determine experimentally, which has prompted the development of predictive computational methods. Here, we introduce a user-friendly online interface for modeling RNA 3D structures using SimRNA, a method that uses a coarse-grained representation of RNA molecules, utilizes the Monte Carlo method to sample the conformational space, and relies on a statistical potential to describe the interactions in the folding process. SimRNAweb makes SimRNA accessible to users who do not normally use high performance computational facilities or are unfamiliar with using the command line tools. The simplest input consists of an RNA sequence to fold RNA de novo. Alternatively, a user can provide a 3D structure in the PDB format, for instance a preliminary model built with some other technique, to jump-start the modeling close to the expected final outcome. The user can optionally provide secondary structure and distance restraints, and can freeze a part of the starting 3D structure. SimRNAweb can be used to model single RNA sequences and RNA-RNA complexes (up to 52 chains). The webserver is available at http://genesilico.pl/SimRNAweb. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

  4. SimRNAweb: a web server for RNA 3D structure modeling with optional restraints

    PubMed Central

    Magnus, Marcin; Boniecki, Michał J.; Dawson, Wayne; Bujnicki, Janusz M.

    2016-01-01

    RNA function in many biological processes depends on the formation of three-dimensional (3D) structures. However, RNA structure is difficult to determine experimentally, which has prompted the development of predictive computational methods. Here, we introduce a user-friendly online interface for modeling RNA 3D structures using SimRNA, a method that uses a coarse-grained representation of RNA molecules, utilizes the Monte Carlo method to sample the conformational space, and relies on a statistical potential to describe the interactions in the folding process. SimRNAweb makes SimRNA accessible to users who do not normally use high performance computational facilities or are unfamiliar with using the command line tools. The simplest input consists of an RNA sequence to fold RNA de novo. Alternatively, a user can provide a 3D structure in the PDB format, for instance a preliminary model built with some other technique, to jump-start the modeling close to the expected final outcome. The user can optionally provide secondary structure and distance restraints, and can freeze a part of the starting 3D structure. SimRNAweb can be used to model single RNA sequences and RNA-RNA complexes (up to 52 chains). The webserver is available at http://genesilico.pl/SimRNAweb. PMID:27095203

  5. Photogrammetry in 3d Modelling of Human Bone Structures from Radiographs

    NASA Astrophysics Data System (ADS)

    Hosseinian, S.; Arefi, H.

    2017-05-01

    Photogrammetry can have great impact on the success of medical processes for diagnosis, treatment and surgeries. Precise 3D models which can be achieved by photogrammetry improve considerably the results of orthopedic surgeries and processes. Usual 3D imaging techniques, computed tomography (CT) and magnetic resonance imaging (MRI), have some limitations such as being used only in non-weight-bearing positions, costs and high radiation dose(for CT) and limitations of MRI for patients with ferromagnetic implants or objects in their bodies. 3D reconstruction of bony structures from biplanar X-ray images is a reliable and accepted alternative for achieving accurate 3D information with low dose radiation in weight-bearing positions. The information can be obtained from multi-view radiographs by using photogrammetry. The primary step for 3D reconstruction of human bone structure from medical X-ray images is calibration which is done by applying principles of photogrammetry. After the calibration step, 3D reconstruction can be done using efficient methods with different levels of automation. Because of the different nature of X-ray images from optical images, there are distinct challenges in medical applications for calibration step of stereoradiography. In this paper, after demonstrating the general steps and principles of 3D reconstruction from X-ray images, a comparison will be done on calibration methods for 3D reconstruction from radiographs and they are assessed from photogrammetry point of view by considering various metrics such as their camera models, calibration objects, accuracy, availability, patient-friendly and cost.

  6. Seismic source inversion using Green's reciprocity and a 3-D structural model for the Japanese Islands

    NASA Astrophysics Data System (ADS)

    Simutė, S.; Fichtner, A.

    2015-12-01

    We present a feasibility study for seismic source inversions using a 3-D velocity model for the Japanese Islands. The approach involves numerically calculating 3-D Green's tensors, which is made efficient by exploiting Green's reciprocity. The rationale for 3-D seismic source inversion has several aspects. For structurally complex regions, such as the Japan area, it is necessary to account for 3-D Earth heterogeneities to prevent unknown structure polluting source solutions. In addition, earthquake source characterisation can serve as a means to delineate existing faults. Source parameters obtained for more realistic Earth models can then facilitate improvements in seismic tomography and early warning systems, which are particularly important for seismically active areas, such as Japan. We have created a database of numerically computed 3-D Green's reciprocals for a 40°× 40°× 600 km size area around the Japanese Archipelago for >150 broadband stations. For this we used a regional 3-D velocity model, recently obtained from full waveform inversion. The model includes attenuation and radial anisotropy and explains seismic waveform data for periods between 10 - 80 s generally well. The aim is to perform source inversions using the database of 3-D Green's tensors. As preliminary steps, we present initial concepts to address issues that are at the basis of our approach. We first investigate to which extent Green's reciprocity works in a discrete domain. Considering substantial amounts of computed Green's tensors we address storage requirements and file formatting. We discuss the importance of the initial source model, as an intelligent choice can substantially reduce the search volume. Possibilities to perform a Bayesian inversion and ways to move to finite source inversion are also explored.

  7. Segmentation of 3d Models for Cultural Heritage Structural Analysis - Some Critical Issues

    NASA Astrophysics Data System (ADS)

    Gonizzi Barsanti, S.; Guidi, G.; De Luca, L.

    2017-08-01

    Cultural Heritage documentation and preservation has become a fundamental concern in this historical period. 3D modelling offers a perfect aid to record ancient buildings and artefacts and can be used as a valid starting point for restoration, conservation and structural analysis, which can be performed by using Finite Element Methods (FEA). The models derived from reality-based techniques, made up of the exterior surfaces of the objects captured at high resolution, are - for this reason - made of millions of polygons. Such meshes are not directly usable in structural analysis packages and need to be properly pre-processed in order to be transformed in volumetric meshes suitable for FEA. In addition, dealing with ancient objects, a proper segmentation of 3D volumetric models is needed to analyse the behaviour of the structure with the most suitable level of detail for the different sections of the structure under analysis. Segmentation of 3D models is still an open issue, especially when dealing with ancient, complicated and geometrically complex objects that imply the presence of anomalies and gaps, due to environmental agents such as earthquakes, pollution, wind and rain, or human factors. The aims of this paper is to critically analyse some of the different methodologies and algorithms available to segment a 3D point cloud or a mesh, identifying difficulties and problems by showing examples on different structures.

  8. ModeRNA: a tool for comparative modeling of RNA 3D structure

    PubMed Central

    Rother, Magdalena; Rother, Kristian; Puton, Tomasz; Bujnicki, Janusz M.

    2011-01-01

    RNA is a large group of functionally important biomacromolecules. In striking analogy to proteins, the function of RNA depends on its structure and dynamics, which in turn is encoded in the linear sequence. However, while there are numerous methods for computational prediction of protein three-dimensional (3D) structure from sequence, with comparative modeling being the most reliable approach, there are very few such methods for RNA. Here, we present ModeRNA, a software tool for comparative modeling of RNA 3D structures. As an input, ModeRNA requires a 3D structure of a template RNA molecule, and a sequence alignment between the target to be modeled and the template. It must be emphasized that a good alignment is required for successful modeling, and for large and complex RNA molecules the development of a good alignment usually requires manual adjustments of the input data based on previous expertise of the respective RNA family. ModeRNA can model post-transcriptional modifications, a functionally important feature analogous to post-translational modifications in proteins. ModeRNA can also model DNA structures or use them as templates. It is equipped with many functions for merging fragments of different nucleic acid structures into a single model and analyzing their geometry. Windows and UNIX implementations of ModeRNA with comprehensive documentation and a tutorial are freely available. PMID:21300639

  9. Determination and validation of mTOR kinase-domain 3D structure by homology modeling.

    PubMed

    Lakhlili, Wiame; Chevé, Gwénaël; Yasri, Abdelaziz; Ibrahimi, Azeddine

    2015-01-01

    The AKT/mammalian target of rapamycin (mTOR) pathway is considered as one of the commonly activated and deregulated signaling pathways in human cancer. mTOR is associated with other proteins in two molecular complexes: mTOR complex 1/Raptor and the mTOR complex 2/Rictor. Using the crystal structure of the related lipid kinase PI3Kγ, we built a model of the catalytic region of mTOR. The modeling of the three-dimensional (3D) structure of the mTOR was performed by homology modeling program SWISS-MODEL. The quality and validation of the obtained model were performed using PROCHECK and PROVE softwares. The overall stereochemical property of the protein was assessed by the Ramachandran plot. The model validation was also done by docking of known inhibitors. In this paper, we describe and validate a 3D model for the mTOR catalytic site.

  10. Computational methods for constructing protein structure models from 3D electron microscopy maps.

    PubMed

    Esquivel-Rodríguez, Juan; Kihara, Daisuke

    2013-10-01

    Protein structure determination by cryo-electron microscopy (EM) has made significant progress in the past decades. Resolutions of EM maps have been improving as evidenced by recently reported structures that are solved at high resolutions close to 3Å. Computational methods play a key role in interpreting EM data. Among many computational procedures applied to an EM map to obtain protein structure information, in this article we focus on reviewing computational methods that model protein three-dimensional (3D) structures from a 3D EM density map that is constructed from two-dimensional (2D) maps. The computational methods we discuss range from de novo methods, which identify structural elements in an EM map, to structure fitting methods, where known high resolution structures are fit into a low-resolution EM map. A list of available computational tools is also provided.

  11. FILTREST3D: discrimination of structural models using restraints from experimental data.

    PubMed

    Gajda, Michal J; Tuszynska, Irina; Kaczor, Marta; Bakulina, Anastasia Yu; Bujnicki, Janusz M

    2010-12-01

    Automatic methods for macromolecular structure prediction (fold recognition, de novo folding and docking programs) produce large sets of alternative models. These large model sets often include many native-like structures, which are often scored as false positives. Such native-like models can be more easily identified based on data from experimental analyses used as structural restraints (e.g. identification of nearby residues by cross-linking, chemical modification, site-directed mutagenesis, deuterium exchange coupled with mass spectrometry, etc.). We present a simple server for scoring and ranking of models according to their agreement with user-defined restraints. FILTREST3D is freely available for users as a web server and standalone software at: http://filtrest3d.genesilico.pl/ iamb@genesilico.pl Supplementary data are available at Bioinformatics online.

  12. Modeling and characterization of 2-D and 3-D textile structural composites

    SciTech Connect

    Yang, J.M.

    1986-01-01

    This dissertation studies the analytical modeling and experimental characterization of various two-dimensional and three-dimensional textile structure composites. In the analytical approach, various theoretical models were established to predict the stiffness, strength, nonlinear deformation, and failure behavior of triaxial woven-fabric composites, 3-D braided composites, and multilayer multidirectional warp knit fabric composites in polymer and metal matrices. The structure performance maps of various textile structural composites were also established, based upon these analytical methods. In the experimental approach, extensive mechanical testing and microstructural characterization were performed to investigate the thermomechanical properties and failure behavior of 3-D braided FP/Al composites. Results of this research will serve as the basis for assessing the potential of textile composites for structural applications.

  13. A reduced-coordinate approach to modeling RNA 3-D structures

    SciTech Connect

    Tung, Chang-Shung

    1997-09-01

    With the realization of RNA molecules capable of performing very specific functions (e.g., catalytic RNAs and RNAs that bind ligand with affinity and specificity of an anti-body) and contrary to the traditional view that structure of RNA molecules being functionally passive, it has become clear that studying the 3-dimensional (3-D) folding of RNA molecules is a very important task. In the absence of sufficient number of experimentally determined RNA structures available up-to-date, folding of RNA structures computationally provides an alternative approach in studying the 3-D structure of RNA molecules. We have developed a computational approach for folding RNA 3-D structures. The method is conceptually simple and general. It consists of two major components. The first being the arrangement of all helices in space. Once the helices are positioned and oriented in space, structures of the connecting loops are modeled and inserted between the helices. Any number of structural constraints derived either experimentally or theoretically can be used to guide the folding processes. A conformational sampling approach is developed with structural equilibration using the Metropolis Monte Carlo simulation. The lengths of various loop sizes (ranging from 1 base to 7 bases) are calculated based on a set of RNA structures deposited in PDB as well as a set of loop structures constructed using our method. The validity of using the averaged loop lengths of the connecting loops as distance constraints for arranging the helices in space is studied.

  14. Modelling the 3D physical structure of astrophysical sources with gass

    NASA Astrophysics Data System (ADS)

    Quénard, D.; Bottinelli, S.; Caux, E.

    2017-06-01

    The era of interferometric observations leads to the need of a more and more precise description of physical structures and dynamics of star-forming regions, from pre-stellar cores to protoplanetary discs. The molecular emission can be traced in multiple physical components such as infalling envelopes, outflows and protoplanetary discs. To compare with the observations, a precise and complex radiative transfer modelling of these regions is needed. We present gass (Generator of Astrophysical Sources Structure), a code that allows us to generate the three-dimensional (3D) physical structure model of astrophysical sources. From the gass graphical interface, the user easily creates different components such as spherical envelopes, outflows and discs. The physical properties of these components are modelled thanks to dedicated graphical interfaces that display various figures in order to help the user and facilitate the modelling task. For each component, the code randomly generates points in a 3D grid with a sample probability weighted by the molecular density. The created models can be used as the physical structure input for 3D radiative transfer codes to predict the molecular line or continuum emission. An analysis of the output hyper-spectral cube given by such radiative transfer code can be made directly in gass using the various post-treatment options implemented, such as calculation of moments or convolution with a beam. This makes gass well suited to model and analyse both interferometric and single-dish data. This paper is focused on the results given by the association of gass and lime, a 3D radiative transfer code, and we show that the complex geometry observed in star-forming regions can be adequately handled by gass+lime.

  15. 3D Printed Modeling of the Mitral Valve for Catheter-Based Structural Interventions.

    PubMed

    Vukicevic, Marija; Puperi, Daniel S; Jane Grande-Allen, K; Little, Stephen H

    2017-02-01

    As catheter-based structural heart interventions become increasingly complex, the ability to effectively model patient-specific valve geometry as well as the potential interaction of an implanted device within that geometry will become increasingly important. Our aim with this investigation was to combine the technologies of high-spatial resolution cardiac imaging, image processing software, and fused multi-material 3D printing, to demonstrate that patient-specific models of the mitral valve apparatus could be created to facilitate functional evaluation of novel trans-catheter mitral valve repair strategies. Clinical 3D transesophageal echocardiography and computed tomography images were acquired for three patients being evaluated for a catheter-based mitral valve repair. Target anatomies were identified, segmented and reconstructed into 3D patient-specific digital models. For each patient, the mitral valve apparatus was digitally reconstructed from a single or fused imaging data set. Using multi-material 3D printing methods, patient-specific anatomic replicas of the mitral valve were created. 3D print materials were selected based on the mechanical testing of elastomeric TangoPlus materials (Stratasys, Eden Prairie, Minnesota, USA) and were compared to freshly harvested porcine leaflet tissue. The effective bending modulus of healthy porcine MV tissue was significantly less than the bending modulus of TangoPlus (p < 0.01). All TangoPlus varieties were less stiff than the maximum tensile elastic modulus of mitral valve tissue (3697.2 ± 385.8 kPa anterior leaflet; 2582.1 ± 374.2 kPa posterior leaflet) (p < 0.01). However, the slopes of the stress-strain toe regions of the mitral valve tissues (532.8 ± 281.9 kPa anterior leaflet; 389.0 ± 156.9 kPa posterior leaflet) were not different than those of the Shore 27, Shore 35, and Shore 27 with Shore 35 blend TangoPlus material (p > 0.95). We have demonstrated that patient-specific mitral valve models can be

  16. Comparison of low cost 3D structured light scanners for face modeling.

    PubMed

    Bakirman, Tolga; Gumusay, Mustafa Umit; Reis, Hatice Catal; Selbesoglu, Mahmut Oguz; Yosmaoglu, Serra; Yaras, Mehmet Cem; Seker, Dursun Zafer; Bayram, Bulent

    2017-02-01

    This study aims to compare three different structured light scanner systems to generate accurate 3D human face models. Among these systems, the most dense and expensive one was denoted as the reference and the other two that were low cost and low resolution were compared according to the reference system. One female face and one male face were scanned with three light scanner systems. Point-cloud filtering, mesh generation, and hole-filling steps were carried out using a trial version of commercial software; moreover, the data evaluation process was realized using CloudCompare open-source software. Various filtering and mesh smoothing levels were applied on reference data to compare with other low-cost systems. Thus, the optimum reduction level of reference data was evaluated to continue further processes. The outcome of the presented study shows that low-cost structured light scanners have a great potential for 3D object modeling, including the human face. A considerable cheap structured light system has been used due to its capacity to obtain spatial and morphological information in the case study of 3D human face modeling. This study also discusses the benefits and accuracy of low-cost structured light systems.

  17. Enhanced hybrid search algorithm for protein structure prediction using the 3D-HP lattice model.

    PubMed

    Zhou, Changjun; Hou, Caixia; Zhang, Qiang; Wei, Xiaopeng

    2013-09-01

    The problem of protein structure prediction in the hydrophobic-polar (HP) lattice model is the prediction of protein tertiary structure. This problem is usually referred to as the protein folding problem. This paper presents a method for the application of an enhanced hybrid search algorithm to the problem of protein folding prediction, using the three dimensional (3D) HP lattice model. The enhanced hybrid search algorithm is a combination of the particle swarm optimizer (PSO) and tabu search (TS) algorithms. Since the PSO algorithm entraps local minimum in later evolution extremely easily, we combined PSO with the TS algorithm, which has properties of global optimization. Since the technologies of crossover and mutation are applied many times to PSO and TS algorithms, so enhanced hybrid search algorithm is called the MCMPSO-TS (multiple crossover and mutation PSO-TS) algorithm. Experimental results show that the MCMPSO-TS algorithm can find the best solutions so far for the listed benchmarks, which will help comparison with any future paper approach. Moreover, real protein sequences and Fibonacci sequences are verified in the 3D HP lattice model for the first time. Compared with the previous evolutionary algorithms, the new hybrid search algorithm is novel, and can be used effectively to predict 3D protein folding structure. With continuous development and changes in amino acids sequences, the new algorithm will also make a contribution to the study of new protein sequences.

  18. Dynamic Characteristics of a Model and Prototype for 3D-RC Structure

    NASA Astrophysics Data System (ADS)

    Moniuddin, Md. Khaja; Vasanthalakshmi, G.; Chethan, K.; Babu, R. Ramesh

    2016-06-01

    Infill walls provide durable and economical partitions that have relatively excellent thermal and sound insulation with high fire resistance. Monolithic infilled walls are provided within RC structures without being analyzed as a combination of concrete and brick elements, although in reality they act as a single unit during earthquakes. The performance of such structures during earthquakes has proved to be superior in comparison to bare frames in terms of stiffness, strength and energy dissipation. To know the dynamic characteristics of monolithic infill wall panels and masonry infill, modal, response spectrum and time history analyses have been carried out on a model and prototype of a 3D RC structure for a comparative study.

  19. Predicting RNA 3D structure using a coarse-grain helix-centered model

    PubMed Central

    Kerpedjiev, Peter; Höner zu Siederdissen, Christian; Hofacker, Ivo L.

    2015-01-01

    A 3D model of RNA structure can provide information about its function and regulation that is not possible with just the sequence or secondary structure. Current models suffer from low accuracy and long running times and either neglect or presume knowledge of the long-range interactions which stabilize the tertiary structure. Our coarse-grained, helix-based, tertiary structure model operates with only a few degrees of freedom compared with all-atom models while preserving the ability to sample tertiary structures given a secondary structure. It strikes a balance between the precision of an all-atom tertiary structure model and the simplicity and effectiveness of a secondary structure representation. It provides a simplified tool for exploring global arrangements of helices and loops within RNA structures. We provide an example of a novel energy function relying only on the positions of stems and loops. We show that coupling our model to this energy function produces predictions as good as or better than the current state of the art tools. We propose that given the wide range of conformational space that needs to be explored, a coarse-grain approach can explore more conformations in less iterations than an all-atom model coupled to a fine-grain energy function. Finally, we emphasize the overarching theme of providing an ensemble of predicted structures, something which our tool excels at, rather than providing a handful of the lowest energy structures. PMID:25904133

  20. Algorithms for extraction of structural attitudes from 3D outcrop models

    NASA Astrophysics Data System (ADS)

    Duelis Viana, Camila; Endlein, Arthur; Ademar da Cruz Campanha, Ginaldo; Henrique Grohmann, Carlos

    2016-05-01

    The acquisition of geological attitudes on rock cuts using traditional field compass survey can be a time consuming, dangerous, or even impossible task depending on the conditions and location of outcrops. The importance of this type of data in rock-mass classifications and structural geology has led to the development of new techniques, in which the application of photogrammetric 3D digital models has had an increasing use. In this paper we present two algorithms for extraction of attitudes of geological discontinuities from virtual outcrop models: ply2atti and scanline, implemented with the Python programming language. The ply2atti algorithm allows for the virtual sampling of planar discontinuities appearing on the 3D model as individual exposed surfaces, while the scanline algorithm allows the sampling of discontinuities (surfaces and traces) along a virtual scanline. Application to digital models of a simplified test setup and a rock cut demonstrated a good correlation between the surveys undertaken using traditional field compass reading and virtual sampling on 3D digital models.

  1. Active vibration control for structural-acoustic coupling system of a 3-D vehicle cabin model

    NASA Astrophysics Data System (ADS)

    Song, Chul Ki; Hwang, Jin Kwon; Lee, Jang Moo; Hedrick, J. Karl

    2003-10-01

    This paper presents an active vibration control system for use with structural-acoustic coupling system using piezoelectric actuators and piezoelectric sensors. For modelling a complicated 3-D vehicle cabin model, the structural-acoustic coupling system is analyzed by combining the structural data from modal testing with the acoustic data from the finite element method. Through the structural-acoustic analysis program, the control plate and the control modes are selected, which are most effective for attenuating its noise. A robust LQG controller with two sensor signal filters is designed to remove the experimental problems such as the spillover effect due to uncontrolled modes. The robust LQG controller for the structural-acoustic coupling system can reduce the interior noise of the cavity as well as the structural vibration of the cabin.

  2. Towards Automated Seismic Moment Tensor Inversion in Australia Using 3D Structural Model

    NASA Astrophysics Data System (ADS)

    Hingee, M.; Tkalcic, H.; Fichtner, A.; Sambridge, M.; Kennett, B. L.; Gorbatov, A.

    2009-12-01

    There is significant seismic activity in the region around Australia, largely due to the plate boundaries to the north and to the east of the mainland. This seismicity poses serious seismic and tsunamigenic hazard in a wider region, and risk to coastal areas of Australia, and is monitored by Geoscience Australia (GA) using a network of permanent broadband seismometers within Australia. Earthquake and tsunami warning systems were established by the Australian Government and have been using the waveforms from the GA seismological network. The permanent instruments are augmented by non-GA seismic stations based both within and outside of Australia. In particular, seismic moment tensor (MT) solutions for events around Australia as well as local distances are useful for both warning systems and geophysical studies in general. These monitoring systems, however, currently use only one dimensional, spherically-symmetric models of the Earth for source parameter determination. Recently, a novel 3D model of Australia and the surrounding area has been developed from spectral element simulations [1], taking into account not only velocity heterogeneities, but also radial anisotropy and seismic attenuation. This development, inter alia, introduces the potential of providing significant improvements in MT solution accuracy. Allowing reliable MT solutions with reduced dependence on non-GA stations is a secondary advantage. We studied the feasibility of using 1D versus 3D structural models. The accuracy of the 3D model has been investigated, confirming that these models are in most cases superior to the 1D models. A full MT inversion method using a point source approximation was developed as the first step, keeping in mind that for more complex source time functions, a finite source inversion will be needed. Synthetic experiments have been performed with random noise added to the signal to test the code in the both 1D and 3D setting, using a precomputed library of structural Greens

  3. A 3D model describing the initial structure of an artificial hydrological catchment

    NASA Astrophysics Data System (ADS)

    Maurer, T.; Schneider, A.; Buczko, U.; Gerke, H. H.

    2009-04-01

    The initial development stages of artificially constructed hydrologic catchments are characterized by the absence of vegetation, soil organic matter and soil horizons. This results in increased surface runoff and favors erosion processes that dominate the initial phase. Hydraulic conditions on artificial catchments thus are governed by rapidly changing surface structures as well as by the primary internal structural framework. Contemporary hydrological modeling does not consider any dynamic change of relevant structural features but rather assumes a stable, invariant landscape. The objective of this study was the digital visualization and quantitative description of the initial state and its early structural dynamics, exemplified for the small artificial hydrological catchment "Huehnerwasser" near Cottbus, Germany. Photogrammetric surveys of surface and internal structural units (clay basis liner) during the construction phase provided spatially and temporally resolved data for digital elevation models (DEM). Interpolated physical and chemical soil properties obtained at a borehole grid (e.g., texture) are used for the visualization of spatial distribution of relevant (hydraulic) parameters. The data are merged in a database and visualized in the 3D-GIS application GoCAD. The specific technological construction processes determines the internal structure of the artificial catchment. Resulting differences in bulk density and texture are supposed to have considerable impact on hydraulic properties. A structure generator program was implemented to reproduce the initial structure of the sediment layer as closely as possible. Results of the digital structure generation are checked with non-invasive geophysical measurements, on-site bore holes data and off-site 2D vertical spoil exploration. The accuracy of structure generator results will be compared with predictions of different interpolation methods. Thus, the structure model will serve as a basis for deriving the 3D

  4. 3D structural model of the North Alpine Foreland Basin, Bavarian Part

    NASA Astrophysics Data System (ADS)

    Przybycin, Anna M.; Scheck-Wenderoth, Magdalena; Schneider, Michael

    2013-04-01

    The continental collision of Europe and Africa leads to the rise of the European Alps, which gave way to the formation of the North Alpine Foreland Basin, also referred to as the Molasse Basin, since the Tertiary. This typically wedge formed "foredeep" basin is filled with predominantly clastic sediments originating from erosional processes of the Alps which overly a southward dipping Mesozoic and Paleozoic succession. With our project we want to contribute to the understanding of the structure and subsequently of the thermal configuration of the Molasse Basin and its underlying deposits on a basin wide scale. We constructed a 3D structural model of the basin down to the crust-mantle-boundary, beginning with the Bavarian part. Therefore we used an approach of already existing local to midscale 2D and 3D structural models (e.g. Lüschen et al. 2006) as well as surface maps, seismic, well and gravity data. This 3D structural model resolves 5 sedimentary layers of the Mesozoic, including the geothermally utilized carbonate Malm aquifer (e.g. Birner et al. 2011), as well as the combined Paleozoic basement. Assuming isostatic equilibrium of the system a lithosphere-asthenosphere-boundary (LAB) has been calculated and compared to other published LABs of the region. Subsequently the model has been further constrained by 3D gravity modeling. The outcomes show that Cretaceous sediments are restricted to a small region in the central to eastern model area and are mostly overlain by the Tertiary Molasse sediments. The Triassic sediments occur in the northern and western part of the model area and do not continue far under the Molasse basin proper, while the Jurassic can be tracked as far south as beneath the Alps. The evaluation of the gravity indicates that the crystalline crust consists of a lighter upper crust and a denser lower crust. Our final LAB is shallowest under the Triassic subbasin, descending below the Bohemian Massif and the Molasse Basin proper and rising again

  5. 3D Density Structure and LOS Observations of a Model CME

    NASA Astrophysics Data System (ADS)

    Manchester, W. B.; Lugaz, N.; Gombosi, T.; de Zeeuw, D.; Sokolov, I.; Toth, G.

    2004-12-01

    We present synthetic Thomson-scattered white-light images of a simulated coronal mass ejection (CME). The simulations are based on a 3-D MHD model of a CME propagating through a bimodal solar wind characteristic of solar minimum. The CME is driven by a 3-D Gibson-Low flux rope inserted in the helmet streamer of the steady-state corona. Synthetic coronograph images are produced that follow the evolution of the CME to 1 AU from several points of view. The white light images provide a basis for comparison with wide angle coronographs, like those of SMEI or STEREO. We find that a large amount of plasma is swept up from the solar wind by the CME-driven shock wave, which dominates the density structure far from the Sun. We also find that the shape of this compressed plasma is highly distorted by the variation in speed of the ambient solar wind. Comparisons of 2-D integrated images to the 3-D density structure show that the viewing angle severely effects the line-of-sight appearance of the CME, as well as the estimated mass of the CME from such 2D images.

  6. Using Openstreetmap Data to Generate Building Models with Their Inner Structures for 3d Maps

    NASA Astrophysics Data System (ADS)

    Wang, Z.; Zipf, A.

    2017-09-01

    With the development of Web 2.0, more and more data related to indoor environments has been collected within the volunteered geographic information (VGI) framework, which creates a need for construction of indoor environments from VGI. In this study, we focus on generating 3D building models from OpenStreetMap (OSM) data, and provide an approach to support construction and visualization of indoor environments on 3D maps. In this paper, we present an algorithm which can extract building information from OSM data, and can construct building structures as well as inner building components (e.g., doors, rooms, and windows). A web application is built to support the processing and visualization of the building models on a 3D map. We test our approach with an indoor dataset collected from the field. The results show the feasibility of our approach and its potentials to provide support for a wide range of applications, such as indoor and outdoor navigation, urban planning, and incident management.

  7. A crust-scale 3D structural model of the Beaufort-Mackenzie Basin (Arctic Canada)

    NASA Astrophysics Data System (ADS)

    Sippel, Judith; Scheck-Wenderoth, Magdalena; Lewerenz, Björn; Kroeger, Karsten Friedrich

    2013-04-01

    The Beaufort-Mackenzie Basin was initiated in the Early Jurassic as part of an Arctic rifted passive continental margin which soon after became overprinted by Cordilleran foreland tectonics. Decades of industrial exploration and scientific research in this petroliferous region have produced a wide spectrum of geological and geophysical data as well as geoscientific knowledge. We have integrated available grids of sedimentary horizons, well data, seismic reflection and refraction data, and the observed regional gravity field into the first crust-scale 3D structural model of the Beaufort-Mackenzie Basin. Many characteristics of this model reflect the complex geodynamic and tectonostratigraphic history of the basin. The Mesozoic-Cenozoic sedimentary part of the model comprises seven clastic units (predominantly sandy shales) of which the modelled thickness distributions allow to retrace the well-established history of the basin comprising a gradual north(east)ward shift of the main depocentres as well as diverse phases of localised erosion. As a result of this development, the present-day configuration of the basin reveals that the sedimentary units tend to be younger, more porous, and thus less dense towards the north at a constant depth level. By integrating three refraction seismic profiles and performing combined isostatic and 3D gravity modelling, we have modelled the sub-sedimentary basement of the Beaufort-Mackenzie Basin. The continental basement spans from unstretched domains (as thick as about 42 km) in the south to extremely thinned domains (of less than 5 km thickness) in the north where it probably represents transitional crust attached to the oceanic crust of the Canada Basin. The uppermost parts of the continental crust are less dense (ρ = 2710 kg/m3) and most probably made up by pre-Mesozoic meta-sediments overlying a heavier igneous and metamorphic crust (ρ = 2850 kg/m3). The presented crust-scale 3D structural model shows that the greatest

  8. Digital structural interpretation of mountain-scale photogrammetric 3D models (Kamnik Alps, Slovenia)

    NASA Astrophysics Data System (ADS)

    Dolžan, Erazem; Vrabec, Marko

    2015-04-01

    From the earliest days of geological science, mountainous terrains with their extreme topographic relief and sparse to non-existent vegetation were utilized to a great advantage for gaining 3D insight into geological structure. But whereas Alpine vistas may offer perfect panoramic views of geology, the steep mountain slopes and vertical cliffs make it very time-consuming and difficult (if not impossible) to acquire quantitative mapping data such as precisely georeferenced traces of geological boundaries and attitudes of structural planes. We faced this problem in mapping the central Kamnik Alps of northern Slovenia, which are built up from Mid to Late Triassic succession of carbonate rocks. Polyphase brittle tectonic evolution, monotonous lithology and the presence of temporally and spatially irregular facies boundary between bedded platform carbonates and massive reef limestones considerably complicate the structural interpretation of otherwise perfectly exposed, but hardly accessible massif. We used Agisoft Photoscan Structure-from-Motion photogrammetric software to process a series of overlapping high-resolution (~0.25 m ground resolution) vertical aerial photographs originally acquired by the Geodetic Authority of the Republic of Slovenia for surveying purposes, to derive very detailed 3D triangular mesh models of terrain and associated photographic textures. Phototextures are crucial for geological interpretation of the models as they provide additional levels of detail and lithological information which is not resolvable from geometrical mesh models alone. We then exported the models to Paradigm Gocad software to refine and optimize the meshing. Structural interpretation of the models, including mapping of traces and surfaces of faults and stratigraphic boundaries and determining dips of structural planes, was performed in MVE Move suite which offers a range of useful tools for digital mapping and interpretation. Photogrammetric model was complemented by

  9. Cross modality registration of video and magnetic tracker data for 3D appearance and structure modeling

    NASA Astrophysics Data System (ADS)

    Sargent, Dusty; Chen, Chao-I.; Wang, Yuan-Fang

    2010-02-01

    The paper reports a fully-automated, cross-modality sensor data registration scheme between video and magnetic tracker data. This registration scheme is intended for use in computerized imaging systems to model the appearance, structure, and dimension of human anatomy in three dimensions (3D) from endoscopic videos, particularly colonoscopic videos, for cancer research and clinical practices. The proposed cross-modality calibration procedure operates this way: Before a colonoscopic procedure, the surgeon inserts a magnetic tracker into the working channel of the endoscope or otherwise fixes the tracker's position on the scope. The surgeon then maneuvers the scope-tracker assembly to view a checkerboard calibration pattern from a few different viewpoints for a few seconds. The calibration procedure is then completed, and the relative pose (translation and rotation) between the reference frames of the magnetic tracker and the scope is determined. During the colonoscopic procedure, the readings from the magnetic tracker are used to automatically deduce the pose (both position and orientation) of the scope's reference frame over time, without complicated image analysis. Knowing the scope movement over time then allows us to infer the 3D appearance and structure of the organs and tissues in the scene. While there are other well-established mechanisms for inferring the movement of the camera (scope) from images, they are often sensitive to mistakes in image analysis, error accumulation, and structure deformation. The proposed method using a magnetic tracker to establish the camera motion parameters thus provides a robust and efficient alternative for 3D model construction. Furthermore, the calibration procedure does not require special training nor use expensive calibration equipment (except for a camera calibration pattern-a checkerboard pattern-that can be printed on any laser or inkjet printer).

  10. Predicting RNA 3D structure using a coarse-grain helix-centered model.

    PubMed

    Kerpedjiev, Peter; Höner Zu Siederdissen, Christian; Hofacker, Ivo L

    2015-06-01

    A 3D model of RNA structure can provide information about its function and regulation that is not possible with just the sequence or secondary structure. Current models suffer from low accuracy and long running times and either neglect or presume knowledge of the long-range interactions which stabilize the tertiary structure. Our coarse-grained, helix-based, tertiary structure model operates with only a few degrees of freedom compared with all-atom models while preserving the ability to sample tertiary structures given a secondary structure. It strikes a balance between the precision of an all-atom tertiary structure model and the simplicity and effectiveness of a secondary structure representation. It provides a simplified tool for exploring global arrangements of helices and loops within RNA structures. We provide an example of a novel energy function relying only on the positions of stems and loops. We show that coupling our model to this energy function produces predictions as good as or better than the current state of the art tools. We propose that given the wide range of conformational space that needs to be explored, a coarse-grain approach can explore more conformations in less iterations than an all-atom model coupled to a fine-grain energy function. Finally, we emphasize the overarching theme of providing an ensemble of predicted structures, something which our tool excels at, rather than providing a handful of the lowest energy structures. © 2015 Kerpedjiev et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

  11. Studying Pore Structure of Nonwovens with 3D Imaging and Modeling Permeability

    NASA Astrophysics Data System (ADS)

    Baradari, Mehdi Gholipour

    Nonwovens are classified as a porous material and pore structure is named as the most important and complex feature of them. Since pore structure is out of control during any nonwovens manufacturing processes, many attempts have been made to measure the major characteristics of a pore network including: pore size, pore volume, pore surface area and pore shape. Among all pore characteristics, pore size due to its significant influence on many nonwovens applications such as filtration is counted as the most significant one. Generally, experiment, theoretical modeling and image analysis are the most common methods to measure pore size of nonwovens. Normally, pores in nonwovens make many convergences and divergences along the length and for this reason, many pore diameters could be assigned for a media. Due to inefficiency of the aforementioned techniques to measure all these diameters, they are not precise enough to study pore structure. The initial objective of this research is obtaining information of the pore structure, especially pore sizes, by applying image analysis techniques to a 3D image of nonwovens obtained through 3D imaging techniques such as DVI and micro CT. This 3D structure of the nonwoven media will be transformed to a graph, employing skeletonization through AvizoRTM software. The obtained graph exhibits topology, shape and connectivity of the pore structure for the utilized nonwoven. In this graph, each node and link would be a representative for pores intersection and body of pore, respectively. Saving the information of this graph results to some matrices/vectors including nodes coordinated, connectivity and nodes thickness, which exhibits the pore size. Therefore, all the pore sizes available in the structure will be extracted through this method. As expected, the information obtained from pore network is very complex consisting many numbers, so analyse them would be very difficult. Therefore, it was tried to use the saved information to model

  12. 3D modeling method for computer animate based on modified weak structured light method

    NASA Astrophysics Data System (ADS)

    Xiong, Hanwei; Pan, Ming; Zhang, Xiangwei

    2010-11-01

    A simple and affordable 3D scanner is designed in this paper. Three-dimensional digital models are playing an increasingly important role in many fields, such as computer animate, industrial design, artistic design and heritage conservation. For many complex shapes, optical measurement systems are indispensable to acquiring the 3D information. In the field of computer animate, such an optical measurement device is too expensive to be widely adopted, and on the other hand, the precision is not as critical a factor in that situation. In this paper, a new cheap 3D measurement system is implemented based on modified weak structured light, using only a video camera, a light source and a straight stick rotating on a fixed axis. For an ordinary weak structured light configuration, one or two reference planes are required, and the shadows on these planes must be tracked in the scanning process, which destroy the convenience of this method. In the modified system, reference planes are unnecessary, and size range of the scanned objects is expanded widely. A new calibration procedure is also realized for the proposed method, and points cloud is obtained by analyzing the shadow strips on the object. A two-stage ICP algorithm is used to merge the points cloud from different viewpoints to get a full description of the object, and after a series of operations, a NURBS surface model is generated in the end. A complex toy bear is used to verify the efficiency of the method, and errors range from 0.7783mm to 1.4326mm comparing with the ground truth measurement.

  13. NACr14: A 3D model for the crustal structure of the North American Continent

    NASA Astrophysics Data System (ADS)

    Tesauro, Magdala; Kaban, Mikhail K.; Mooney, Walter D.; Cloetingh, Sierd

    2014-09-01

    Based on the large number of crustal seismic experiments carried out in the last decades we create NACr14, a 3D crustal model of the North American continent at a resolution of 1° × 1°. We present maps of thickness and average velocities of the main layers that comprise the North American crystalline crust, obtained from the most recent seismic crustal models within the USGS crustal structure database. However, the crustal data are unevenly distributed and in some cases discrepancies exist between published models. In order to construct a consistent 3D crustal model with three layers in the crystalline crust, we refrained from a direct interpolation of the crustal seismic parameters in the database. Instead, we implemented the following sequence of steps: 1. Definition of the geometry of the main tectonic provinces of North America; 2. Selection and evaluation of the reliability of seismic crustal models in the database; 3. Estimation of the P-wave seismic velocity and thickness of the upper, middle and lower crust for each tectonic province; 4. Estimation of the interpolated Pn velocity distribution. The resulting average velocity of the crystalline crust is mostly consistent with that of the seismic points. The main variations of the structure of the crystalline crust of North America displayed in the model can be related to its tectonic evolution. The model, available in a digital form, can be used in various geophysical applications, such as the correction for the crustal effects in gravity and seismic tomography and models of dynamic topography, in order to detect heterogeneities characterizing the underlying upper mantle.

  14. Automatic Prediction of Protein 3D Structures by Probabilistic Multi-template Homology Modeling

    PubMed Central

    Meier, Armin; Söding, Johannes

    2015-01-01

    Homology modeling predicts the 3D structure of a query protein based on the sequence alignment with one or more template proteins of known structure. Its great importance for biological research is owed to its speed, simplicity, reliability and wide applicability, covering more than half of the residues in protein sequence space. Although multiple templates have been shown to generally increase model quality over single templates, the information from multiple templates has so far been combined using empirically motivated, heuristic approaches. We present here a rigorous statistical framework for multi-template homology modeling. First, we find that the query proteins’ atomic distance restraints can be accurately described by two-component Gaussian mixtures. This insight allowed us to apply the standard laws of probability theory to combine restraints from multiple templates. Second, we derive theoretically optimal weights to correct for the redundancy among related templates. Third, a heuristic template selection strategy is proposed. We improve the average GDT-ha model quality score by 11% over single template modeling and by 6.5% over a conventional multi-template approach on a set of 1000 query proteins. Robustness with respect to wrong constraints is likewise improved. We have integrated our multi-template modeling approach with the popular MODELLER homology modeling software in our free HHpred server http://toolkit.tuebingen.mpg.de/hhpred and also offer open source software for running MODELLER with the new restraints at https://bitbucket.org/soedinglab/hh-suite. PMID:26496371

  15. Automatic Prediction of Protein 3D Structures by Probabilistic Multi-template Homology Modeling.

    PubMed

    Meier, Armin; Söding, Johannes

    2015-10-01

    Homology modeling predicts the 3D structure of a query protein based on the sequence alignment with one or more template proteins of known structure. Its great importance for biological research is owed to its speed, simplicity, reliability and wide applicability, covering more than half of the residues in protein sequence space. Although multiple templates have been shown to generally increase model quality over single templates, the information from multiple templates has so far been combined using empirically motivated, heuristic approaches. We present here a rigorous statistical framework for multi-template homology modeling. First, we find that the query proteins' atomic distance restraints can be accurately described by two-component Gaussian mixtures. This insight allowed us to apply the standard laws of probability theory to combine restraints from multiple templates. Second, we derive theoretically optimal weights to correct for the redundancy among related templates. Third, a heuristic template selection strategy is proposed. We improve the average GDT-ha model quality score by 11% over single template modeling and by 6.5% over a conventional multi-template approach on a set of 1000 query proteins. Robustness with respect to wrong constraints is likewise improved. We have integrated our multi-template modeling approach with the popular MODELLER homology modeling software in our free HHpred server http://toolkit.tuebingen.mpg.de/hhpred and also offer open source software for running MODELLER with the new restraints at https://bitbucket.org/soedinglab/hh-suite.

  16. Representing geometric structures in 3D tomography soil images: Application to pore-space modeling

    NASA Astrophysics Data System (ADS)

    Monga, Olivier; Ndeye Ngom, Fatou; François Delerue, Jean

    2007-09-01

    Only in the last decade have geoscientists started to use 3D computed tomography (CT) images of soil for better understanding and modeling of soil properties. In this paper, we propose one of the first approaches to allow the definition and computation of stable (intrinsic) geometric representations of structures in 3D CT soil images. This addresses the open problem set by the description of volume shapes from discrete traces without any a priori information. The basic concept involves representing the volume shape by a piecewise approximation using simple volume primitives (bowls, cylinders, cones, etc.). This typical representation is assumed to optimize a criterion ensuring its stability. This criterion includes the representation scale, which characterizes the trade-off between the fitting error and the number of patches. We also take into account the preservation of topological properties of the initial shape: the number of connected components, adjacency relationships, etc. We propose an efficient computation method for this piecewise approximation using cylinders or bowls. For cylinders, we use optimal region growing in a valuated adjacency graph that represents the primitives and their adjacency relationships. For bowls, we compute a minimal set of Delaunay spheres recovering the skeleton. Our method is applied to modeling of a coarse pore space extracted from 3D CT soil images. The piecewise bowls approximation gives a geometric formalism corresponding to the intuitive notion of pores and also an efficient way to compute it. This geometric and topological representation of coarse pore space can be used, for instance, to simulate biological activity in soil.

  17. The lithospheric-scale 3D structural configuration of the North Alpine Foreland Basin constrained by gravity modelling and the calculation of the 3D load distribution

    NASA Astrophysics Data System (ADS)

    Przybycin, Anna M.; Scheck-Wenderoth, Magdalena; Schneider, Michael

    2014-05-01

    The North Alpine Foreland Basin is situated in the northern front of the European Alps and extends over parts of France, Switzerland, Germany and Austria. It formed as a wedge shaped depression since the Tertiary in consequence of the Euro - Adriatic continental collision and the Alpine orogeny. The basin is filled with clastic sediments, the Molasse, originating from erosional processes of the Alps and underlain by Mesozoic sedimentary successions and a Paleozoic crystalline crust. For our study we have focused on the German part of the basin. To investigate the deep structure, the isostatic state and the load distribution of this region we have constructed a 3D structural model of the basin and the Alpine area using available depth and thickness maps, regional scale 3D structural models as well as seismic and well data for the sedimentary part. The crust (from the top Paleozoic down to the Moho (Grad et al. 2008)) has been considered as two-parted with a lighter upper crust and a denser lower crust; the partition has been calculated following the approach of isostatic equilibrium of Pratt (1855). By implementing a seismic Lithosphere-Asthenosphere-Boundary (LAB) (Tesauro 2009) the crustal scale model has been extended to the lithospheric-scale. The layer geometry and the assigned bulk densities of this starting model have been constrained by means of 3D gravity modelling (BGI, 2012). Afterwards the 3D load distribution has been calculated using a 3D finite element method. Our results show that the North Alpine Foreland Basin is not isostatically balanced and that the configuration of the crystalline crust strongly controls the gravity field in this area. Furthermore, our results show that the basin area is influenced by varying lateral load differences down to a depth of more than 150 km what allows a first order statement of the required compensating horizontal stress needed to prevent gravitational collapse of the system. BGI (2012). The International

  18. High-resolution 3D seismic model of the crustal and uppermost mantle structure in Poland

    NASA Astrophysics Data System (ADS)

    Grad, Marek; Polkowski, Marcin; Ostaficzuk, Stanisław R.

    2016-01-01

    In the area of Poland a contact between the Precambrian and Phanerozoic Europe and the Carpathians has a complicated structure and a complex P-wave velocity of the sedimentary cover, crystalline crust, Moho depth and the uppermost mantle. The geometry of the uppermost several kilometers of sediments is relatively well recognized from over 100,000 boreholes. The vertical seismic profiling (VSP) from 1188 boreholes provided detailed velocity data for regional tectonic units and for stratigraphic successions from Permian to the Tertiary and Quaternary deposits. These data, however, do not provide information about the velocity and basement depth in the central part of the Trans-European suture zone (TESZ) and in the Carpathians. So, the data set is supplemented by 2D velocity models from 32 deep seismic sounding refraction profiles which also provide information about the crust and uppermost mantle. Together with the results of other methods: vertical seismic profiling, magnetotelluric, allow for the creation of a detailed, high-resolution 3D model for the entire Earth's crust and the uppermost mantle down to a depth of 60 km. The thinnest sedimentary cover in the Mazury-Belarus anteclise is only 0.3 to 1 km thick, which increases to 7 to 8 km along the East European Craton (EEC) margin, and 9 to 12 km in the TESZ. The Variscan domain is characterized by a 1-4 km thick sedimentary cover, while the Carpathians are characterized by very thick sedimentary layers, up to about 20 km. The crystalline crust is differentiated and has a layered structure. The crust beneath the West European Platform (WEP; Variscan domain) is characterized by P-wave velocities of 5.8-6.6 km/s. The upper and middle crusts beneath the EEC are characterized by velocities of 6.1-6.6 km/s, and are underlain by a high velocity lower crust with a velocity of about 7 km/s. A general decrease in velocity is observed from the older to the younger tectonic domains. The TESZ is associated with a steep dip

  19. Computerized modeling techniques predict the 3D structure of H₄R: facts and fiction.

    PubMed

    Zaid, Hilal; Ismael-Shanak, Siba; Michaeli, Amit; Rayan, Anwar

    2012-01-01

    The functional characterization of proteins presents a daily challenge r biochemical, medical and computational sciences, especially when the structures are undetermined empirically, as in the case of the Histamine H4 Receptor (H₄R). H₄R is a member of the GPCR superfamily that plays a vital role in immune and inflammatory responses. To date, the concept of GPCRs modeling is highlighted in textbooks and pharmaceutical pamphlets, and this group of proteins has been the subject of almost 3500 publications in the scientific literature. The dynamic nature of determining the GPCRs structure was elucidated through elegant and creative modeling methodologies, implemented by many groups around the world. H₄R which belongs to the GPCR family was cloned in 2000; understandably, its biological activity was reported only 65 times in pubmed. Here we attempt to cover the fundamental concepts of H₄R structure modeling and its implementation in drug discovery, especially those that have been experimentally tested and to highlight some ideas that are currently being discussed on the dynamic nature of H₄R and GPCRs computerized techniques for 3D structure modeling.

  20. 3D WHOLE-PROMINENCE FINE STRUCTURE MODELING. II. PROMINENCE EVOLUTION

    SciTech Connect

    Gunár, Stanislav; Mackay, Duncan H.

    2015-10-20

    We use the new three-dimensional (3D) whole-prominence fine structure model to study the evolution of prominences and their fine structures in response to changes in the underlying photospheric magnetic flux distribution. The applied model combines a detailed 3D prominence magnetic field configuration with a realistic description of the prominence plasma distributed along multiple fine structures. In addition, we utilize an approximate Hα visualization technique to study the evolution of the visible cool prominence plasma both in emission (prominence) and absorption (filament). We show that the initial magnetic field configuration of the modeled prominence is significantly disturbed by the changing position of a single polarity of a magnetic bipole as the bipole is advected toward the main body of the filament. This leads to the creation of a barb, which becomes the dominant feature visible in the synthetic Hα images of both the prominence and filament views. The evolution of the bipole also creates conditions that lead to the disappearance and reappearance of large portions of the main body. We also show that an arch-like region containing a dark void (a bubble) can be naturally produced in the synthetic prominence Hα images. While not visible in terms of the magnetic field lines, it is due to a lack of Hα emission from low-pressure, low-density plasma located in shallow magnetic dips lying along the lines of sight intersecting the dark void. In addition, a quasi-vertical small-scale feature consisting of short and deep dips, piled one above the other, is produced.

  1. 3D QSAR models built on structure-based alignments of Abl tyrosine kinase inhibitors.

    PubMed

    Falchi, Federico; Manetti, Fabrizio; Carraro, Fabio; Naldini, Antonella; Maga, Giovanni; Crespan, Emmanuele; Schenone, Silvia; Bruno, Olga; Brullo, Chiara; Botta, Maurizio

    2009-06-01

    Quality QSAR: A combination of docking calculations and a statistical approach toward Abl inhibitors resulted in a 3D QSAR model, the analysis of which led to the identification of ligand portions important for affinity. New compounds designed on the basis of the model were found to have very good affinity for the target, providing further validation of the model itself.The X-ray crystallographic coordinates of the Abl tyrosine kinase domain in its active, inactive, and Src-like inactive conformations were used as targets to simulate the binding mode of a large series of pyrazolo[3,4-d]pyrimidines (known Abl inhibitors) by means of GOLD software. Receptor-based alignments provided by molecular docking calculations were submitted to a GRID-GOLPE protocol to generate 3D QSAR models. Analysis of the results showed that the models based on the inactive and Src-like inactive conformations had very poor statistical parameters, whereas the sole model based on the active conformation of Abl was characterized by significant internal and external predictive ability. Subsequent analysis of GOLPE PLS pseudo-coefficient contour plots of this model gave us a better understanding of the relationships between structure and affinity, providing suggestions for the next optimization process. On the basis of these results, new compounds were designed according to the hydrophobic and hydrogen bond donor and acceptor contours, and were found to have improved enzymatic and cellular activity with respect to parent compounds. Additional biological assays confirmed the important role of the selected compounds as inhibitors of cell proliferation in leukemia cells.

  2. Modeling the effects of 3-D slab geometry and oblique subduction on subduction zone thermal structure

    NASA Astrophysics Data System (ADS)

    Wada, I.; Wang, K.; He, J.

    2013-12-01

    In this study, we revisit the effects of along-strike variation in slab geometry and oblique subduction on subduction zone thermal structures. Along-strike variations in slab dip cause changes in the descending rate of the slab and generate trench-parallel pressure gradients that drive trench-parallel mantle flow (e.g., Kneller and van Keken, 2007). Oblique subduction also drives trench-parallel mantle flow. In this study, we use a finite element code PGCtherm3D and examine a range of generic subduction geometries and parameters to investigate the effects of the above two factors. This exercise is part of foundational work towards developing detailed 3-D thermal models for NE Japan, Nankai, and Cascadia to better constrain their 3-D thermal structures and to understand the role of temperature in controlling metamorphic, seismogenic, and volcanic processes. The 3-D geometry of the subducting slabs in the forearc and arc regions are well delineated at these three subduction zones. Further, relatively large compilations of surface heat flow data at these subduction zones make them excellent candidates for this study. At NE Japan, a megathrust earthquake occurred on March 11, 2011; at Nankai and Cascadia, there has been a great effort to constrain the scale of the next subduction thrust earthquake for the purpose of disaster prevention. Temperature influences the slip behavior of subduction faults by (1) affecting the rheology of the interface material and (2) controlling dehydration reactions, which can lead to elevated pore fluid pressure. Beyond the depths of subduction thrust earthquakes, the thermal structure is affected strongly by the pattern of mantle wedge flow. This flow is driven by viscous coupling between the subducting slab and the overriding mantle, and it brings in hot flowing mantle into the wedge. The trench-ward (up-dip) extent of the slab-mantle coupling is thus a key factor that controls the thermal structure. Slab-mantle decoupling at shallow

  3. Salt as a 3D element in structural modelling - example from the Central European Basin System

    NASA Astrophysics Data System (ADS)

    Maystrenko, Y. P.; Scheck-Wenderoth, M.; Bayer, U.

    2010-12-01

    The Central European Basin System (CEBS) covers the northern part of Central and Western Europe and contains up to 12 km of Permian to Cenozoic deposits. Initiated in the Early Permian, the Central European Basin System accumulated Lower Permian clastics overlain by significant amount of Upper Permian (Zechstein) salt. Post-Permian differentiation of the basin system was controlled by several phases of tectonic activity. These tectonic phases not only provoked regional shifts in subsidence and erosion but also triggered movements of the Upper Permian (Zechstein) salt. Salt rise strongly influenced the Meso-Cenozoic structural evolution in terms of mechanical decoupling of the sedimentary cover from its basement. As a result of several phases of salt tectonics, the CEBS displays a wide variety of salt structures (walls, diapirs and pillows). In order to investigate the interaction of salt movements, deposition and tectonics, the 3D structural model of the CEBS has been constructed covering the entire salt basin (Northern and Southern Permian basins). Seismic interpretation and 3D backstripping have been used to investigate both the present-day structure and the evolution of the CEBS. 3D backstripping includes 3D salt redistribution in response to the changing load conditions in the salt cover. The results of 3D modelling of salt movements and seismic data indicate that the primary initiation of salt movements occurred during the Triassic. The Triassic regional extensional event initiated a phase of salt movements within the coeval depocenters of the CEBS, such as the Glueckstadt Graben, the Horn Graben, the Fjerritslev Trough and the adjacent Himmerland Graben in Denmark, as well as the Polish Basin. The Early Triassic (Buntsandstein) and the Late Triassic (Middle-Late Keuper) extensional events triggered strongest salt movements within the central part of the Glueckstadt Graben. During the Late Jurassic-Early Cretaceous, major erosion regionally truncated the study

  4. Simulation of instrumental intensities in the Tokyo Metropolitan area using a 3D attenuation structure model.

    NASA Astrophysics Data System (ADS)

    Panayotopoulos, Y.; Hirata, N.; Sakai, S.; Nakagawa, S.; Kasahara, K.

    2015-12-01

    In recent years the development of dense seismic networks in Japan has enabled high quality observations of instrumental intensities. However, the distribution of intensities of historical earthquakes can only be retrieved by the damage reports on historical documents. Their epicenter and magnitude can be roughly estimated from the intensity distribution, assuming that seismic intensity decays with distance. This approximation is not always accurate, since the amplitude of short period ground motion decays with focal distance and is affected by the 3D attenuation structure along the path and in addition displays frequency dependence. In order to estimate the location and size of a large historical earthquake, we need to accurately simulate the seismic intensity distribution, accounting for non linear attenuation of seismic waves along the path. The instrumental seismic intensities inside the Kanto basin observed at the Tokyo Metropolitan Seismic Observation network (MeSO-net) and Hi-net stations display unusual distribution patterns, with peak intensities observed several km away from the epicenter rather than at the stations closer to it. In order to understand the source of this intensity distribution, we estimated the theoretical instrumental intensities using a 3D attenuation structure and compare it to the observed intensity distribution. We first estimated a 3D attenuation structure using the spectral decay of seismic waves, by fitting the observed seismic wave spectrum to a theoretical spectrum using an ω2 model. The obtained model suggests Qs values of 50˜100 inside the Kanto basin and low Qs values < 300 in the area where the Philippine Sea plate meets the upper part of the Pacific plate. We then use an ω2 model in order to estimate the source acceleration spectrum of several earthquakes occurring below the Kanto basin at depths ranging 30~80 km. Our simulation shows that earthquakes occurring on the Pacific plate pass through the low Qs area inside the

  5. Transition zone structure beneath NE China from 3D waveform modelling: Subduction related plumes

    NASA Astrophysics Data System (ADS)

    Tang, Y.; Grand, S. P.; Niu, F.

    2013-12-01

    Seismic tomography is currently used to image deep structure on global and local scales. However, tomography inversions usually underestimate amplitudes and likely cannot resolve narrow slow anomalies in the deep mantle. Careful modelling of waveform distortions has the potential to provide better constraints on small scale anomalies in the mantle. We observed strong waveform distortions from several earthquakes that propagated through a low velocity anomaly in the mantle transition zone beneath the Changbaishan volcanic center, Northeast China. The slow anomaly was recently found by tomography results using the NECESSArray. For each earthquake, there exists a cluster of stations whose S-wave amplitude is substantially higher than the other stations. Also, at the stations near the edges of the cluster, the recorded S waves become more complex, usually featuring two pulses with smaller amplitude. We used the spectral-element method (SPECFEM3D) to construct 3D waveforms using the tomographic model as a starting input model. Synthetic modeling indicated that the observed large amplitude and double arrivals for each cluster can be explained by a strong low velocity anomaly with a diameter of ~200 km surrounded by high velocities in the transition zone. The velocity contrast between the slow anomaly and the surrounding medium is at least 8%, which is double that found in the original tomographic model. The large velocity contrast (8%) cannot be the velocity contrast between the slab and normal transition zone mantle because if this were the case a travel time misfit with observed data to the west would result in. We speculate that the slow anomaly is a manifestation of a return flow upwelling through a slab gap in the mantle transition zone that feeds Changbaishan volcanism. The upwelling mantle is likely hot, and the heat source may come from warm, buoyant sub-lithospheric mantle entrained with the sinking lithosphere that requires an opening to rise.

  6. Deep structure of the Argentine margin inferred from 3D gravity and temperature modelling, Colorado Basin

    NASA Astrophysics Data System (ADS)

    Autin, J.; Scheck-Wenderoth, M.; Götze, H.-J.; Reichert, C.; Marchal, D.

    2016-04-01

    Following previous work on the Colorado Basin using a 3D crustal structural model, we now investigate the presence of lower crustal bodies at the base of the crust using 3D lithospheric gravity modelling and calculations of the conductive thermal field. Our first study highlighted two fault directions and depocentres associated with thinned crust (NW-SE in the West and NE-SW at the distal margin). Fault relative chronology argues for two periods of extension: (1) NW-SE faulting and thinning in the western Colorado Basin and (2) NE-SW faulting and thinning related to the continental breakup and formation of the NE-SW-striking volcanic margins of the Atlantic Ocean. In this study, the geometry of modelled high-density Lower Crustal Bodies (LCBs) enables the reproduction of the gravimetric field as well as of the temperature measured in wells down to 4500 m. The modelled LCBs correlate with geological observations: (1) NW-SE LCBs below the deepest depocentres in the West, (2) NE-SW LCBs below the distal margin faults and the seaward dipping reflectors. Thus the proposed poly-phased evolution of the margin could as well correspond to two emplacement phases of the LCBs. The calculated conductive thermal field fits the measured temperatures best if the thermal properties (thermal conductivity and radiogenic heat production) assigned to the LCBs correspond to either high-grade metamorphic rocks or to mafic magmatic intrusions. To explain the possible lithology of the LCBs, we propose that the two successive phases of extension are accompanied by magma supply, emplaced (1) in the thinnest crust below the older NW-SE depocentres, then (2) along the NE-SW continentward boundary of the distal margin and below the volcanic seaward dipping reflectors. The South African conjugate margin records only the second NE-SW event and we discuss hypotheses which could explain these differences between the conjugate margins.

  7. 3D Modelling of Inaccessible Areas using UAV-based Aerial Photography and Structure from Motion

    NASA Astrophysics Data System (ADS)

    Obanawa, Hiroyuki; Hayakawa, Yuichi; Gomez, Christopher

    2014-05-01

    In hardly accessible areas, the collection of 3D point-clouds using TLS (Terrestrial Laser Scanner) can be very challenging, while airborne equivalent would not give a correct account of subvertical features and concave geometries like caves. To solve such problem, the authors have experimented an aerial photography based SfM (Structure from Motion) technique on a 'peninsular-rock' surrounded on three sides by the sea at a Pacific coast in eastern Japan. The research was carried out using UAS (Unmanned Aerial System) combined with a commercial small UAV (Unmanned Aerial Vehicle) carrying a compact camera. The UAV is a DJI PHANTOM: the UAV has four rotors (quadcopter), it has a weight of 1000 g, a payload of 400 g and a maximum flight time of 15 minutes. The camera is a GoPro 'HERO3 Black Edition': resolution 12 million pixels; weight 74 g; and 0.5 sec. interval-shot. The 3D model has been constructed by digital photogrammetry using a commercial SfM software, Agisoft PhotoScan Professional®, which can generate sparse and dense point-clouds, from which polygonal models and orthophotographs can be calculated. Using the 'flight-log' and/or GCPs (Ground Control Points), the software can generate digital surface model. As a result, high-resolution aerial orthophotographs and a 3D model were obtained. The results have shown that it was possible to survey the sea cliff and the wave cut-bench, which are unobservable from land side. In details, we could observe the complexity of the sea cliff that is nearly vertical as a whole while slightly overhanging over the thinner base. The wave cut bench is nearly flat and develops extensively at the base of the cliff. Although there are some evidences of small rockfalls at the upper part of the cliff, there is no evidence of very recent activity, because no fallen rock exists on the wave cut bench. This system has several merits: firstly lower cost than the existing measuring methods such as manned-flight survey and aerial laser

  8. 3D-graphite structure

    SciTech Connect

    Belenkov, E. A. Ali-Pasha, V. A.

    2011-01-15

    The structure of clusters of some new carbon 3D-graphite phases have been calculated using the molecular-mechanics methods. It is established that 3D-graphite polytypes {alpha}{sub 1,1}, {alpha}{sub 1,3}, {alpha}{sub 1,5}, {alpha}{sub 2,1}, {alpha}{sub 2,3}, {alpha}{sub 3,1}, {beta}{sub 1,2}, {beta}{sub 1,4}, {beta}{sub 1,6}, {beta}{sub 2,1}, and {beta}{sub 3,2} consist of sp{sup 2}-hybridized atoms, have hexagonal unit cells, and differ in regards to the structure of layers and order of their alternation. A possible way to experimentally synthesize new carbon phases is proposed: the polymerization and carbonization of hydrocarbon molecules.

  9. Disulfide Connectivity Prediction Based on Modelled Protein 3D Structural Information and Random Forest Regression.

    PubMed

    Yu, Dong-Jun; Li, Yang; Hu, Jun; Yang, Xibei; Yang, Jing-Yu; Shen, Hong-Bin

    2015-01-01

    Disulfide connectivity is an important protein structural characteristic. Accurately predicting disulfide connectivity solely from protein sequence helps to improve the intrinsic understanding of protein structure and function, especially in the post-genome era where large volume of sequenced proteins without being functional annotated is quickly accumulated. In this study, a new feature extracted from the predicted protein 3D structural information is proposed and integrated with traditional features to form discriminative features. Based on the extracted features, a random forest regression model is performed to predict protein disulfide connectivity. We compare the proposed method with popular existing predictors by performing both cross-validation and independent validation tests on benchmark datasets. The experimental results demonstrate the superiority of the proposed method over existing predictors. We believe the superiority of the proposed method benefits from both the good discriminative capability of the newly developed features and the powerful modelling capability of the random forest. The web server implementation, called TargetDisulfide, and the benchmark datasets are freely available at: http://csbio.njust.edu.cn/bioinf/TargetDisulfide for academic use.

  10. 3D modeling of soil structure in urban groundwater areas: case studies in Kolpene, Rovaniemi, Finland

    NASA Astrophysics Data System (ADS)

    Kupila, Juho

    2015-04-01

    3D modeling of groundwater areas is an important research method in groundwater surveys. Model of geological soil structure improves the knowledge of linkage between land use planning and groundwater protection. Results can be used as base information when developing the water supply services and anticipating and performing the measures needed in case of environmental accidents. Also, collected information is utilized when creating the groundwater flow model. In Finland, structure studies have been conducted in cooperation (among others) with the municipalities and local water suppliers and with the authorities from the Centre for Economic Development, Transport and the Environment. Geological Survey of Finland carries out project "Structure studies in Kolpene groundwater area" in Rovaniemi, Finnish Lapland. Study site is located in northern Finland, in the vicinity of the city center of Rovaniemi. Extent of the area is about 13 square kilometers and there are lots of urban residential areas and other human activities. The objective of this project is to determine the geological structure of the Kolpene groundwater area so that the results can be used to estimate the validity of the present exclusion area and possible risks to the groundwater caused by the land use. Soil layers of the groundwater area are studied by means of collecting information by heavy drilling, geophysical surveying (ground penetrating radar and gravimeter measurements) and water sampling from the installed observation pipes. Also the general geological and hydrological mappings are carried out. Main results which will be produced are: 1) the model of the bedrock surface, 2) the model of the surface of the ground water and flow directions, 3) the thickness of ground water saturated soil layers and 4) location and main characteristics of the soil layers which are significant to the ground water conditions. The preparing studies have been started at the end of 2013 and the results will be

  11. Robust near-infrared structured light scanning for 3D human model reconstruction

    NASA Astrophysics Data System (ADS)

    Fu, Bo; Yang, Ruigang

    2014-03-01

    In this paper we present a novel sensing system, robust Near-infrared Structured Light Scanning (NIRSL) for three-dimensional human model scanning application. Human model scanning due to its nature of various hair and dress appearance and body motion has long been a challenging task. Previous structured light scanning methods typically emitted visible coded light patterns onto static and opaque objects to establish correspondence between a projector and a camera for triangulation. In the success of these methods rely on scanning objects with proper reflective surface for visible light, such as plaster, light colored cloth. Whereas for human model scanning application, conventional methods suffer from low signal to noise ratio caused by low contrast of visible light over the human body. The proposed robust NIRSL, as implemented with the near infrared light, is capable of recovering those dark surfaces, such as hair, dark jeans and black shoes under visible illumination. Moreover, successful structured light scan relies on the assumption that the subject is static during scanning. Due to the nature of body motion, it is very time sensitive to keep this assumption in the case of human model scan. The proposed sensing system, by utilizing the new near-infrared capable high speed LightCrafter DLP projector, is robust to motion, provides accurate and high resolution three-dimensional point cloud, making our system more efficient and robust for human model reconstruction. Experimental results demonstrate that our system is effective and efficient to scan real human models with various dark hair, jeans and shoes, robust to human body motion and produces accurate and high resolution 3D point cloud.

  12. Fluid-structure interaction and structural analyses using a comprehensive mitral valve model with 3D chordal structure.

    PubMed

    Toma, Milan; Einstein, Daniel R; Bloodworth, Charles H; Cochran, Richard P; Yoganathan, Ajit P; Kunzelman, Karyn S

    2016-06-25

    Over the years, three-dimensional models of the mitral valve have generally been organized around a simplified anatomy. Leaflets have been typically modeled as membranes, tethered to discrete chordae typically modeled as one-dimensional, non-linear cables. Yet, recent, high-resolution medical images have revealed that there is no clear boundary between the chordae and the leaflets. In fact, the mitral valve has been revealed to be more of a webbed structure whose architecture is continuous with the chordae and their extensions into the leaflets. Such detailed images can serve as the basis of anatomically accurate, subject-specific models, wherein the entire valve is modeled with solid elements that more faithfully represent the chordae, the leaflets, and the transition between the two. These models have the potential to enhance our understanding of mitral valve mechanics and to re-examine the role of the mitral valve chordae, which heretofore have been considered to be 'invisible' to the fluid and to be of secondary importance to the leaflets. However, these new models also require a rethinking of modeling assumptions. In this study, we examine the conventional practice of loading the leaflets only and not the chordae in order to study the structural response of the mitral valve apparatus. Specifically, we demonstrate that fully resolved 3D models of the mitral valve require a fluid-structure interaction analysis to correctly load the valve even in the case of quasi-static mechanics. While a fluid-structure interaction mode is still more computationally expensive than a structural-only model, we also show that advances in GPU computing have made such models tractable. Copyright © 2016 John Wiley & Sons, Ltd.

  13. Secondary structure and 3D homology modeling of swine leukocyte antigen class 2 (SLA-2) molecules.

    PubMed

    Gao, Feng-Shan; Xu, Chong-bo; Long, Yi-hou; Xia, Chun

    2009-01-01

    No information to date is available to elucidate the structure of swine leukocyte antigen class I (SLA-I) molecule which is comprised by a heavy chain of SLA-I non-covalently associated with a light chain, beta(2)-microglobulin (beta(2)m) proteins. Presently, one of SLA-I gene SLA-2 and beta(2)m gene were expressed as soluble maltose binding proteins (MBP-proteins) in a pMAL-p2X/Escherichia coli TB1 system and identified by western blotting with anti-MBP polyclonal antibodies. The expressed proteins MBP-SLA-2 and MBP-beta(2)m were purified on amylose affinity columns followed by DEAE-Sepharose. The purified products were cleaved by Factor Xa, respectively, and the interest of proteins SLA-2 and beta(2)m were purified on amylose affinity columns followed by separation from MBP on DEAE-Sepharose. The secondary structures of SLA-2 and beta(2)m were analyzed by circular dichroism (CD) spectrophotometry. The three-dimensional (3D) structure of their peptide-binding domain (PBD) was modeled-based sequence homology. The content of the alpha-helix, beta-sheet, turn, and random coil in the SLA-2 protein were 76, 95, 36, and 67aa, respectively. In the 98aa of beta(2)m, the contents of the alpha-helix, beta-sheet, turn, and random coil were 0, 45, 8, and 45aa, respectively. The SLA-2 protein displayed a typical alpha-helix structure while beta(2)m protein displayed a typical beta-sheet structure. Homology modeling of the SLA-2 and beta(2)m proteins demonstrated similarities with the structure of human and mouse MHC (major histocompatibility complex) class I proteins.

  14. An efficient finite-element algorithm for 3D layered complex structure modelling.

    PubMed

    Sahalos, J N; Kyriacou, G A; Vafiadis, E

    1994-05-01

    In this paper an efficient finite-element method (FEM) algorithm for complicated three-dimensional (3D) layered type models has been developed. Its unique feature is that it can handle, with memory requirements within the abilities of a simple PC, arbitrarily shaped 3D elements. This task is achieved by storing only the non-zero coefficients of the sparse FEM system of equations. The algorithm is applied to the solution of the Laplace equation in models with up to 79 layers of trilinear general hexahedron elements. The system of equations is solved with the Gauss-Seidel iterative technique.

  15. Chemical Structure-Biological Activity Models for Pharmacophores' 3D-Interactions.

    PubMed

    Putz, Mihai V; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta

    2016-07-08

    Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners' (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions.

  16. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

    PubMed Central

    Putz, Mihai V.; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta

    2016-01-01

    Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions. PMID:27399692

  17. Model-based segmentation and quantification of subcellular structures in 2D and 3D fluorescent microscopy images

    NASA Astrophysics Data System (ADS)

    Wörz, Stefan; Heinzer, Stephan; Weiss, Matthias; Rohr, Karl

    2008-03-01

    We introduce a model-based approach for segmenting and quantifying GFP-tagged subcellular structures of the Golgi apparatus in 2D and 3D microscopy images. The approach is based on 2D and 3D intensity models, which are directly fitted to an image within 2D circular or 3D spherical regions-of-interest (ROIs). We also propose automatic approaches for the detection of candidates, for the initialization of the model parameters, and for adapting the size of the ROI used for model fitting. Based on the fitting results, we determine statistical information about the spatial distribution and the total amount of intensity (fluorescence) of the subcellular structures. We demonstrate the applicability of our new approach based on 2D and 3D microscopy images.

  18. 3D Models of Immunotherapy

    Cancer.gov

    This collaborative grant is developing 3D models of both mouse and human biology to investigate aspects of therapeutic vaccination in order to answer key questions relevant to human cancer immunotherapy.

  19. 3D Printing of Molecular Models

    ERIC Educational Resources Information Center

    Gardner, Adam; Olson, Arthur

    2016-01-01

    Physical molecular models have played a valuable role in our understanding of the invisible nano-scale world. We discuss 3D printing and its use in producing models of the molecules of life. Complex biomolecular models, produced from 3D printed parts, can demonstrate characteristics of molecular structure and function, such as viral self-assembly,…

  20. 3D Printing of Molecular Models

    ERIC Educational Resources Information Center

    Gardner, Adam; Olson, Arthur

    2016-01-01

    Physical molecular models have played a valuable role in our understanding of the invisible nano-scale world. We discuss 3D printing and its use in producing models of the molecules of life. Complex biomolecular models, produced from 3D printed parts, can demonstrate characteristics of molecular structure and function, such as viral self-assembly,…

  1. Topology, Structure and Functionality: Analysis, Modelling and Experimentation of Dense Granular Deformation in 2D and 3D

    DTIC Science & Technology

    2015-01-05

    Modelling and Experimentation of Dense Granular Defonnation Sb. GRANT NUMBER in 2D and 3D Sc. PROGRAM ELEMENT NUMBER 611102 6. AUTHORS Sd. PROJECT...Structure and Functionality: Analysis,Modelling and Experimentation of Dense Granular Deformation in 2D and 3D Report Title This project, joint with...none) Enter List of papers submitted or published that acknowledge ARO support from the start of the project to the date of this printing . List the

  2. Vascular stents: Coupling full 3-D with reduced-order structural models

    NASA Astrophysics Data System (ADS)

    Avdeev, I.; Shams, M.

    2010-06-01

    Self-expanding nitinol stents are used to treat peripheral arterial disease. The peripheral arteries are subjected to a combination of mechanical forces such as compression, torsion, bending, and contraction. Most commercially available peripheral self-expanding stents are composed of a series of sub-millimeter V-shaped struts, which are laser-cut from a nitinol tube and surface-treated for better fatigue performance. The numerical stent models must accurately predict location and distribution of local stresses and strains caused by large arterial deformations. Full 3-D finite element non-linear analysis of an entire stent is computationally expensive to the point of being prohibitive, especially for longer stents. Reduced-order models based on beam or shell elements are fairly accurate in capturing global deformations, but are not very helpful in predicting stent failure. We propose a mixed approach that combines the full 3-D model and reduced-order models. Several global-local, full 3-D/reduced-order finite element models of a peripheral self-expanding stent were validated and compared with experimental data. The kinematic constraint method used to couple various elements together was found to be very efficient and easily applicable to commercial FEA codes. The proposed mixed models can be used to accurately predict stent failure based on realistic (patient-specific), non-linear kinematic behavior of peripheral arteries.

  3. Designing stream restoration structures using 3D hydro-morphodynamic numerical modeling

    NASA Astrophysics Data System (ADS)

    Khosronejad, A.; Kozarek, J. L.; Hill, C.; Kang, S.; Plott, R.; Diplas, P.; Sotiropoulos, F.

    2012-12-01

    Efforts to stabilize and restore streams and rivers across the nation have grown dramatically in the last fifteen years, with over $1 billion spent every year since 1990. The development of effective and long-lasting strategies, however, is far from trivial and despite large investments it is estimated that at least 50% of stream restoration projects fail. This is because stream restoration is today more of an art than a science. The lack of physics-based engineering standards for stream restoration techniques is best underscored in the design and installation of shallow, in-stream, low-flow structures, which direct flow away from the banks, protect stream banks from erosion and scour, and increase habitat diversity. Present-day design guidelines for such in-stream structures are typically vague and rely heavily on empirical knowledge and intuition rather than physical understanding of the interactions of the structures the flow and sediment transport processes in the waterway. We have developed a novel computer-simulation based paradigm for designing in stream structures that is based on state-of-the-art 3D hydro-morphodynamic modeling validated with laboratory and field-scale experiments. The numerical model is based on the Curvilinear Immersed Boundary (CURVIB) approach of Kang et al. and Khosronejad et al. (Adv. in Water Res. 2010, 2011), which can simulate flow and sediment transport processes in arbitrarily complex waterways with embedded rock structures. URANS or large-eddy simulation (LES) models are used to simulate turbulence. Transport of bed materials is simulated using the non-equilibrium Exner equation for the bed surface elevation coupled with a transport equation for suspended load. Extensive laboratory and field-scale experiments have been carried out and employed to validate extensively the computational model. The numerical model is used to develop a virtual testing environment within which one or multiple in-stream structures can be embedded in

  4. 3D printing the pterygopalatine fossa: a negative space model of a complex structure.

    PubMed

    Bannon, Ross; Parihar, Shivani; Skarparis, Yiannis; Varsou, Ourania; Cezayirli, Enis

    2017-08-30

    The pterygopalatine fossa is one of the most complex anatomical regions to understand. It is poorly visualized in cadaveric dissection and most textbooks rely on schematic depictions. We describe our approach to creating a low-cost, 3D model of the pterygopalatine fossa, including its associated canals and foramina, using an affordable "desktop" 3D printer. We used open source software to create a volume render of the pterygopalatine fossa from axial slices of a head computerised tomography scan. These data were then exported to a 3D printer to produce an anatomically accurate model. The resulting 'negative space' model of the pterygopalatine fossa provides a useful and innovative aid for understanding the complex anatomical relationships of the pterygopalatine fossa. This model was designed primarily for medical students; however, it will also be of interest to postgraduates in ENT, ophthalmology, neurosurgery, and radiology. The technical process described may be replicated by other departments wishing to develop their own anatomical models whilst incurring minimal costs.

  5. 3D structured illumination microscopy

    NASA Astrophysics Data System (ADS)

    Dougherty, William M.; Goodwin, Paul C.

    2011-03-01

    Three-dimensional structured illumination microscopy achieves double the lateral and axial resolution of wide-field microscopy, using conventional fluorescent dyes, proteins and sample preparation techniques. A three-dimensional interference-fringe pattern excites the fluorescence, filling in the "missing cone" of the wide field optical transfer function, thereby enabling axial (z) discrimination. The pattern acts as a spatial carrier frequency that mixes with the higher spatial frequency components of the image, which usually succumb to the diffraction limit. The fluorescence image encodes the high frequency content as a down-mixed, moiré-like pattern. A series of images is required, wherein the 3D pattern is shifted and rotated, providing down-mixed data for a system of linear equations. Super-resolution is obtained by solving these equations. The speed with which the image series can be obtained can be a problem for the microscopy of living cells. Challenges include pattern-switching speeds, optical efficiency, wavefront quality and fringe contrast, fringe pitch optimization, and polarization issues. We will review some recent developments in 3D-SIM hardware with the goal of super-resolved z-stacks of motile cells.

  6. Nonlinear Numerical Modeling of Shape Control in IGNITOR in the Presence of 3D Structures

    NASA Astrophysics Data System (ADS)

    Albanese, R.; Ambrosino, G.; de Tommasi, G.; Pironti, A.; Rubinacci, G.; Villone, F.; Ramogida, G.; Coppi, B.

    2014-10-01

    IGNITOR is a high field compact machine designed for the investigation of fusion burning plasmas at or close to ignition. The integrated plasma position, shape and current control plays an important role in its safe operation. The analysis of its behavior taking into account nonlinear and 3D effects can be of great interest for assessing its performances. In fact, the system was designed on the basis of an axisymmetric linearized model. To this purpose, we use a computational tool, called CarMa0NL, with the unprecedented capability of simultaneously considering three-dimensional effects of conductors surrounding the plasma and the inherent nonlinearity of the plasma behaviour itself, in the presence of the complex set of circuit equations describing the control system. Preliminary results already lead to the conclusion that the vertical position response is not much influenced by nonlinear and 3D effects, as the vertical stabilization controller is able to ``hide'' the differences in open-loop models. Here we assess the performance of the shape controller, by coupling the nonlinear plasma evolution in the presence of the 3D vessel with ports to the complex circuit dynamics simulating the integrated closed loop control system.

  7. Making Inexpensive 3-D Models

    ERIC Educational Resources Information Center

    Manos, Harry

    2016-01-01

    Visual aids are important to student learning, and they help make the teacher's job easier. Keeping with the "TPT" theme of "The Art, Craft, and Science of Physics Teaching," the purpose of this article is to show how teachers, lacking equipment and funds, can construct a durable 3-D model reference frame and a model gravity…

  8. Making Inexpensive 3-D Models

    ERIC Educational Resources Information Center

    Manos, Harry

    2016-01-01

    Visual aids are important to student learning, and they help make the teacher's job easier. Keeping with the "TPT" theme of "The Art, Craft, and Science of Physics Teaching," the purpose of this article is to show how teachers, lacking equipment and funds, can construct a durable 3-D model reference frame and a model gravity…

  9. Modeling the Impact of Drizzle and 3D Cloud Structure on Remote Sensing of Effective Radius

    NASA Technical Reports Server (NTRS)

    Platnick, Steven; Zinner, Tobias; Ackerman, S.

    2008-01-01

    Remote sensing of cloud particle size with passive sensors like MODIS is an important tool for cloud microphysical studies. As a measure of the radiatively relevant droplet size, effective radius can be retrieved with different combinations of visible through shortwave infrared channels. MODIS observations sometimes show significantly larger effective radii in marine boundary layer cloud fields derived from the 1.6 and 2.1 pm channel observations than for 3.7 pm retrievals. Possible explanations range from 3D radiative transport effects and sub-pixel cloud inhomogeneity to the impact of drizzle formation on the droplet distribution. To investigate the potential influence of these factors, we use LES boundary layer cloud simulations in combination with 3D Monte Carlo simulations of MODIS observations. LES simulations of warm cloud spectral microphysics for cases of marine stratus and broken stratocumulus, each for two different values of cloud condensation nuclei density, produce cloud structures comprising droplet size distributions with and without drizzle size drops. In this study, synthetic MODIS observations generated from 3D radiative transport simulations that consider the full droplet size distribution will be generated for each scene. The operational MODIS effective radius retrievals will then be applied to the simulated reflectances and the results compared with the LES microphysics.

  10. Modeling the Impact of Drizzle and 3D Cloud Structure on Remote Sensing of Effective Radius

    NASA Technical Reports Server (NTRS)

    Platnick, Steven; Zinner, Tobias; Ackerman, S.

    2008-01-01

    Remote sensing of cloud particle size with passive sensors like MODIS is an important tool for cloud microphysical studies. As a measure of the radiatively relevant droplet size, effective radius can be retrieved with different combinations of visible through shortwave infrared channels. MODIS observations sometimes show significantly larger effective radii in marine boundary layer cloud fields derived from the 1.6 and 2.1 pm channel observations than for 3.7 pm retrievals. Possible explanations range from 3D radiative transport effects and sub-pixel cloud inhomogeneity to the impact of drizzle formation on the droplet distribution. To investigate the potential influence of these factors, we use LES boundary layer cloud simulations in combination with 3D Monte Carlo simulations of MODIS observations. LES simulations of warm cloud spectral microphysics for cases of marine stratus and broken stratocumulus, each for two different values of cloud condensation nuclei density, produce cloud structures comprising droplet size distributions with and without drizzle size drops. In this study, synthetic MODIS observations generated from 3D radiative transport simulations that consider the full droplet size distribution will be generated for each scene. The operational MODIS effective radius retrievals will then be applied to the simulated reflectances and the results compared with the LES microphysics.

  11. A coarse-grained model with implicit salt for RNAs: Predicting 3D structure, stability and salt effect

    SciTech Connect

    Shi, Ya-Zhou; Wang, Feng-Hua; Wu, Yuan-Yan; Tan, Zhi-Jie

    2014-09-14

    To bridge the gap between the sequences and 3-dimensional (3D) structures of RNAs, some computational models have been proposed for predicting RNA 3D structures. However, the existed models seldom consider the conditions departing from the room/body temperature and high salt (1M NaCl), and thus generally hardly predict the thermodynamics and salt effect. In this study, we propose a coarse-grained model with implicit salt for RNAs to predict 3D structures, stability, and salt effect. Combined with Monte Carlo simulated annealing algorithm and a coarse-grained force field, the model folds 46 tested RNAs (≤45 nt) including pseudoknots into their native-like structures from their sequences, with an overall mean RMSD of 3.5 Å and an overall minimum RMSD of 1.9 Å from the experimental structures. For 30 RNA hairpins, the present model also gives the reliable predictions for the stability and salt effect with the mean deviation ∼ 1.0 °C of melting temperatures, as compared with the extensive experimental data. In addition, the model could provide the ensemble of possible 3D structures for a short RNA at a given temperature/salt condition.

  12. Imaging 3D geological structure of the Mygdonian basin (Northern Greece) with geological numerical modeling and geophysical methods.

    NASA Astrophysics Data System (ADS)

    Cédric, Guyonnet-Benaize; Fabrice, Hollender; Maria, Manakou; Alexandros, Savvaidis; Elena, Zargli; Cécile, Cornou; Nikolaos, Veranis; Dimitrios, Raptakis; Artemios, Atzemoglou; Pierre-Yves, Bard; Nikolaos, Theodulidis; Kyriazis, Pitilakis; Emmanuelle, Chaljub

    2013-04-01

    The Mygdonian basin, located 30 km E-NE close to Thessaloniki, is a typical active tectonic basin, trending E-NW, filled by sediments 200 to 400 m thick. This basin has been chosen as a European experimental site since 1993 (European Commission research projects - EUROSEISTEST). It has been investigated for experimental and theoretical studies on site effects. The Mygdonian basin is currently covered by a permanent seismological network and has been mainly characterized in 2D and 3D with geophysical and geotechnical studies (Bastani et al, 2011; Cadet and Savvaidis, 2011; Gurk et al, 2007; Manakou et al, 2007; Manakou et al, 2010; Pitilakis et al, 1999; Raptakis et al, 2000; Raptakis et al, 2005). All these studies allowed understanding the influence of geological structures and local site conditions on seismic site response. For these reasons, this site has been chosen for a verification exercise for numerical simulations in the framework of an ongoing international collaborative research project (Euroseistest Verification and Validation Project - E2VP). The verification phase has been made using a first 3D geophysical and geotechnical model (Manakou, 2007) about 5 km wide and 15 km long, centered on the Euroseistest site. After this verification phase, it has been decided to update, optimize and extend this model in order to obtain a more detailed model of the 3D geometry of the entire basin, especially the bedrock 3D geometry which can affect drastically the results of numerical simulations for site effect studies. In our study, we build a 3D geological model of the present-day structure of the entire Mygdonian basin. This "precise" model is 12 km wide, 65 km long and is 400 m deep in average. It has been built using geophysical, geotechnical and geological data. The database is heterogeneous and composed of hydrogeological boreholes, seismic refraction surveys, array microtremor measurements, electrical and geotechnical surveys. We propose an integrated

  13. Properties of the prominence magnetic field and plasma distributions as obtained from 3D whole-prominence fine structure modeling

    NASA Astrophysics Data System (ADS)

    Gunár, S.; Mackay, D. H.

    2016-07-01

    Aims: We analyze distributions of the magnetic field strength and prominence plasma (temperature, pressure, plasma β, and mass) using the 3D whole-prominence fine structure model. Methods: The model combines a 3D magnetic field configuration of an entire prominence, obtained from non-linear force-free field simulations, with a detailed semi-empirically derived description of the prominence plasma. The plasma is located in magnetic dips in hydrostatic equilibrium and is distributed along multiple fine structures within the 3D magnetic model. Results: We show that in the modeled prominence, the variations of the magnetic field strength and its orientation are insignificant on scales comparable to the smallest dimensions of the observed prominence fine structures. We also show the ability of the 3D whole-prominence fine structure model to reveal the distribution of the prominence plasma with respect to its temperature within the prominence volume. This provides new insights into the composition of the prominence-corona transition region. We further demonstrate that the values of the plasma β are small throughout the majority of the modeled prominences when realistic photospheric magnetic flux distributions and prominence plasma parameters are assumed. While this is generally true, we also find that in the region with the deepest magnetic dips, the plasma β may increase towards unity. Finally, we show that the mass of the modeled prominence plasma is in good agreement with the mass of observed non-eruptive prominences.

  14. 3D Modeling of Lacus Mortis Pit Crater with Presumed Interior Tube Structure

    NASA Astrophysics Data System (ADS)

    Hong, Ik-Seon; Yi, Yu; Yu, Jaehyung; Haruyama, Junichi

    2015-06-01

    When humans explore the Moon, lunar caves will be an ideal base to provide a shelter from the hazards of radiation, meteorite impact, and extreme diurnal temperature differences. In order to ascertain the existence of caves on the Moon, it is best to visit the Moon in person. The Google Lunar X Prize(GLXP) competition started recently to attempt lunar exploration missions. Ones of those groups competing, plan to land on a pit of Lacus Mortis and determine the existence of a cave inside this pit. In this pit, there is a ramp from the entrance down to the inside of the pit, which enables a rover to approach the inner region of the pit. In this study, under the assumption of the existence of a cave in this pit, a 3D model was developed based on the optical image data. Since this model simulates the actual terrain, the rendering of the model agrees well with the image data. Furthermore, the 3D printing of this model will enable more rigorous investigations and also could be used to publicize lunar exploration missions with ease.

  15. Topological Constraints: Using RNA Secondary Structure to Model 3D Conformation, Folding Pathways, and Dynamic Adaptation

    PubMed Central

    Bailor, Maximillian; Mustoe, Anthony M.

    2012-01-01

    Summary Accompanying recent advances in determining RNA secondary structure is the growing appreciation for the importance of relatively simple topological constraints, encoded at the secondary structure level, in defining the overall architecture, folding pathways, and dynamic adaptability of RNA. A new view is emerging in which tertiary interactions do not define RNA 3D structure, but rather, help select specific conformers from an already narrow, topologically pre-defined conformational distribution. Studies are providing fundamental insights into the nature of these topological constraints, how they are encoded by the RNA secondary structure, and how they interplay with other interactions, breathing new meaning to RNA secondary structure. New approaches have been developed that take advantage of topological constraints in determining RNA backbone conformation based on secondary structure, and a limited set of other, easily accessible constraints. Topological constraints are also providing a much-needed framework for rationalizing and describing RNA dynamics and structural adaptation. Finally, studies suggest that topological constraints may play important roles steering RNA folding pathways. Here, we review recent advances in our understanding of topological constraints encoded by the RNA secondary structure. PMID:21497083

  16. Fast 3d Hybrid Seismic Modeling: Ray-fd Approach For Elastic Models With Locally Complex Structures

    NASA Astrophysics Data System (ADS)

    Oprsal, I.; Brokesova, J.; Faeh, D.; Giardini, D.

    Hybrid approaches may find broad applications wherever full source, path,and site effects modeling methods are too expensive. A new efficient hybrid method allowing to compute seismic wavefield in large 3D elastic models containing a complex local structure embedded in a large, but considerably simpler, structure is designed. This hybrid method combines the ray approach in the large simple structure with the finite difference (FD) approach in the local complex structure. The hybrid method is based on two successive steps. In the 1st one, the source and path information is carried by wavefield propagating in the large simple structure. This wavefield, calculated by the ray method, is incident at the points along a two-fold formal boundary (excitation box, EB) surrounding that part of the model which is to be replaced by the complex medium in the 2nd step. 3D rays are necessary due to ar- bitrary source-EB configuration, even in case the 1st step structure is less dimensional (2D, 1D, homogeneous). Along EB, the ray endpoints may be distributed sparsely thanks to relative simplicity of the structure. This reduces computer time requirements and also the size of the excitation file saved on the disk. The ray wavefield along EB provides (after interpolation in space and time) the input for the second step consisting in calculating the complete wavefield by the 3D FD method on irregular grids. The FD computational domain contains the EB and its close vicinity. The 2nd step model differs from the 1st step model only inside the EB where the local complex structure is inserted. To verify the consistency between the 1st and the 2nd step binding, the 2nd step computation can be performed on (unchanged) 1st step model ('replication test'). This should give the same wavefield as the 1st step inside, and zero wavefield outside the EB. The EB remains fully permeable for all waves propagating within the FD domain. Provided the 1st step structure does not contain too many layers

  17. A neurosurgical simulation of skull base tumors using a 3D printed rapid prototyping model containing mesh structures.

    PubMed

    Kondo, Kosuke; Harada, Naoyuki; Masuda, Hiroyuki; Sugo, Nobuo; Terazono, Sayaka; Okonogi, Shinichi; Sakaeyama, Yuki; Fuchinoue, Yutaka; Ando, Syunpei; Fukushima, Daisuke; Nomoto, Jun; Nemoto, Masaaki

    2016-06-01

    Deep regions are not visible in three-dimensional (3D) printed rapid prototyping (RP) models prepared from opaque materials, which is not the case with translucent images. The objectives of this study were to develop an RP model in which a skull base tumor was simulated using mesh, and to investigate its usefulness for surgical simulations by evaluating the visibility of its deep regions. A 3D printer that employs binder jetting and is mainly used to prepare plaster models was used. RP models containing a solid tumor, no tumor, and a mesh tumor were prepared based on computed tomography, magnetic resonance imaging, and angiographic data for four cases of petroclival tumor. Twelve neurosurgeons graded the three types of RP model into the following four categories: 'clearly visible,' 'visible,' 'difficult to see,' and 'invisible,' based on the visibility of the internal carotid artery, basilar artery, and brain stem through a craniotomy performed via the combined transpetrosal approach. In addition, the 3D positional relationships between these structures and the tumor were assessed. The internal carotid artery, basilar artery, and brain stem and the positional relationships of these structures with the tumor were significantly more visible in the RP models with mesh tumors than in the RP models with solid or no tumors. The deep regions of PR models containing mesh skull base tumors were easy to visualize. This 3D printing-based method might be applicable to various surgical simulations.

  18. Influence of Young's moduli in 3D fluid-structure coupled models of the human cochlea

    NASA Astrophysics Data System (ADS)

    Böhnke, Frank; Semmelbauer, Sebastian; Marquardt, Torsten

    2015-12-01

    The acoustic wave propagation in the human cochlea was studied using a tapered box-model with linear assumptions respective to all mechanical parameters. The discretisation and evaluation is conducted by a commercial finite element package (ANSYS). The main difference to former models of the cochlea was the representation of the basilar membrane by a 3D elastic solid. The Young's moduli of this solid were modified to study their influence on the travelling wave. The lymph in the scala vestibuli and scala tympani was represented by a viscous and nearly incompressible fluid finite element approach. Our results show the maximum displacement for f = 2kHz at half of the length of the cochlea in accordance with former experiments. For low frequencies f <200 Hz nearly zero phase shifts were found, whereas for f =1 kHz it reaches values up to -12 cycles depending on the degree of orthotropy.

  19. In Vitro Model of the Epidermis: Connecting Protein Function to 3D Structure.

    PubMed

    Arnette, Christopher; Koetsier, Jennifer L; Hoover, Paul; Getsios, Spiro; Green, Kathleen J

    2016-01-01

    Much of our understanding of the biological processes that underlie cellular functions in humans, such as cell-cell communication, intracellular signaling, and transcriptional and posttranscriptional control of gene expression, has been acquired from studying cells in a two-dimensional (2D) tissue culture environment. However, it has become increasingly evident that the 2D environment does not support certain cell functions. The need for more physiologically relevant models prompted the development of three-dimensional (3D) cultures of epithelial, endothelial, and neuronal tissues (Shamir & Ewald, 2014). These models afford investigators with powerful tools to study the contribution of spatial organization, often in the context of relevant extracellular matrix and stromal components, to cellular and tissue homeostasis in normal and disease states.

  20. Generating Accurate 3d Models of Architectural Heritage Structures Using Low-Cost Camera and Open Source Algorithms

    NASA Astrophysics Data System (ADS)

    Zacharek, M.; Delis, P.; Kedzierski, M.; Fryskowska, A.

    2017-05-01

    These studies have been conductedusing non-metric digital camera and dense image matching algorithms, as non-contact methods of creating monuments documentation.In order toprocess the imagery, few open-source software and algorithms of generating adense point cloud from images have been executed. In the research, the OSM Bundler, VisualSFM software, and web application ARC3D were used. Images obtained for each of the investigated objects were processed using those applications, and then dense point clouds and textured 3D models were created. As a result of post-processing, obtained models were filtered and scaled.The research showedthat even using the open-source software it is possible toobtain accurate 3D models of structures (with an accuracy of a few centimeters), but for the purpose of documentation and conservation of cultural and historical heritage, such accuracy can be insufficient.

  1. Fitting-determined formulation of effective medium approximation for 3D trench structures in model-based infrared reflectrometry.

    PubMed

    Zhang, Chuanwei; Liu, Shiyuan; Shi, Tielin; Tang, Zirong

    2011-02-01

    The success of the model-based infrared reflectrometry (MBIR) technique relies heavily on accurate modeling and fast calculation of the infrared metrology process, which continues to be a challenge, especially for three-dimensional (3D) trench structures. In this paper, we present a simplified formulation for effective medium approximation (EMA), determined by a fitting-based method for the modeling of 3D trench structures. Intensive investigations have been performed with an emphasis on the generality of the fitting-determined (FD)-EMA formulation in terms of trench depth, trench pitch, and incidence angle so that its application is not limited to a particular configuration. Simulations conducted on a taper trench structure have further verified the proposed FD-EMA and demonstrated that the MBIR metrology with the FD-EMA-based model achieves an accuracy one order higher than that of the conventional zeroth-order EMA-based model.

  2. Rice Morphogenesis and Plant Architecture: Measurement, Specification and the Reconstruction of Structural Development by 3D Architectural Modelling

    PubMed Central

    WATANABE, TOMONARI; HANAN, JIM S.; ROOM, PETER M.; HASEGAWA, TOSHIHIRO; NAKAGAWA, HIROSHI; TAKAHASHI, WATARU

    2005-01-01

    • Background and Aims The morphogenesis and architecture of a rice plant, Oryza sativa, are critical factors in the yield equation, but they are not well studied because of the lack of appropriate tools for 3D measurement. The architecture of rice plants is characterized by a large number of tillers and leaves. The aims of this study were to specify rice plant architecture and to find appropriate functions to represent the 3D growth across all growth stages. • Methods A japonica type rice, ‘Namaga’, was grown in pots under outdoor conditions. A 3D digitizer was used to measure the rice plant structure at intervals from the young seedling stage to maturity. The L-system formalism was applied to create ‘3D virtual rice’ plants, incorporating models of phenological development and leaf emergence period as a function of temperature and photoperiod, which were used to determine the timing of tiller emergence. • Key Results The relationships between the nodal positions and leaf lengths, leaf angles and tiller angles were analysed and used to determine growth functions for the models. The ‘3D virtual rice’ reproduces the structural development of isolated plants and provides a good estimation of the tillering process, and of the accumulation of leaves. • Conclusions The results indicated that the ‘3D virtual rice’ has a possibility to demonstrate the differences in the structure and development between cultivars and under different environmental conditions. Future work, necessary to reflect both cultivar and environmental effects on the model performance, and to link with physiological models, is proposed in the discussion. PMID:15820987

  3. A study of the effects of degraded imagery on tactical 3D model generation using structure-from-motion

    NASA Astrophysics Data System (ADS)

    Bolick, Leslie; Harguess, Josh

    2016-05-01

    An emerging technology in the realm of airborne intelligence, surveillance, and reconnaissance (ISR) systems is structure-from-motion (SfM), which enables the creation of three-dimensional (3D) point clouds and 3D models from two-dimensional (2D) imagery. There are several existing tools, such as VisualSFM and open source project OpenSfM, to assist in this process, however, it is well-known that pristine imagery is usually required to create meaningful 3D data from the imagery. In military applications, such as the use of unmanned aerial vehicles (UAV) for surveillance operations, imagery is rarely pristine. Therefore, we present an analysis of structure-from-motion packages on imagery that has been degraded in a controlled manner.

  4. Microfabricating 3D Structures by Laser Origami

    DTIC Science & Technology

    2011-11-09

    10.1117/2.1201111.003952 Microfabricating 3D structures by laser origami Alberto Piqué, Scott Mathews, Andrew Birnbaum, and Nicholas Charipar A new...folding known as origami allows the transformation of flat patterns into 3D shapes. A similar approach can be used to generate 3D structures com...materials Figure 1. (A–C) Schematic illustrating the steps in the laser origami process and (D) a resulting folded out-of-plane 3D structure. that can

  5. 3-D Waveguide Effects of Topographical Structural Variation on Full Waveform Propagation: 3-D Finite Difference Modeling Comparisons with Field Data From Yuma Proving Ground, Arizona

    NASA Astrophysics Data System (ADS)

    Anderson, T. S.; Miller, R.; Greenfield, R.; Fisk, D.

    2002-12-01

    The propagation of seismic waves through regions of complex topography is not thoroughly understood. Surface waves, are of particular interest, as they are large in amplitude and can characterize the source depth, magnitude, and frequency content. The amplitude and frequency content of seismic waves that propagate in regions with large topographical variations are affected by both the scattering and blockage of the wave energy. The ability to predict the 3-d scattering due to topography will improve the understanding of both regional scale surface wave magnitudes, and refine surface wave discriminants as well as at the local scale (<2 km ) where it will aid in the development of rule of thumb guide lines for array sensor placement for real time sensing technologies. Ideally, when validating the numerical accuracy of a propagation model against field data, the input geologic parameters would be known and thus eliminates geology as a source of error in the calculation. In March of 2001, Kansas Geological Survey (KGS) performed a detailed seismic site characterization at the Smart Weapons Test Range, Yuma Proving Ground, Arizona. The result of the KGS characterization study is a high-resolution 3-d model that is used in our seismic simulations. The velocities Vs, Vp are calculated by tomography and refraction, attenuation coefficients estimated from the surface wave and from p-waves and are provided in a model with attributes resolved in 3-d to 0.5 meters. In the present work, we present comparisons of synthetic data with seismic data collected at the Smart Weapons Test Range to benchmark the accuracy achieved in simulating 3-d wave propagation in the vicinity of a topographical anomaly (trench). Synthetic seismograms are generated using a 3-d 8th order staggered grid visco-elastic finite difference code that accounts for topography. The geologic model is based on the Yuma site characterization. The size of these calculations required use of the DoD High Performance

  6. 3D heart model printing for preparation of percutaneous structural interventions: description of the technology and case report.

    PubMed

    Dankowski, Rafał; Baszko, Artur; Sutherland, Michael; Firek, Ludwik; Kałmucki, Piotr; Wróblewska, Katarzyna; Szyszka, Andrzej; Groothuis, Adam; Siminiak, Tomasz

    2014-01-01

    Structural heart disease, including valvular disease as well as congenital defects, causes important alterations in heart anatomy. As a result, individualised planning for both surgical and percutaneous procedures is crucial for procedural optimisation. Three dimensional (3D) rapid prototyping techniques are being utilised to aid operators in planning structural heart procedures. We intend to provide a description of 3D printing as a clinically applicable heart modelling technology for the planning of percutaneous structural heart procedures as well as to report our first clinical use of a 3D printed patient-specific heart model in preparation for a percutaneous mitral annuloplasty using the Mitralign percutaneous annuloplasty system. Retrospectively gated, contrast enhanced, multi-slice computed tomography (MSCT) scans were obtained. MSCT DICOM data was analysed using software that creates 3D surface files of the blood volume of specific regions of interest in the heart. The surface files are rendered using a software package that creates a solid model that can be printed using commercially available stereolithography machines. The technique of direct percutaneous mitral annuloplasty requires advancement of a guiding catheter through the aorta, into the left ventricle, and requires the positioning of the tip of the catheter between the papillary muscles in close proximity to the mitral annulus. The 3D heart model was used to create a procedural plan to optimise potential device implantation. The size of the deflectable guiding catheter was selected on the basis of the patient's heart model. Target locations for annulus crossing wires were evaluated pre-procedurally using the individual patient's 3D heart model. In addition, the ability to position the Bident Catheter at the appropriate locations under the mitral annulus as well as the manoeuvrability between the papillary muscles were analysed on the heart model, enabling safe completion of the procedure, which

  7. Making Inexpensive 3-D Models

    NASA Astrophysics Data System (ADS)

    Manos, Harry

    2016-03-01

    Visual aids are important to student learning, and they help make the teacher's job easier. Keeping with the TPT theme of "The Art, Craft, and Science of Physics Teaching," the purpose of this article is to show how teachers, lacking equipment and funds, can construct a durable 3-D model reference frame and a model gravity well tailored to specific class lessons. Most of the supplies are readily available in the home or at school: rubbing alcohol, a rag, two colors of spray paint, art brushes, and masking tape. The cost of these supplies, if you don't have them, is less than 20.

  8. Creating 3D physical models to probe student understanding of macromolecular structure.

    PubMed

    Cooper, A Kat; Oliver-Hoyo, M T

    2017-07-06

    The high degree of complexity of macromolecular structure is extremely difficult for students to process. Students struggle to translate the simplified two-dimensional representations commonly used in biochemistry instruction to three-dimensional aspects crucial in understanding structure-property relationships. We designed four different physical models to address student understanding of electrostatics and noncovalent interactions and their relationship to macromolecular structure. In this study, we have tested these models in classroom settings to determine if these models are effective in engaging students at an appropriate level of difficulty and focusing student attention on the principles of electrostatic attractions. This article describes how to create these unique models for four targeted areas related to macromolecular structure: protein secondary structure, protein tertiary structure, membrane protein solubility, and DNA structure. We also provide evidence that merits their use in classroom settings based on the analysis of assembled models and a behavioral assessment of students enrolled in an introductory biochemistry course. By providing students with three-dimensional models that can be physically manipulated, barriers to understanding representations of these complex structures can be lowered and the focus shifted to addressing the foundational concepts behind these properties. © 2017 by The International Union of Biochemistry and Molecular Biology, 2017. © 2017 The International Union of Biochemistry and Molecular Biology.

  9. 3D printing of high-resolution PLA-based structures by hybrid electrohydrodynamic and fused deposition modeling techniques

    NASA Astrophysics Data System (ADS)

    Zhang, Bin; Seong, Baekhoon; Nguyen, VuDat; Byun, Doyoung

    2016-02-01

    Recently, the three-dimensional (3D) printing technique has received much attention for shape forming and manufacturing. The fused deposition modeling (FDM) printer is one of the various 3D printers available and has become widely used due to its simplicity, low-cost, and easy operation. However, the FDM technique has a limitation whereby its patterning resolution is too low at around 200 μm. In this paper, we first present a hybrid mechanism of electrohydrodynamic jet printing with the FDM technique, which we name E-FDM. We then develop a novel high-resolution 3D printer based on the E-FDM process. To determine the optimal condition for structuring, we also investigated the effect of several printing parameters, such as temperature, applied voltage, working height, printing speed, flow-rate, and acceleration on the patterning results. This method was capable of fabricating both high resolution 2D and 3D structures with the use of polylactic acid (PLA). PLA has been used to fabricate scaffold structures for tissue engineering, which has different hierarchical structure sizes. The fabrication speed was up to 40 mm/s and the pattern resolution could be improved to 10 μm.

  10. Cycle graph analysis for 3D roof structure modelling: Concepts and performance

    NASA Astrophysics Data System (ADS)

    Perera, Gamage Sanka Nirodha; Maas, Hans-Gerd

    2014-07-01

    The paper presents a cycle graph analysis approach to the automatic reconstruction of 3D roof models from airborne laser scanner data. The nature of convergences of topological relations of plane adjacencies, allowing for the reconstruction of roof corner geometries with preserved topology, can be derived from cycles in roof topology graphs. The topology between roof adjacencies is defined in terms of ridge-lines and step-edges. In the proposed method, the input point cloud is first segmented and roof topology is derived while extracting roof planes from identified non-terrain segments. Orientation and placement regularities are applied on weakly defined edges using a piecewise regularization approach prior to the reconstruction, which assists in preserving symmetries in building geometry. Roof corners are geometrically modelled using the shortest closed cycles and the outermost cycle derived from roof topology graph in which external target graphs are no longer required. Based on test results, we show that the proposed approach can handle complexities with nearly 90% of the detected roof faces reconstructed correctly. The approach allows complex height jumps and various types of building roofs to be firmly reconstructed without prior knowledge of primitive building types.

  11. Synthesis, structure determination and 3D molecular modeling of some novel manganese(II) complexes

    NASA Astrophysics Data System (ADS)

    Hari Kumaran Nair, M. L.; Lalitha, K. P.

    2013-06-01

    Some novel manganese(II) complexes with the ligand (z)-4-((2-hydroxy-4-methoxyphenyl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one, MPAAP, 3-methoxy phenol azoantipyrine, L1, having the formulae [Mn(L1)2(X)2], [Mn(L1)2(Y)2], where X = Cl- / Br-; Y = NCS- were synthesized and characterized by elemental analysis, molar conductance and magnetic susceptibility measurements, spectral (IR, UV-Visible, EPR, FAB mass) studies, thermogravimetric analysis, powder XRD and cyclic voltammetric studies and by SEM image. An octahedral structure is tentatively proposed for the complexes with respect to the above studies. The [Mn(L1)2(Y)2] was subjected to γ-ray irradiation and the internal changes accompanied were evaluated. The energy minimized configuration of the complex [Mn(L1)2(Y)2] was made with CHEM Bio 3D Ultra 11.0 and the respective parameters are computed. The ligand and its complex [Mn(L1)2(Y)2] were screened for their possible antimicrobial activities.

  12. 3D Documentation and BIM Modeling of Cultural Heritage Structures Using UAVs: The Case of the Foinikaria Church

    NASA Astrophysics Data System (ADS)

    Themistocleous, K.; Agapiou, A.; Hadjimitsis, D.

    2016-10-01

    The documentation of architectural cultural heritage sites has traditionally been expensive and labor-intensive. New innovative technologies, such as Unmanned Aerial Vehicles (UAVs), provide an affordable, reliable and straightforward method of capturing cultural heritage sites, thereby providing a more efficient and sustainable approach to documentation of cultural heritage structures. In this study, hundreds of images of the Panagia Chryseleousa church in Foinikaria, Cyprus were taken using a UAV with an attached high resolution camera. The images were processed to generate an accurate digital 3D model by using Structure in Motion techniques. Building Information Model (BIM) was then used to generate drawings of the church. The methodology described in the paper provides an accurate, simple and cost-effective method of documenting cultural heritage sites and generating digital 3D models using novel techniques and innovative methods.

  13. Validation of a 3D computational fluid-structure interaction model simulating flow through an elastic aperture.

    PubMed

    Quaini, A; Canic, S; Glowinski, R; Igo, S; Hartley, C J; Zoghbi, W; Little, S

    2012-01-10

    This work presents a validation of a fluid-structure interaction computational model simulating the flow conditions in an in vitro mock heart chamber modeling mitral valve regurgitation during the ejection phase during which the trans-valvular pressure drop and valve displacement are not as large. The mock heart chamber was developed to study the use of 2D and 3D color Doppler techniques in imaging the clinically relevant complex intra-cardiac flow events associated with mitral regurgitation. Computational models are expected to play an important role in supporting, refining, and reinforcing the emerging 3D echocardiographic applications. We have developed a 3D computational fluid-structure interaction algorithm based on a semi-implicit, monolithic method, combined with an arbitrary Lagrangian-Eulerian approach to capture the fluid domain motion. The mock regurgitant mitral valve corresponding to an elastic plate with a geometric orifice, was modeled using 3D elasticity, while the blood flow was modeled using the 3D Navier-Stokes equations for an incompressible, viscous fluid. The two are coupled via the kinematic and dynamic conditions describing the two-way coupling. The pressure, the flow rate, and orifice plate displacement were measured and compared with numerical simulation results. In-line flow meter was used to measure the flow, pressure transducers were used to measure the pressure, and a Doppler method developed by one of the authors was used to measure the axial displacement of the orifice plate. The maximum recorded difference between experiment and numerical simulation for the flow rate was 4%, the pressure 3.6%, and for the orifice displacement 15%, showing excellent agreement between the two. Copyright © 2011 Elsevier Ltd. All rights reserved.

  14. Validation of a 3D computational fluid-structure interaction model simulating flow through an elastic aperture

    PubMed Central

    Quaini, A.; Canic, S.; Glowinski, R.; Igo, S.; Hartley, C.J.; Zoghbi, W.; Little, S.

    2011-01-01

    This work presents a validation of a fluid-structure interaction computational model simulating the flow conditions in an in vitro mock heart chamber modeling mitral valve regurgitation during the ejection phase during which the trans-valvular pressure drop and valve displacement are not as large. The mock heart chamber was developed to study the use of 2D and 3D color Doppler techniques in imaging the clinically relevant complex intra-cardiac flow events associated with mitral regurgitation. Computational models are expected to play an important role in supporting, refining, and reinforcing the emerging 3D echocardiographic applications. We have developed a 3D computational fluid-structure interaction algorithm based on a semi-implicit, monolithic method, combined with an arbitrary Lagrangian-Eulerian approach to capture the fluid domain motion. The mock regurgitant mitral valve corresponding to an elastic plate with a geometric orifice, was modeled using 3D elasticity, while the blood flow was modeled using the 3D Navier-Stokes equations for an incompressible, viscous fluid. The two are coupled via the kinematic and dynamic conditions describing the two-way coupling. The pressure, the flow rate, and orifice plate displacement were measured and compared with numerical simulation results. In-line flow meter was used to measure the flow, pressure transducers were used to measure the pressure, and a Doppler method developed by one of the authors was used to measure the axial displacement of the orifice plate. The maximum recorded difference between experiment and numerical simulation for the flow rate was 4%, the pressure 3.6%, and for the orifice displacement 15%, showing excellent agreement between the two. PMID:22138194

  15. Validation of a numerical 3-D fluid-structure interaction model for a prosthetic valve based on experimental PIV measurements.

    PubMed

    Guivier-Curien, Carine; Deplano, Valérie; Bertrand, Eric

    2009-10-01

    A numerical 3-D fluid-structure interaction (FSI) model of a prosthetic aortic valve was developed, based on a commercial computational fluid dynamics (CFD) software program using an Arbitrary Eulerian Lagrangian (ALE) formulation. To make sure of the validity of this numerical model, an equivalent experimental model accounting for both the geometrical features and the hydrodynamic conditions was also developed. The leaflet and the flow behaviours around the bileaflet valve were investigated numerically and experimentally by performing particle image velocimetry (PIV) measurements. Through quantitative and qualitative comparisons, it was shown that the leaflet behaviour and the velocity fields were similar in both models. The present study allows the validation of a fully coupled 3-D FSI numerical model. The promising numerical tool could be therefore used to investigate clinical issues involving the aortic valve.

  16. A Lidar Point Cloud Based Procedure for Vertical Canopy Structure Analysis And 3D Single Tree Modelling in Forest

    PubMed Central

    Wang, Yunsheng; Weinacker, Holger; Koch, Barbara

    2008-01-01

    A procedure for both vertical canopy structure analysis and 3D single tree modelling based on Lidar point cloud is presented in this paper. The whole area of research is segmented into small study cells by a raster net. For each cell, a normalized point cloud whose point heights represent the absolute heights of the ground objects is generated from the original Lidar raw point cloud. The main tree canopy layers and the height ranges of the layers are detected according to a statistical analysis of the height distribution probability of the normalized raw points. For the 3D modelling of individual trees, individual trees are detected and delineated not only from the top canopy layer but also from the sub canopy layer. The normalized points are resampled into a local voxel space. A series of horizontal 2D projection images at the different height levels are then generated respect to the voxel space. Tree crown regions are detected from the projection images. Individual trees are then extracted by means of a pre-order forest traversal process through all the tree crown regions at the different height levels. Finally, 3D tree crown models of the extracted individual trees are reconstructed. With further analyses on the 3D models of individual tree crowns, important parameters such as crown height range, crown volume and crown contours at the different height levels can be derived. PMID:27879916

  17. A Lidar Point Cloud Based Procedure for Vertical Canopy Structure Analysis And 3D Single Tree Modelling in Forest.

    PubMed

    Wang, Yunsheng; Weinacker, Holger; Koch, Barbara

    2008-06-12

    A procedure for both vertical canopy structure analysis and 3D single tree modelling based on Lidar point cloud is presented in this paper. The whole area of research is segmented into small study cells by a raster net. For each cell, a normalized point cloud whose point heights represent the absolute heights of the ground objects is generated from the original Lidar raw point cloud. The main tree canopy layers and the height ranges of the layers are detected according to a statistical analysis of the height distribution probability of the normalized raw points. For the 3D modelling of individual trees, individual trees are detected and delineated not only from the top canopy layer but also from the sub canopy layer. The normalized points are resampled into a local voxel space. A series of horizontal 2D projection images at the different height levels are then generated respect to the voxel space. Tree crown regions are detected from the projection images. Individual trees are then extracted by means of a pre-order forest traversal process through all the tree crown regions at the different height levels. Finally, 3D tree crown models of the extracted individual trees are reconstructed. With further analyses on the 3D models of individual tree crowns, important parameters such as crown height range, crown volume and crown contours at the different height levels can be derived.

  18. A linear programming approach to reconstructing subcellular structures from confocal images for automated generation of representative 3D cellular models.

    PubMed

    Wood, Scott T; Dean, Brian C; Dean, Delphine

    2013-04-01

    This paper presents a novel computer vision algorithm to analyze 3D stacks of confocal images of fluorescently stained single cells. The goal of the algorithm is to create representative in silico model structures that can be imported into finite element analysis software for mechanical characterization. Segmentation of cell and nucleus boundaries is accomplished via standard thresholding methods. Using novel linear programming methods, a representative actin stress fiber network is generated by computing a linear superposition of fibers having minimum discrepancy compared with an experimental 3D confocal image. Qualitative validation is performed through analysis of seven 3D confocal image stacks of adherent vascular smooth muscle cells (VSMCs) grown in 2D culture. The presented method is able to automatically generate 3D geometries of the cell's boundary, nucleus, and representative F-actin network based on standard cell microscopy data. These geometries can be used for direct importation and implementation in structural finite element models for analysis of the mechanics of a single cell to potentially speed discoveries in the fields of regenerative medicine, mechanobiology, and drug discovery.

  19. Precision structural engineering of self-rolled-up 3D nanomembranes guided by transient quasi-static FEM modeling.

    PubMed

    Huang, Wen; Koric, Seid; Yu, Xin; Hsia, K Jimmy; Li, Xiuling

    2014-11-12

    Micro- and nanoscale tubular structures can be formed by strain-induced self-rolled-up nanomembranes. Precision engineering of the shape and dimension determines the performance of devices based on this platform for electronic, optical, and biological applications. A transient quasi-static finite element method (FEM) with moving boundary conditions is proposed as a general approach to design diverse types of three-dimensional (3D) rolled-up geometries. This method captures the dynamic release process of membranes through etching driven by mismatch strain and accurately predicts the final dimensions of rolled-up structures. Guided by the FEM modeling, experimental demonstration using silicon nitride membranes was achieved with unprecedented precision including controlling fractional turns of a rolled-up membrane, anisotropic rolling to form helical structures, and local stress control for 3D hierarchical architectures.

  20. 3DIANA: 3D Domain Interaction Analysis: A Toolbox for Quaternary Structure Modeling

    PubMed Central

    Segura, Joan; Sanchez-Garcia, Ruben; Tabas-Madrid, Daniel; Cuenca-Alba, Jesus; Sorzano, Carlos Oscar S.; Carazo, Jose Maria

    2016-01-01

    Electron microscopy (EM) is experiencing a revolution with the advent of a new generation of Direct Electron Detectors, enabling a broad range of large and flexible structures to be resolved well below 1 nm resolution. Although EM techniques are evolving to the point of directly obtaining structural data at near-atomic resolution, for many molecules the attainable resolution might not be enough to propose high-resolution structural models. However, accessing information on atomic coordinates is a necessary step toward a deeper understanding of the molecular mechanisms that allow proteins to perform specific tasks. For that reason, methods for the integration of EM three-dimensional maps with x-ray and NMR structural data are being developed, a modeling task that is normally referred to as fitting, resulting in the so called hybrid models. In this work, we present a novel application—3DIANA—specially targeted to those cases in which the EM map resolution is medium or low and additional experimental structural information is scarce or even lacking. In this way, 3DIANA statistically evaluates proposed/potential contacts between protein domains, presents a complete catalog of both structurally resolved and predicted interacting regions involving these domains and, finally, suggests structural templates to model the interaction between them. The evaluation of the proposed interactions is computed with DIMERO, a new method that scores physical binding sites based on the topology of protein interaction networks, which has recently shown the capability to increase by 200% the number of domain-domain interactions predicted in interactomes as compared to previous approaches. The new application displays the information at a sequence and structural level and is accessible through a web browser or as a Chimera plugin at http://3diana.cnb.csic.es. PMID:26772592

  1. Structural evolution of the Currawong Pb-Zn-Cu deposit (Victoria, Australia) - new insights from 3D implicit modelling linked to structural observations

    NASA Astrophysics Data System (ADS)

    Vollgger, Stefan; Cruden, Alexander

    2015-04-01

    Structurally controlled mineralisation commonly shows distinctive geometries, orientations and spatial distributions that derive from associated structures. These structures have the ability to effectively transport, trap and focus fluids. Moreover, structures such as faults and shear zones can offset, truncate and spatially redistribute earlier mineralisation. We present a workflow that combines structural fieldwork with state-of-the-art 3D modelling to assess the structural framework of an ore deposit. Traditional 3D models of ore deposits rely on manual digitisation of cross sections and their subsequent linkage to form 3D objects. Consequently, the geological interpretation associated with each section will be reflected in the resulting 3D models. Such models are therefore biased and should be viewed and interpreted with caution. Conversely, 3D implicit modelling minimises the modelling bias by using an implicit function that is fitted to spatial data such as drillhole data. This function defines a scalar field, from which 3D isosurfaces can be extracted. Assay data can be visualised as 3D grade shells at various threshold grade values and used to analyse and measure the shape, distribution and orientation of mineralisation. Additionally, lithology codes from drillholes can be used to extract lithological boundaries in 3D without the need for manual digitisation. In our case study at the Palaeozoic Currawong Pb-Zn-Cu deposit (Victoria, Australia), orientations extracted from ore bodies within a 3D implicit model have been compared to structural field data collected around the deposit. The data and model suggest that Currawong's massive sulfide lenses have been structurally modified. Mineralisation trends are parallel to a dominant NW dipping foliation mapped in the field. This foliation overprints earlier bedding in the host metasediments that has been deformed into upright folds. Several sets of steep faults further increase the structural complexity of the

  2. Mechanism of Enzymatic Reaction and Protein-Protein Interactions of PLD from a 3D Structural Model

    PubMed Central

    Mahankali, Madhu; Alter, Gerald; Gomez-Cambronero, Julian

    2014-01-01

    The phospholipase D (PLD) superfamily catalyzes the hydrolysis of cell membrane phospholipids generating the key intracellular lipid second messenger phosphatidic acid. However, there is not yet any resolved structure either from a crystallized protein or from NMR of any mammalian PLDs. We propose here a 3D model of the PLD2 by combining homology and ab initio 3 dimensional structural modeling methods, and docking conformation. This model is in agreement with the biochemical and physiological behavior of PLD in cells. For the lipase activity, the N- and C-terminal histidines of the HKD motifs (His 442/His 756) form a catalytic pocket, which accommodates phosphatidylcholine head group (but not phosphatidylethanolamine or phosphatidyl serine). The model explains the mechanism of the reaction catalysis, with nucleophilic attacks of His 442 and water, the latter aided by His 756. Further, the secondary structure regions superimposed with bacterial PLD crystal structure, which indicated an agreement structure model obtained. It also explains protein-protein interactions, such as PLD2-Rac2 transmodulation (with a 1:2 stoichiometry), PLD2 GEF activity on Rac2 that is relevant for actin polymerization and cell migration, and a biding site for phosphoinositides. Since tumor-aggravating properties have been found in mice overexpressing PLD2 enzyme, the 3D model of PLD2 will be also useful, to a large extent, in developing pharmaceuticals to modulate its in vivo activity. PMID:25308783

  3. 3D-geological structures with digital elevation models using GPU programming

    NASA Astrophysics Data System (ADS)

    Mateo Lázaro, Jesús; Sánchez Navarro, José Ángel; García Gil, Alejandro; Edo Romero, Vanesa

    2014-09-01

    We present an application that visualises three-dimensional geological structures with digital terrain models. The three-dimensional structures are displayed as their intersections with two-dimensional surfaces that may be defined analytically (e.g., sections) or with grid meshes in the case of irregular surfaces such as the digital terrain models. The process begins with classic techniques of terrain visualisation using hypsometric shading with textures. Then, geometric transformations that are easily conceived and programmed are added, thus representing the three-dimensional structures with their location and orientation. Functions of three variables are used to define the geological structures, and data from digital terrain models are used as one of the variables. This provides a simple source code and results in a short calculation time. Additionally, the process of generating new textures can be performed by a Graphics Processing Unit (GPU), thereby making real-time processing very effective and providing the possibility of displaying the simulation of geological structures in motion.

  4. Data-driven interactive 3D medical image segmentation based on structured patch model.

    PubMed

    Park, Sang Hyun; Yun, Il Dong; Lee, Sang Uk

    2013-01-01

    In this paper, we present a novel three dimensional interactive medical image segmentation method based on high level knowledge of training set. Since the interactive system should provide intermediate results to an user quickly, insufficient low level models are used for most of previous methods. To exploit the high level knowledge within a short time, we construct a structured patch model that consists of multiple corresponding patch sets. The structured patch model includes the spatial relationships between neighboring patch sets and the prior knowledge of the corresponding patch set on each local region. The spatial relationships accelerate the search of corresponding patch in test time, while the prior knowledge improves the segmentation accuracy. The proposed framework provides not only fast editing tool, but the incremental learning system through adding the segmentation result to the training set. Experiments demonstrate that the proposed method is useful for fast and accurate segmentation of target objects from the multiple medical images.

  5. Exploring structures of the Rochefort Cave (Belgium) with 3D models from LIDAR scans and UAV photoscans.

    NASA Astrophysics Data System (ADS)

    Watlet, A.; Triantafyllou, A.; Kaufmann, O.; Le Mouelic, S.

    2016-12-01

    Amongst today's techniques that are able to produce 3D point clouds, LIDAR and UAV (Unmanned Aerial Vehicle) photogrammetry are probably the most commonly used. Both methods have their own advantages and limitations. LIDAR scans create high resolution and high precision 3D point clouds, but such methods are generally costly, especially for sporadic surveys. Compared to LIDAR, UAV (e.g. drones) are cheap and flexible to use in different types of environments. Moreover, the photogrammetric processing workflow of digital images taken with UAV becomes easier with the rise of many affordable software packages (e.g., Agisoft PhotoScan, MicMac, VisualSFM). In this canvas, we present a challenging study made at the Rochefort Cave Laboratory (South Belgium) comprising surface and underground surveys. The main chamber of the cave ( 10000 m³) was the principal target of the study. A LIDAR scan and an UAV photoscan were acquired underground, producing respective 3D models. An additional 3D photoscan was performed at the surface, in the sinkhole in direct connection with the main chamber. The main goal of the project is to combine this different datasets for quantifying the orientation of inaccessible geological structures (e.g. faults, tectonic and gravitational joints, and sediments bedding), and for comparing them to structural data surveyed on the field. To go through structural interpretations, we used a subsampling method merging neighboured model polygons that have similar orientations, allowing statistical analyses of polygons spatial distribution. The benefit of this method is to verify the spatial continuity of in-situ structural measurements to larger scale. Roughness and colorimetric/spectral analyses may also be of great interest for several geosciences purposes by discriminating different facies among the geological beddings. Amongst others, this study was helpful to precise the local petrophysical properties associated with particular geological layers, what

  6. 3-D density modelling of underground structures and spatial distribution of salt diapirism in the Dead Sea Basin

    NASA Astrophysics Data System (ADS)

    Choi, Sungchan; Götze, H.-J.; Meyer, U.; Group, Desire

    2011-03-01

    A new compilation of Bouguer gravity data stemming from airborne, shipborne and terrestrial data set in the entire Dead Sea Basin (DSB) was reinterpreted by applying 3-D density modelling that incorporated independent information on other geophysical researches allowing for regional and residual filtering in the gravity field, carrying out curvature analysis and Euler deconvolution of the combined gravity field. 3-D density modelling enables us to detailed resolution of upper crustal structures from the southern to the northern subbasin below the saline Dead Sea. 3-D gravity modelling led to the identification of three salt structures, which are found beneath the Sedom area, the Lisan Peninsula and the Dead Sea. In the vicinity of the western margin of the Dead Sea, a salt diapir segment with a thickness of about 4 km has been identified at a top depth of about 2 km, which has not been recognised by any other geophysical interpretations. The thickness of the sedimentary infill overlying the basement in the DSB decreases from 14 km in the vicinity of the Lisan Peninsula to 8 km in the northern and the southern subbasins. Large negative gravity anomalies (lower than -100 × 10-5 m s-2) observed in the DSB correspond with the spatial distribution of salt diapirism with an average density of 2 100 kg m-3. The shallower microearthquakes registered in the DSB are related to the movement of salt diapir in the DSB.

  7. 3D active shape models of human brain structures: application to patient-specific mesh generation

    NASA Astrophysics Data System (ADS)

    Ravikumar, Nishant; Castro-Mateos, Isaac; Pozo, Jose M.; Frangi, Alejandro F.; Taylor, Zeike A.

    2015-03-01

    The use of biomechanics-based numerical simulations has attracted growing interest in recent years for computer-aided diagnosis and treatment planning. With this in mind, a method for automatic mesh generation of brain structures of interest, using statistical models of shape (SSM) and appearance (SAM), for personalised computational modelling is presented. SSMs are constructed as point distribution models (PDMs) while SAMs are trained using intensity profiles sampled from a training set of T1-weighted magnetic resonance images. The brain structures of interest are, the cortical surface (cerebrum, cerebellum & brainstem), lateral ventricles and falx-cerebri membrane. Two methods for establishing correspondences across the training set of shapes are investigated and compared (based on SSM quality): the Coherent Point Drift (CPD) point-set registration method and B-spline mesh-to-mesh registration method. The MNI-305 (Montreal Neurological Institute) average brain atlas is used to generate the template mesh, which is deformed and registered to each training case, to establish correspondence over the training set of shapes. 18 healthy patients' T1-weightedMRimages form the training set used to generate the SSM and SAM. Both model-training and model-fitting are performed over multiple brain structures simultaneously. Compactness and generalisation errors of the BSpline-SSM and CPD-SSM are evaluated and used to quantitatively compare the SSMs. Leave-one-out cross validation is used to evaluate SSM quality in terms of these measures. The mesh-based SSM is found to generalise better and is more compact, relative to the CPD-based SSM. Quality of the best-fit model instance from the trained SSMs, to test cases are evaluated using the Hausdorff distance (HD) and mean absolute surface distance (MASD) metrics.

  8. 3D Modeling Engine Representation Summary Report

    SciTech Connect

    Steven Prescott; Ramprasad Sampath; Curtis Smith; Timothy Yang

    2014-09-01

    Computers have been used for 3D modeling and simulation, but only recently have computational resources been able to give realistic results in a reasonable time frame for large complex models. This summary report addressed the methods, techniques, and resources used to develop a 3D modeling engine to represent risk analysis simulation for advanced small modular reactor structures and components. The simulations done for this evaluation were focused on external events, specifically tsunami floods, for a hypothetical nuclear power facility on a coastline.

  9. Realistic 3D computer model of the gerbil middle ear, featuring accurate morphology of bone and soft tissue structures.

    PubMed

    Buytaert, Jan A N; Salih, Wasil H M; Dierick, Manual; Jacobs, Patric; Dirckx, Joris J J

    2011-12-01

    In order to improve realism in middle ear (ME) finite-element modeling (FEM), comprehensive and precise morphological data are needed. To date, micro-scale X-ray computed tomography (μCT) recordings have been used as geometric input data for FEM models of the ME ossicles. Previously, attempts were made to obtain these data on ME soft tissue structures as well. However, due to low X-ray absorption of soft tissue, quality of these images is limited. Another popular approach is using histological sections as data for 3D models, delivering high in-plane resolution for the sections, but the technique is destructive in nature and registration of the sections is difficult. We combine data from high-resolution μCT recordings with data from high-resolution orthogonal-plane fluorescence optical-sectioning microscopy (OPFOS), both obtained on the same gerbil specimen. State-of-the-art μCT delivers high-resolution data on the 3D shape of ossicles and other ME bony structures, while the OPFOS setup generates data of unprecedented quality both on bone and soft tissue ME structures. Each of these techniques is tomographic and non-destructive and delivers sets of automatically aligned virtual sections. The datasets coming from different techniques need to be registered with respect to each other. By combining both datasets, we obtain a complete high-resolution morphological model of all functional components in the gerbil ME. The resulting 3D model can be readily imported in FEM software and is made freely available to the research community. In this paper, we discuss the methods used, present the resulting merged model, and discuss the morphological properties of the soft tissue structures, such as muscles and ligaments.

  10. Study of materials and machines for 3D printed large-scale, flexible electronic structures using fused deposition modeling

    NASA Astrophysics Data System (ADS)

    Hwang, Seyeon

    The 3 dimensional printing (3DP), called to additive manufacturing (AM) or rapid prototyping (RP), is emerged to revolutionize manufacturing and completely transform how products are designed and fabricated. A great deal of research activities have been carried out to apply this new technology to a variety of fields. In spite of many endeavors, much more research is still required to perfect the processes of the 3D printing techniques especially in the area of the large-scale additive manufacturing and flexible printed electronics. The principles of various 3D printing processes are briefly outlined in the Introduction Section. New types of thermoplastic polymer composites aiming to specified functional applications are also introduced in this section. Chapter 2 shows studies about the metal/polymer composite filaments for fused deposition modeling (FDM) process. Various metal particles, copper and iron particles, are added into thermoplastics polymer matrices as the reinforcement filler. The thermo-mechanical properties, such as thermal conductivity, hardness, tensile strength, and fracture mechanism, of composites are tested to figure out the effects of metal fillers on 3D printed composite structures for the large-scale printing process. In Chapter 3, carbon/polymer composite filaments are developed by a simple mechanical blending process with an aim of fabricating the flexible 3D printed electronics as a single structure. Various types of carbon particles consisting of multi-wall carbon nanotube (MWCNT), conductive carbon black (CCB), and graphite are used as the conductive fillers to provide the thermoplastic polyurethane (TPU) with improved electrical conductivity. The mechanical behavior and conduction mechanisms of the developed composite materials are observed in terms of the loading amount of carbon fillers in this section. Finally, the prototype flexible electronics are modeled and manufactured by the FDM process using Carbon/TPU composite filaments and

  11. Crowdsourcing Based 3d Modeling

    NASA Astrophysics Data System (ADS)

    Somogyi, A.; Barsi, A.; Molnar, B.; Lovas, T.

    2016-06-01

    Web-based photo albums that support organizing and viewing the users' images are widely used. These services provide a convenient solution for storing, editing and sharing images. In many cases, the users attach geotags to the images in order to enable using them e.g. in location based applications on social networks. Our paper discusses a procedure that collects open access images from a site frequently visited by tourists. Geotagged pictures showing the image of a sight or tourist attraction are selected and processed in photogrammetric processing software that produces the 3D model of the captured object. For the particular investigation we selected three attractions in Budapest. To assess the geometrical accuracy, we used laser scanner and DSLR as well as smart phone photography to derive reference values to enable verifying the spatial model obtained from the web-album images. The investigation shows how detailed and accurate models could be derived applying photogrammetric processing software, simply by using images of the community, without visiting the site.

  12. Quiescent Prominences in the Era of ALMA: Simulated Observations Using the 3D Whole-prominence Fine Structure Model

    NASA Astrophysics Data System (ADS)

    Gunár, Stanislav; Heinzel, Petr; Mackay, Duncan H.; Anzer, Ulrich

    2016-12-01

    We use the detailed 3D whole-prominence fine structure model to produce the first simulated high-resolution ALMA observations of a modeled quiescent solar prominence. The maps of synthetic brightness temperature and optical thickness shown in the present paper are produced using a visualization method for synthesis of the submillimeter/millimeter radio continua. We have obtained the simulated observations of both the prominence at the limb and the filament on the disk at wavelengths covering a broad range that encompasses the full potential of ALMA. We demonstrate here extent to which the small-scale and large-scale prominence and filament structures will be visible in the ALMA observations spanning both the optically thin and thick regimes. We analyze the relationship between the brightness and kinetic temperature of the prominence plasma. We also illustrate the opportunities ALMA will provide for studying the thermal structure of the prominence plasma from the cores of the cool prominence fine structure to the prominence-corona transition region. In addition, we show that detailed 3D modeling of entire prominences with their numerous fine structures will be important for the correct interpretation of future ALMA observations of prominences.

  13. Modelling a 3D structure for EgDf1 from shape Echinococcus granulosus: putative epitopes, phosphorylation motifs and ligand

    NASA Astrophysics Data System (ADS)

    Paulino, M.; Esteves, A.; Vega, M.; Tabares, G.; Ehrlich, R.; Tapia, O.

    1998-07-01

    EgDf1 is a developmentally regulated protein from the parasite Echinococcus granulosus related to a family of hydrophobic ligand binding proteins. This protein could play a crucial role during the parasite life cycle development since this organism is unable to synthetize most of their own lipids de novo. Furthermore, it has been shown that two related protein from other parasitic platyhelminths (Fh15 from Fasciola hepatica and Sm14 from Schistosoma mansoni) are able to confer protective inmunity against experimental infection in animal models. A three-dimensional structure would help establishing structure/function relationships on a knowledge based manner. 3D structures for EgDf1 protein were modelled by using myelin P2 (mP2) and intestine fatty acid binding protein (I-FABP) as templates. Molecular dynamics techniques were used to validate the models. Template mP2 yielded the best 3D structure for EgDf1. Palmitic and oleic acids were docked inside EgDf1. The present theoretical results suggest definite location in the secondary structure of the epitopic regions, consensus phosphorylation motifs and oleic acid as a good ligand candidate to EgDf1. This protein might well be involved in the process of supplying hydrophobic metabolites for membrane biosynthesis and for signaling pathways.

  14. New metrics for comparing and assessing discrepancies between RNA 3D structures and models

    PubMed Central

    Parisien, Marc; Cruz, José Almeida; Westhof, Éric; Major, François

    2009-01-01

    To benchmark progress made in RNA three-dimensional modeling and assess newly developed techniques, reliable and meaningful comparison metrics and associated tools are necessary. Generally, the average root-mean-square deviations (RMSDs) are quoted. However, RMSD can be misleading since errors are spread over the whole molecule and do not account for the specificity of RNA base interactions. Here, we introduce two new metrics that are particularly suitable to RNAs: the deformation index and deformation profile. The deformation index is calibrated by the interaction network fidelity, which considers base–base-stacking and base–base-pairing interactions within the target structure. The deformation profile highlights dissimilarities between structures at the nucleotide scale for both intradomain and interdomain interactions. Our results show that there is little correlation between RMSD and interaction network fidelity. The deformation profile is a tool that allows for rapid assessment of the origins of discrepancies. PMID:19710185

  15. Reverse modeling of 2D and 3D diapiric salt structures

    NASA Astrophysics Data System (ADS)

    Fernandez, N.; Kaus, B.

    2013-12-01

    Mechanical forward modeling of salt diapirs formed by two different processes (differential loading and buoyancy driven) has been widely performed with numerical codes in many studies, whereas works focusing on the dynamic retro-deformation of such structures remain scarce. Buoyancy driven diapirs, in which the density difference between salt and overburden induces upward motion of salt, have been successfully retro-deformed in two and three dimensions using simple rheologies for the salt and overburden (e.g., Kaus & Podladchikov 2001). However, retro-deformation of down-building diapirs (syndepositional process in which salt structures grow while sediments are being deposited) using mechanical codes has only been done in two dimensions (e.g., Ismael-Zadeh et al. 2001), even though the importance of three-dimensionality in salt diapirism is accepted. We have used the two-dimensional visco-elasto-plastic finite element code MILAMIN_VEP to perform both forward and backward simulations and to check the validity of a reversed time step method (Kaus & Podladchikov 2001 and Ismael-Zadeh et al. 2001) for a wide range of parameters, variable sedimentation rates, and for non-linear rheologies. Forward simulations are run until the salt layer is exhausted and then a reverse time step is applied in order to retro-deform the model. Down-building process was mimicked using a fast-erosion condition at the surface, which keeps it flat and redistributes material at every time step. Initially, we have tested our method by retro-deforming salt structures that develop from an interface that is sinusoidally perturbed. More realistic simulations were performed by starting with randomly perturbed salt interface and using different rheological parameters for the salt and the overburden as well as variable sedimentation rates. Once the method has been proved successful for different parameters in two dimensions, the finite differences parallel code LaMEM has also been used to dynamically

  16. Deformable modeling using a 3D boundary representation with quadratic constraints on the branching structure of the Blum skeleton.

    PubMed

    Yushkevich, Paul A; Zhang, Hui Gary

    2013-01-01

    We propose a new approach for statistical shape analysis of 3D anatomical objects based on features extracted from skeletons. Like prior work on medial representations, the approach involves deforming a template to target shapes in a way that preserves the branching structure of the skeleton and provides intersubject correspondence. However, unlike medial representations, which parameterize the skeleton surfaces explicitly, our representation is boundary-centric, and the skeleton is implicit. Similar to prior constrained modeling methods developed 2D objects or tube-like 3D objects, we impose symmetry constraints on tuples of boundary points in a way that guarantees the preservation of the skeleton's topology under deformation. Once discretized, the problem of deforming a template to a target shape is formulated as a quadratically constrained quadratic programming problem. The new technique is evaluated in terms of its ability to capture the shape of the corpus callosum tract extracted from diffusion-weighted MRI.

  17. Constructing Arguments with 3-D Printed Models

    ERIC Educational Resources Information Center

    McConnell, William; Dickerson, Daniel

    2017-01-01

    In this article, the authors describe a fourth-grade lesson where 3-D printing technologies were not only a stimulus for engagement but also served as a modeling tool providing meaningful learning opportunities. Specifically, fourth-grade students construct an argument that animals' external structures function to support survival in a particular…

  18. Constructing Arguments with 3-D Printed Models

    ERIC Educational Resources Information Center

    McConnell, William; Dickerson, Daniel

    2017-01-01

    In this article, the authors describe a fourth-grade lesson where 3-D printing technologies were not only a stimulus for engagement but also served as a modeling tool providing meaningful learning opportunities. Specifically, fourth-grade students construct an argument that animals' external structures function to support survival in a particular…

  19. Design of 3d Topological Data Structure for 3d Cadastre Objects

    NASA Astrophysics Data System (ADS)

    Zulkifli, N. A.; Rahman, A. Abdul; Hassan, M. I.

    2016-09-01

    This paper describes the design of 3D modelling and topological data structure for cadastre objects based on Land Administration Domain Model (LADM) specifications. Tetrahedral Network (TEN) is selected as a 3D topological data structure for this project. Data modelling is based on the LADM standard and it is used five classes (i.e. point, boundary face string, boundary face, tetrahedron and spatial unit). This research aims to enhance the current cadastral system by incorporating 3D topology model based on LADM standard.

  20. Advanced 3D electromagnetic and particle-in-cell modeling on structured/unstructured hybrid grids

    SciTech Connect

    Seidel, D.B.; Pasik, M.F.; Kiefer, M.L.; Riley, D.J.; Turner, C.D.

    1998-01-01

    New techniques have been recently developed that allow unstructured, free meshes to be embedded into standard 3-dimensional, rectilinear, finite-difference time-domain grids. The resulting hybrid-grid modeling capability allows the higher resolution and fidelity of modeling afforded by free meshes to be combined with the simplicity and efficiency of rectilinear techniques. Integration of these new methods into the full-featured, general-purpose QUICKSILVER electromagnetic, Particle-In-Cell (PIC) code provides new modeling capability for a wide variety of electromagnetic and plasma physics problems. To completely exploit the integration of this technology into QUICKSILVER for applications requiring the self-consistent treatment of charged particles, this project has extended existing PIC methods for operation on these hybrid unstructured/rectilinear meshes. Several technical issues had to be addressed in order to accomplish this goal, including the location of particles on the unstructured mesh, adequate conservation of charge, and the proper handling of particles in the transition region between structured and unstructured portions of the hybrid grid.

  1. 3-D numerical modeling for axisymmetrical piezoelectric structures: application to high-frequency ultrasonic transducers.

    PubMed

    Filoux, Erwan; Callé, Samuel; Lou-Moeller, Rasmus; Lethiecq, Marc; Levassort, Franck

    2010-05-01

    The transient analysis of piezoelectric transducers is often performed using finite-element or finite-difference time-domain methods, which efficiently calculate the vibration of the structure but whose numerical dispersion prevents the modeling of waves propagating over large distances. A second analytical or numerical simulation is therefore often required to calculate the pressure field in the propagating medium (typically water) to deduce many important characteristics of the transducer, such as spatial resolutions and side lobe levels. This is why a hybrid algorithm was developed, combining finite- difference and pseudo-spectral methods in the case of 2-D configurations to simulate accurately both the generation of acoustic waves by the piezoelectric transducer and their propagation in the surrounding media using a single model. The algorithm was redefined in this study to take all three dimensions into account and to model single-element transducers, which usually present axisymmetrical geometry. This method was validated through comparison of its results with those of finite-element software, and was used to simulate the behavior of planar and lens-focused transducers. A high-frequency (30 MHz) transducer based on a screen-printed piezoelectric thick film was fabricated and characterized. The numerical results of the hybrid algorithm were found to be in good agreement with the experimental measurements of displacements at the surface of the transducer and of pressure radiated in water in front of the transducer.

  2. 3D Structured Grid Adaptation

    NASA Technical Reports Server (NTRS)

    Banks, D. W.; Hafez, M. M.

    1996-01-01

    Grid adaptation for structured meshes is the art of using information from an existing, but poorly resolved, solution to automatically redistribute the grid points in such a way as to improve the resolution in regions of high error, and thus the quality of the solution. This involves: (1) generate a grid vis some standard algorithm, (2) calculate a solution on this grid, (3) adapt the grid to this solution, (4) recalculate the solution on this adapted grid, and (5) repeat steps 3 and 4 to satisfaction. Steps 3 and 4 can be repeated until some 'optimal' grid is converged to but typically this is not worth the effort and just two or three repeat calculations are necessary. They also may be repeated every 5-10 time steps for unsteady calculations.

  3. Processes of Equatorial Thermal Structure: An Analysis of Galileo Temperature Profile with 3-D Model

    NASA Technical Reports Server (NTRS)

    Majeed, T.; Waite, J. H., Jr.; Bougher, S. W.; Gladstone, G. R.

    2005-01-01

    The Jupiter Thermosphere General Circulation Model (JTGCM) calculates the global dynamical structure of Jupiter's thermosphere self-consistently with its global thermal structure and composition. The main heat source that drives the thermospheric flow is high-latitude Joule heating. A secondary source of heating is the auroral process of particle precipitation. Global simulations of Jovian thermospheric dynamics indicate strong neutral outflows from the auroral ovals with velocities up to approximately 2 kilometers per second and subsequent convergence and downwelling at the Jovian equator. Such circulation is shown to be an important process for transporting significant amounts of auroral energy to equatorial latitudes and for regulating the global heat budget in a manner consistent with the high thermospheric temperatures observed by the Galileo probe. Adiabatic compression of the neutral atmosphere resulting from downward motion is an important source of equatorial heating (less than 0.06 microbar). The adiabatic heating continues to dominate between 0.06 and 0.2 microbar, but with an addition of comparable heating due to horizontal advection induced by the meridional flow. Thermal conduction plays an important role in transporting heat down to lower altitudes (greater than 0.2microbar) where it is balanced by the cooling associated with the wind transport processes. Interestingly, we find that radiative cooling caused by H3(+), CH4, and C2H2 emissions does not play a significant role in interpreting the Galileo temperature profile.

  4. In silico 3D structure modeling and inhibitor binding studies of human male germ cell-associated kinase.

    PubMed

    Tanneeru, Karunakar; Balla, Ashok Raja; Guruprasad, Lalitha

    2015-01-01

    Human male germ cell-associated kinase (hMAK) is an androgen-inducible gene in prostate epithelial cells, and it acts as a coactivator of androgen receptor signaling in prostate cancer. The 3D structure of the hMAK kinase was modeled based on the crystal structure of CDK2 kinase using comparative modeling methods, and the ATP-binding site was characterized. We have collected five inhibitors of hMAK from the literature and docked into the ATP-binding site of the kinase domain. Solvated interaction energies (SIE) of inhibitor binding are calculated from the molecular dynamics simulations trajectories of protein-inhibitor complexes. The contribution from each active site residue in hMAK toward inhibitor binding revealed the nature and extent of interactions between inhibitors and individual residues. The main chain atoms of Met79 invariably form hydrogen bonds with all five inhibitors. The amino acids Leu7, Val15, and Leu129 stabilize the inhibitors via CH-pi interactions. The Asp140 in the active site and Glu77 in hinge region show characteristic hydrogen bonding interactions with inhibitors. From SIE, the residue-wise interactions revealed the nature of non-bonding contacts and modifications required to increase the inhibitor activity. Our work provides 3D model structure of hMAK and molecular basis for the mechanisms of hMAK inhibition at atomic level that aid in designing new potent inhibitors.

  5. Alpine fold-and-thrust structures revealed: A 3D model from the Helvetic Zone (Säntis area, Switzerland)

    NASA Astrophysics Data System (ADS)

    Sala, Paola; Pfiffner, Adrian; Frehner, Marcel

    2013-04-01

    To investigate the geometrical relationships between folding and thrust faulting, a 3D model of the Helvetic fold-and-thrust belt in Eastern Switzerland is built from several cross-sections in the Säntis area, between Hoher Kasten and Wildhaus. Existing cross-sections from Schlatter (1941), Kempf (1966), and Pfiffner (2000; 2011) were partly redrawn and cross-checked for line length balancing. Additional cross-sections based on surface geology were newly constructed to fill areas with a low cross-section density and to solve geological problems. The interpolation of the formation interfaces and the thrusts between the cross-sections allowed generating six main surfaces corresponding to the base of the Öhrli and Betlis Limestones, the Helvetic Kieselkalk, the Schrattenkalk and Garschella Formations, and the Seewen Limestone. The main structural elements in the Säntis area, such as the Säntis Thrust or the Sax-Schwende Fault, are also implemented in the model. The 3D model highlights the shape of the main anticline-syncline pairs (e.g., Altmann-Wildseeli, Schafberg-Moor, Roslenfirst-Mutschen, etc...) and how these fold trains vary in amplitude and wavelength along strike. The model also clearly shows the lateral extension, the trend, and the variation in displacement of the principal faults. The reconstruction of 3D horizons allows the geologists investigating cross-sections along any given direction. The 3D model is useful to understand how the changes of the internal nappe structures, namely folds and thrust faults, change along strike. Such changes occur either across transverse faults or in a more gradual manner. The model can and will also be used as a base to perform retrodeformation and strain estimation. Shortening will be calculated using the base Schrattenkalk as the reference horizon. REFERENCES Pfiffner, O.A., 2000: Cross-sections in Funk, H., Habich, J.K., Hantke, R. & Pfiffner, O.A., 2000: Blatt 1115 Säntis - Geologischer Atlas der Schweiz 1

  6. Crustal density structure in northwestern South America derived from analysis and 3-D modeling of gravity and seismicity data

    NASA Astrophysics Data System (ADS)

    Sanchez-Rojas, J.; Palma, M.

    2014-11-01

    This paper presents a three-dimensional (3-D) interpretation of new gravity and seismicity datasets for northern South America. A 3-D forward density model was constructed on the basis of deep wide-angle seismic refraction sections, Moho depth from receiver functions, and surface geology. Density values were estimated from published borehole data for sediments by using empirical velocity-density functions and considering mineralogical-chemical composition variations under typical pressure-temperature conditions for upper and lower crustal rocks. The modeled 3-D density structure was kept as simple as possible. The continental and oceanic plates were formed by two sedimentary bodies, one crustal body, and one mantle lithosphere body overlying a sub-lithospheric mantle. The Caribbean plate was modeled with an atypical crustal thickness of ~ 18 km (including sediments). The geometry of the Caribbean plate was modeled using a combination of gravity modeling and analyses of the seismicity and focal-mechanism solutions. Intermediate seismicity and the orientation of the T-axes appeared aligned along the predicted position of the slab. As a result, the estimated slab dip angle under Maracaibo and the Mérida Andes was ~ 15° and increases up to ~ 20° after 100 km depth. The model shows two orientations in the slab strike: ~ N150°E ± 5 in western Colombia and southward underneath the Maracaibo block. The modeling results suggest that the northern South American upper and lower crusts are relatively light and the density of the Caribbean crust is typical for an oceanic crust.

  7. Mammalian olfactory receptors: molecular mechanisms of odorant detection, 3D-modeling, and structure-activity relationships.

    PubMed

    Persuy, Marie-Annick; Sanz, Guenhaël; Tromelin, Anne; Thomas-Danguin, Thierry; Gibrat, Jean-François; Pajot-Augy, Edith

    2015-01-01

    This chapter describes the main characteristics of olfactory receptor (OR) genes of vertebrates, including generation of this large multigenic family and pseudogenization. OR genes are compared in relation to evolution and among species. OR gene structure and selection of a given gene for expression in an olfactory sensory neuron (OSN) are tackled. The specificities of OR proteins, their expression, and their function are presented. The expression of OR proteins in locations other than the nasal cavity is regulated by different mechanisms, and ORs display various additional functions. A conventional olfactory signal transduction cascade is observed in OSNs, but individual ORs can also mediate different signaling pathways, through the involvement of other molecular partners and depending on the odorant ligand encountered. ORs are engaged in constitutive dimers. Ligand binding induces conformational changes in the ORs that regulate their level of activity depending on odorant dose. When present, odorant binding proteins induce an allosteric modulation of OR activity. Since no 3D structure of an OR has been yet resolved, modeling has to be performed using the closest G-protein-coupled receptor 3D structures available, to facilitate virtual ligand screening using the models. The study of odorant binding modes and affinities may infer best-bet OR ligands, to be subsequently checked experimentally. The relationship between spatial and steric features of odorants and their activity in terms of perceived odor quality are also fields of research that development of computing tools may enhance.

  8. 3-D structural modeling of humic acids through experimental characterization, computer assisted structure elucidation and atomistic simulations. 1. Chelsea soil humic acid.

    PubMed

    Diallo, Mamadou S; Simpson, Andre; Gassman, Paul; Faulon, Jean Loup; Johnson, James H; Goddard, William A; Hatcher, Patrick G

    2003-05-01

    This paper describes an integrated experimental and computational framework for developing 3-D structural models for humic acids (HAs). This approach combines experimental characterization, computer assisted structure elucidation (CASE), and atomistic simulations to generate all 3-D structural models or a representative sample of these models consistent with the analytical data and bulk thermodynamic/structural properties of HAs. To illustrate this methodology, structural data derived from elemental analysis, diffuse reflectance FT-IR spectroscopy, 1-D/2-D 1H and 13C solution NMR spectroscopy, and electrospray ionization quadrupole time-of-flight mass spectrometry (ESI QqTOF MS) are employed as input to the CASE program SIGNATURE to generate all 3-D structural models for Chelsea soil humic acid (HA). These models are subsequently used as starting 3-D structures to carry out constant temperature-constant pressure molecular dynamics simulations to estimate their bulk densities and Hildebrand solubility parameters. Surprisingly, only a few model isomers are found to exhibit molecular compositions and bulk thermodynamic properties consistent with the experimental data. The simulated 13C NMR spectrum of an equimolar mixture of these model isomers compares favorably with the measured spectrum of Chelsea soil HA.

  9. 3-D structural modeling of humic acids through experimental characterization, computer assisted structure elucidation and atomistic simulations 1. Chelsea soil humic acid.

    SciTech Connect

    Gassman, Paul; Hatcher, Patrick G.; Faulon, Jean-Loup Michel; Simpson, Andre; Goddard, William A., III; Diallo, Mamadou S.; Johnson, James H. Jr.

    2003-07-01

    This paper describes an integrated experimental and computational framework for developing 3-D structural models for humic acids (HAs). This approach combines experimental characterization, computer assisted structure elucidation (CASE), and atomistic simulations to generate all 3-D structural models or a representative sample of these models consistent with the analytical data and bulk thermodynamic/structural properties of HAs. To illustrate this methodology, structural data derived from elemental analysis, diffuse reflectance FT-IR spectroscopy, 1-D/2-D {sup 1}H and {sup 13}C solution NMR spectroscopy, and electrospray ionization quadrupole time-of-flight mass spectrometry (ESI QqTOF MS) are employed as input to the CASE program SIGNATURE to generate all 3-D structural models for Chelsea soil humic acid (HA). These models are subsequently used as starting 3-D structures to carry out constant temperature-constant pressure molecular dynamics simulations to estimate their bulk densities and Hildebrand solubility parameters. Surprisingly, only a few model isomers are found to exhibit molecular compositions and bulk thermodynamic properties consistent with the experimental data. The simulated {sup 13}C NMR spectrum of an equimolar mixture of these model isomers compares favorably with the measured spectrum of Chelsea soil HA.

  10. 3-D seismic tomographic modelling of the crustal structure of northwestern Svalbard based on deep seismic soundings

    NASA Astrophysics Data System (ADS)

    Czuba, Wojciech

    2016-11-01

    Wide angle refraction and reflection measurements were carried out in the passive continental margin zone of the northwestern Svalbard during several expeditions in 1978-1999. Data from a set of 2-D archival and modern seismic profiles recorded in-line and off-line, and from an additional permanent seismic station, were altogether used for seismic modelling of the crustal structure of the study area. Seismic arrivals (airgun and chemical explosive sources) were recorded by land (onshore) seismic stations, ocean bottom seismometers (OBS), and ocean bottom hydrophone stations (OBH). Good quality refracted and reflected P waves have provided an excellent data base for a seismic modelling. Chemical explosive sources were recorded even up to 300 km distances. The 3-D tomographic inversion method was applied. The results are comparable to the earlier 2-D modelling. Additional off-line information allowed to develop a 3-D image of the crustal structure. The continental crust thins to the west and north. A minimum depth of about 6 km to the Moho interface was determined east of the Molloy Deep and in the Knipovich Ridge. The Moho discontinuity deepens down to about 30 km below the continental crust of Spitsbergen.

  11. 3-D seismic tomographic modelling of the crustal structure of northwestern Svalbard based on deep seismic soundings

    NASA Astrophysics Data System (ADS)

    Czuba, Wojciech

    2017-01-01

    Wide angle refraction and reflection measurements were carried out in the passive continental margin zone of the northwestern Svalbard during several expeditions in 1978-1999. Data from a set of 2-D archival and modern seismic profiles recorded in-line and off-line, and from an additional permanent seismic station, were altogether used for seismic modelling of the crustal structure of the study area. Seismic arrivals (airgun and chemical explosive sources) were recorded by land (onshore) seismic stations, ocean bottom seismometers (OBS), and ocean bottom hydrophone stations (OBH). Good quality refracted and reflected P waves have provided an excellent data base for a seismic modelling. Chemical explosive sources were recorded even up to 300 km distances. The 3-D tomographic inversion method was applied. The results are comparable to the earlier 2-D modelling. Additional off-line information allowed to develop a 3-D image of the crustal structure. The continental crust thins to the west and north. A minimum depth of about 6 km to the Moho interface was determined east of the Molloy Deep and in the Knipovich Ridge. The Moho discontinuity deepens down to about 30 km below the continental crust of Spitsbergen.

  12. Computational modeling of RNA 3D structures, with the aid of experimental restraints

    PubMed Central

    Magnus, Marcin; Matelska, Dorota; Łach, Grzegorz; Chojnowski, Grzegorz; Boniecki, Michal J; Purta, Elzbieta; Dawson, Wayne; Dunin-Horkawicz, Stanislaw; Bujnicki, Janusz M

    2014-01-01

    In addition to mRNAs whose primary function is transmission of genetic information from DNA to proteins, numerous other classes of RNA molecules exist, which are involved in a variety of functions, such as catalyzing biochemical reactions or performing regulatory roles. In analogy to proteins, the function of RNAs depends on their structure and dynamics, which are largely determined by the ribonucleotide sequence. Experimental determination of high-resolution RNA structures is both laborious and difficult, and therefore, the majority of known RNAs remain structurally uncharacterized. To address this problem, computational structure prediction methods were developed that simulate either the physical process of RNA structure formation (“Greek science” approach) or utilize information derived from known structures of other RNA molecules (“Babylonian science” approach). All computational methods suffer from various limitations that make them generally unreliable for structure prediction of long RNA sequences. However, in many cases, the limitations of computational and experimental methods can be overcome by combining these two complementary approaches with each other. In this work, we review computational approaches for RNA structure prediction, with emphasis on implementations (particular programs) that can utilize restraints derived from experimental analyses. We also list experimental approaches, whose results can be relatively easily used by computational methods. Finally, we describe case studies where computational and experimental analyses were successfully combined to determine RNA structures that would remain out of reach for each of these approaches applied separately. PMID:24785264

  13. The Learner Characteristics, Features of Desktop 3D Virtual Reality Environments, and College Chemistry Instruction: A Structural Equation Modeling Analysis

    ERIC Educational Resources Information Center

    Merchant, Zahira; Goetz, Ernest T.; Keeney-Kennicutt, Wendy; Kwok, Oi-man; Cifuentes, Lauren; Davis, Trina J.

    2012-01-01

    We examined a model of the impact of a 3D desktop virtual reality environment on the learner characteristics (i.e. perceptual and psychological variables) that can enhance chemistry-related learning achievements in an introductory college chemistry class. The relationships between the 3D virtual reality features and the chemistry learning test as…

  14. The Learner Characteristics, Features of Desktop 3D Virtual Reality Environments, and College Chemistry Instruction: A Structural Equation Modeling Analysis

    ERIC Educational Resources Information Center

    Merchant, Zahira; Goetz, Ernest T.; Keeney-Kennicutt, Wendy; Kwok, Oi-man; Cifuentes, Lauren; Davis, Trina J.

    2012-01-01

    We examined a model of the impact of a 3D desktop virtual reality environment on the learner characteristics (i.e. perceptual and psychological variables) that can enhance chemistry-related learning achievements in an introductory college chemistry class. The relationships between the 3D virtual reality features and the chemistry learning test as…

  15. Bridging the Resolution Gap in Structural Modeling of 3D Genome Organization

    PubMed Central

    Marti-Renom, Marc A.; Mirny, Leonid A.

    2011-01-01

    Over the last decade, and especially after the advent of fluorescent in situ hybridization imaging and chromosome conformation capture methods, the availability of experimental data on genome three-dimensional organization has dramatically increased. We now have access to unprecedented details of how genomes organize within the interphase nucleus. Development of new computational approaches to leverage this data has already resulted in the first three-dimensional structures of genomic domains and genomes. Such approaches expand our knowledge of the chromatin folding principles, which has been classically studied using polymer physics and molecular simulations. Our outlook describes computational approaches for integrating experimental data with polymer physics, thereby bridging the resolution gap for structural determination of genomes and genomic domains. PMID:21779160

  16. Pattern formation of down-built salt structures: insights from 3D numerical models

    NASA Astrophysics Data System (ADS)

    Fernandez, Naiara; Kaus, Boris

    2015-04-01

    Many salt diapirs are thought to have formed as a result of down-building, which implies that the top of the diapir remained close to the surface during sediment deposition. This process is largely three-dimensional and in order to better understand what controls the patterns that form as a result of this down-building process, we here perform three-dimensional numerical models and compare the results with analytical models. In our models, we vary several parameters such as initial salt thickness, sedimentation rate, salt viscosity, salt-sediment viscosity contrast as well as the density of sediments. Down-building of three-dimensional diapirs only occurs for a certain range of parameters and is favored by lower sediment/salt viscosity contrasts and sedimentation rates in agreement with analytical predictions and findings from previous 2D models. However, the models show that the sedimentation rate has an additional effect on the formation and evolution of three-dimensional diapir patterns. At low sedimentation rates, salt ridges that form during early model stages remain preserved at later stages as well. For higher sedimentation rates, the initial salt ridges break up and form finger-like diapirs at the junction of salt ridges, which results in different salt exposure patterns at the surface. Once the initial pattern of diapirs is formed, higher sedimentation rate can also result in covered diapirs if the diapir extrusion velocity is insufficiently large. We quantify the effect of sedimentation rate on the number of diapirs exposed at the surface as well as on their spacing. In some cases, this final pattern is distinctly different from the initial polygonal pattern. We also study the extrusion of salt through time in the simulations, and show that it can be related to the geometries of the sedimentary layers surrounding the diapirs. Acknowledgements. Funding was provided by the European Research Council under the European Community's Seventh Framework Program

  17. Self assembled structures for 3D integration

    NASA Astrophysics Data System (ADS)

    Rao, Madhav

    Three dimensional (3D) micro-scale structures attached to a silicon substrate have various applications in microelectronics. However, formation of 3D structures using conventional micro-fabrication techniques are not efficient and require precise control of processing parameters. Self assembly is a method for creating 3D structures that takes advantage of surface area minimization phenomena. Solder based self assembly (SBSA), the subject of this dissertation, uses solder as a facilitator in the formation of 3D structures from 2D patterns. Etching a sacrificial layer underneath a portion of the 2D pattern allows the solder reflow step to pull those areas out of the substrate plane resulting in a folded 3D structure. Initial studies using the SBSA method demonstrated low yields in the formation of five different polyhedra. The failures in folding were primarily attributed to nonuniform solder deposition on the underlying metal pads. The dip soldering method was analyzed and subsequently refined. A modified dip soldering process provided improved yield among the polyhedra. Solder bridging referred as joining of solder deposited on different metal patterns in an entity influenced the folding mechanism. In general, design parameters such as small gap-spacings and thick metal pads were found to favor solder bridging for all patterns studied. Two types of soldering: face and edge soldering were analyzed. Face soldering refers to the application of solder on the entire metal face. Edge soldering indicates application of solder only on the edges of the metal face. Mechanical grinding showed that face soldered SBSA structures were void free and robust in nature. In addition, the face soldered 3D structures provide a consistent heat resistant solder standoff height that serve as attachments in the integration of dissimilar electronic technologies. Face soldered 3D structures were developed on the underlying conducting channel to determine the thermo-electric reliability of

  18. Internal structure and volcanic hazard potential of Mt Tongariro, New Zealand, from 3D gravity and magnetic models

    NASA Astrophysics Data System (ADS)

    Miller, Craig A.; Williams-Jones, Glyn

    2016-06-01

    A new 3D geophysical model of the Mt Tongariro Volcanic Massif (TgVM), New Zealand, provides a high resolution view of the volcano's internal structure and hydrothermal system, from which we derive implications for volcanic hazards. Geologically constrained 3D inversions of potential field data provides a greater level of insight into the volcanic structure than is possible from unconstrained models. A complex region of gravity highs and lows (± 6 mGal) is set within a broader, ~ 20 mGal gravity low. A magnetic high (1300 nT) is associated with Mt Ngauruhoe, while a substantial, thick, demagnetised area occurs to the north, coincident with a gravity low and interpreted as representing the hydrothermal system. The hydrothermal system is constrained to the west by major faults, interpreted as an impermeable barrier to fluid migration and extends to basement depth. These faults are considered low probability areas for future eruption sites, as there is little to indicate they have acted as magmatic pathways. Where the hydrothermal system coincides with steep topographic slopes, an increased likelihood of landslides is present and the newly delineated hydrothermal system maps the area most likely to have phreatic eruptions. Such eruptions, while small on a global scale, are important hazards at the TgVM as it is a popular hiking area with hundreds of visitors per day in close proximity to eruption sites. The model shows that the volume of volcanic material erupted over the lifespan of the TgVM is five to six times greater than previous estimates, suggesting a higher rate of magma supply, in line with global rates of andesite production. We suggest that our model of physical property distribution can be used to provide constraints for other models of dynamic geophysical processes occurring at the TgVM.

  19. The lithosphere-asthenosphere system beneath Ireland from integrated geophysical-petrological modeling II: 3D thermal and compositional structure

    NASA Astrophysics Data System (ADS)

    Fullea, J.; Muller, M. R.; Jones, A. G.; Afonso, J. C.

    2014-02-01

    The lithosphere-asthenosphere boundary (LAB) depth represents a fundamental parameter in any quantitative lithospheric model, controlling to a large extent the temperature distribution within the crust and the uppermost mantle. The tectonic history of Ireland includes early Paleozoic closure of the Iapetus Ocean across the Iapetus Suture Zone (ISZ), and in northeastern Ireland late Paleozoic to early Mesozoic crustal extension, during which thick Permo-Triassic sedimentary successions were deposited, followed by early Cenozoic extrusion of large scale flood basalts. Although the crustal structure in Ireland and neighboring offshore areas is fairly well constrained, with the notable exception of the crust beneath Northern Ireland, the Irish uppermost mantle remains to date relatively unknown. In particular, the nature and extent of a hypothetical interaction between a putative proto Icelandic mantle plume and the Irish and Scottish lithosphere during the Tertiary opening of the North Atlantic has long been discussed in the literature with diverging conclusions. In this work, the present-day thermal and compositional structure of the lithosphere in Ireland is modeled based on a geophysical-petrological approach (LitMod3D) that combines comprehensively a large variety of data (namely elevation, surface heat flow, potential fields, xenoliths and seismic tomography models), reducing the inherent uncertainties and trade-offs associated with classical modeling of those individual data sets. The preferred 3D lithospheric models show moderate lateral density variations in Ireland characterized by a slightly thickened lithosphere along the SW-NE trending ISZ, and a progressive lithospheric thinning from southern Ireland towards the north. The mantle composition in the southern half of Ireland (East Avalonia) is relatively and uniformly fertile (i.e., typical Phanerozoic mantle), whereas the lithospheric composition in the northern half of Ireland (Laurentia) seems to vary

  20. Discovering Structural Regularity in 3D Geometry

    PubMed Central

    Pauly, Mark; Mitra, Niloy J.; Wallner, Johannes; Pottmann, Helmut; Guibas, Leonidas J.

    2010-01-01

    We introduce a computational framework for discovering regular or repeated geometric structures in 3D shapes. We describe and classify possible regular structures and present an effective algorithm for detecting such repeated geometric patterns in point- or mesh-based models. Our method assumes no prior knowledge of the geometry or spatial location of the individual elements that define the pattern. Structure discovery is made possible by a careful analysis of pairwise similarity transformations that reveals prominent lattice structures in a suitable model of transformation space. We introduce an optimization method for detecting such uniform grids specifically designed to deal with outliers and missing elements. This yields a robust algorithm that successfully discovers complex regular structures amidst clutter, noise, and missing geometry. The accuracy of the extracted generating transformations is further improved using a novel simultaneous registration method in the spatial domain. We demonstrate the effectiveness of our algorithm on a variety of examples and show applications to compression, model repair, and geometry synthesis. PMID:21170292

  1. Scalable 3D GIS environment managed by 3D-XML-based modeling

    NASA Astrophysics Data System (ADS)

    Shi, Beiqi; Rui, Jianxun; Chen, Neng

    2008-10-01

    Nowadays, the namely 3D GIS technologies become a key factor in establishing and maintaining large-scale 3D geoinformation services. However, with the rapidly increasing size and complexity of the 3D models being acquired, a pressing needed for suitable data management solutions has become apparent. This paper outlines that storage and exchange of geospatial data between databases and different front ends like 3D models, GIS or internet browsers require a standardized format which is capable to represent instances of 3D GIS models, to minimize loss of information during data transfer and to reduce interface development efforts. After a review of previous methods for spatial 3D data management, a universal lightweight XML-based format for quick and easy sharing of 3D GIS data is presented. 3D data management based on XML is a solution meeting the requirements as stated, which can provide an efficient means for opening a new standard way to create an arbitrary data structure and share it over the Internet. To manage reality-based 3D models, this paper uses 3DXML produced by Dassault Systemes. 3DXML uses opening XML schemas to communicate product geometry, structure and graphical display properties. It can be read, written and enriched by standard tools; and allows users to add extensions based on their own specific requirements. The paper concludes with the presentation of projects from application areas which will benefit from the functionality presented above.

  2. Unit cell geometry of 3-D braided structures

    NASA Technical Reports Server (NTRS)

    Du, Guang-Wu; Ko, Frank K.

    1993-01-01

    The traditional approach used in modeling of composites reinforced by three-dimensional (3-D) braids is to assume a simple unit cell geometry of a 3-D braided structure with known fiber volume fraction and orientation. In this article, we first examine 3-D braiding methods in the light of braid structures, followed by the development of geometric models for 3-D braids using a unit cell approach. The unit cell geometry of 3-D braids is identified and the relationship of structural parameters such as yarn orientation angle and fiber volume fraction with the key processing parameters established. The limiting geometry has been computed by establishing the point at which yarns jam against each other. Using this factor makes it possible to identify the complete range of allowable geometric arrangements for 3-D braided preforms. This identified unit cell geometry can be translated to mechanical models which relate the geometrical properties of fabric preforms to the mechanical responses of composite systems.

  3. Unit cell geometry of 3-D braided structures

    NASA Technical Reports Server (NTRS)

    Du, Guang-Wu; Ko, Frank K.

    1993-01-01

    The traditional approach used in modeling of composites reinforced by three-dimensional (3-D) braids is to assume a simple unit cell geometry of a 3-D braided structure with known fiber volume fraction and orientation. In this article, we first examine 3-D braiding methods in the light of braid structures, followed by the development of geometric models for 3-D braids using a unit cell approach. The unit cell geometry of 3-D braids is identified and the relationship of structural parameters such as yarn orientation angle and fiber volume fraction with the key processing parameters established. The limiting geometry has been computed by establishing the point at which yarns jam against each other. Using this factor makes it possible to identify the complete range of allowable geometric arrangements for 3-D braided preforms. This identified unit cell geometry can be translated to mechanical models which relate the geometrical properties of fabric preforms to the mechanical responses of composite systems.

  4. Mapping tropical biodiversity using spectroscopic imagery : characterization of structural and chemical diversity with 3-D radiative transfer modeling

    NASA Astrophysics Data System (ADS)

    Feret, J. B.; Gastellu-Etchegorry, J. P.; Lefèvre-Fonollosa, M. J.; Proisy, C.; Asner, G. P.

    2014-12-01

    The accelerating loss of biodiversity is a major environmental trend. Tropical ecosystems are particularly threatened due to climate change, invasive species, farming and natural resources exploitation. Recent advances in remote sensing of biodiversity confirmed the potential of high spatial resolution spectroscopic imagery for species identification and biodiversity mapping. Such information bridges the scale-gap between small-scale, highly detailed field studies and large-scale, low-resolution satellite observations. In order to produce fine-scale resolution maps of canopy alpha-diversity and beta-diversity of the Peruvian Amazonian forest, we designed, applied and validated a method based on spectral variation hypothesis to CAO AToMS (Carnegie Airborne Observatory Airborne Taxonomic Mapping System) images, acquired from 2011 to 2013. There is a need to understand on a quantitative basis the physical processes leading to this spectral variability. This spectral variability mainly depends on canopy chemistry, structure, and sensor's characteristics. 3D radiative transfer modeling provides a powerful framework for the study of the relative influence of each of these factors in dense and complex canopies. We simulated series of spectroscopic images with the 3D radiative model DART, with variability gradients in terms of leaf chemistry, individual tree structure, spatial and spectral resolution, and applied methods for biodiversity mapping. This sensitivity study allowed us to determine the relative influence of these factors on the radiometric signal acquired by different types of sensors. Such study is particularly important to define the domain of validity of our approach, to refine requirements for the instrumental specifications, and to help preparing hyperspectral spatial missions to be launched at the horizon 2015-2025 (EnMAP, PRISMA, HISUI, SHALOM, HYSPIRI, HYPXIM). Simulations in preparation include topographic variations in order to estimate the robustness

  5. [Digital modeling for the individual mandibular 3D mesh scaffold based on 3D printing technology].

    PubMed

    Yan, Rongzeng; Luo, Danmei; Qin, Xiaoyu; Li, Runxin; Rong, Qiguo; Hu, Min

    2016-05-01

    To investigate an ideal modeling method of designing 3D mesh scaffold substitutes based on tissue engineering to restore mandibular bone defects. By analyzing the theoretical model from titanium scaffolds fabricated by 3D printing, the feasibility and effectiveness of the proposed methodology were verified. Based on the CT scanned data of a subject, the Mimics 15.0 and Geomagic studio 12.0 reverse engineering software were adopted to generate surface model of mandibular bone and the defect area was separated from the 3D model of bone. Then prosthesis was designed via mirror algorithm, in which outer shape was used as the external shape of scaffold. Unigraphics software NX 8.5 was applied on Boolean calculation of subtraction between prosthesis and regular microstructure structure and ANSYS 14.0 software was used to design the inner construction of 3D mesh scaffolds. The topological structure and the geometrical parameters of 3D mesh titanium scaffolds were adjusted according to the aim of optimized structure and maximal strength with minimal weight. The 3D mesh scaffolds solid model through two kinds of computer-aided methods was input into 3D printing equipment to fabricate titanium scaffolds. Individual scaffolds were designed successfully by two modeling methods. The finite element optimization made 10% decrease of the stress peak and volume decrease of 43%, and the porosity increased to 76.32%. This modeling method was validated by 3D printing titanium scaffold to be feasible and effective. 3D printing technology combined with finite element topology optimization to obtain the ideal mandibular 3D mesh scaffold is feasible and effective.

  6. FDM simulation of earthquakes off western Kyushu, Japan, using a land-ocean unified 3D structure model

    NASA Astrophysics Data System (ADS)

    Okamoto, Taro; Takenaka, Hiroshi; Nakamura, Takeshi; Hara, Tatsuhiko

    2017-07-01

    Seismic activity occurred off western Kyushu, Japan, at the northern end of the Okinawa Trough on May 6, 2016 (14:11 JST), 22 days after the onset of the 2016 Kumamoto earthquake sequence. The area is adjacent to the Beppu-Shimabara graben where the 2016 Kumamoto earthquake sequence occurred. In the area off western Kyushu, a M7.1 earthquake also occurred on November 14, 2015 (5:51 JST), and a tsunami with a height of 0.3 m was observed. In order to better understand these seismic activity and tsunamis, it is necessary to study the sources of, and strong motions due to, earthquakes in the area off western Kyushu. For such studies, validation of synthetic waveforms is important because of the presence of the oceanic water layer and thick sediments in the source area. We show the validation results for synthetic waveforms through nonlinear inversion analyses of small earthquakes ( M5). We use a land-ocean unified 3D structure model, 3D HOT finite-difference method ("HOT" stands for Heterogeneity, Ocean layer and Topography) and a multi-graphic processing unit (GPU) acceleration to simulate the wave propagations. We estimate the first-motion augmented moment tensor (FAMT) solution based on both the long-period surface waves and short-period body waves. The FAMT solutions systematically shift landward by about 13 km, on average, from the epicenters determined by the Japan Meteorological Agency. The synthetics provide good reproductions of the observed full waveforms with periods of 10 s or longer. On the other hand, for waveforms with shorter periods (down to 4 s), the later surface waves are not reproduced well, while the first parts of the waveforms (comprising P- and S-waves) are reproduced to some extent. These results indicate that the current 3D structure model around Kyushu is effective for generating full waveforms, including surface waves with periods of about 10 s or longer. Based on these findings, we analyze the 2015 M7.1 event using the cross

  7. 3D modelling of a dolomitized syn-sedimentary structure: an exhumed potential analogue of hydrocarbon reservoir.

    NASA Astrophysics Data System (ADS)

    Martinelli, Mattia; Franceschi, Marco; Massironi, Matteo; Bistacchi, Andrea; Di Cuia, Raffaele; Rizzi, Alessandro

    2016-04-01

    further increase the potential creation of potential hydrocarbon traps. These complex conditions are visible in a syn-sedimentary structure spectacularly exposed on the Monte Testo (Trentino, Italy). In this contribution, we present a 3D geo-model of this structure, obtained with SKUA-gOcad, based on 3D photogrammetric modelling, detailed geological mapping and structural analysis, porosity analysis carried out on representative sections, and geostatistical simulation of porosity on dolomitized bodies. Thanks to the 3D model we obtained: i) a thickness map of the Rotzo Formation that allow us to understand which faults were active during the deposition of the formation and which areas could have been more suitable for hydrocarbon accumulation; ii) a geometric and volumetric model of the structure that permitted us to study the porosity distribution and to define the potential volume of hydrocarbons that could be hosted by a similar structure. These results were eventually extrapolated to the entire platform, providing clues on the hydrocarbon potential of similar buried geologic bodies.

  8. The geothermal field below the city of Berlin, Germany: Results from structurally and parametrically improved 3D Models

    NASA Astrophysics Data System (ADS)

    Frick, Maximilian; Sippel, Judith; Cacace, Mauro; Scheck-Wenderoth, Magdalena

    2016-04-01

    The goal of this study was to quantify the influence of the geological structure and geophysical parametrization of model units on the geothermal field as calculated by 3D numerical simulations of coupled fluid and heat transport for the subsurface of Berlin, Germany. The study area is located in the Northeast German Basin which is filled with several kilometers of sediments. This sedimentary infill includes the clastic sedimentary units Middle Buntsandstein and Sedimentary Rotliegend which are of particular interest for geothermal exploration. Previous studies conducted in the Northeast German Basin have already shown the geometries and properties of the geological units majorly control the distribution of subsurface temperatures. In this study we followed a two-step approach, where we first improved an existing structural model by integrating newly available 57 geological cross-sections, well data and deep seismics (down to ~4 km). Secondly, we performed a sensitivity analysis investigating the effects of varying physical fluid and rock properties on the subsurface temperature field. The results of this study show, that the structural configuration of model units exerts the highest influence on the geothermal field (up to ± 23 K at 1000 m below sea level). Here, the Rupelian clay aquitard, displaying a heterogeneous thickness distribution, locally characterized by hydrogeological windows (i.e. domains of no thickness) enabling intra-aquifer groundwater circulation has been identified as major controlling factor. The new structural configuration of this unit (more continuous, less numerous hydrogeological windows) also leads to a reduction of the influence of different boundary conditions and heat transport mechanisms considered. Additionally, the models results show that calculated temperatures highly depend on geophysical properties of model units whereas the hydraulic conductivity of the Cenozoic succession was identified as most dominant, leading to changes

  9. 3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid

    SciTech Connect

    Diallo, Mamadou S.; Simpson, Andre; Gassman, Paul L.; Faulon, Jean Loup; Johnson, Jr., James H.; Goddard, III, William A.; Hatcher, Patrick G.

    2003-05-01

    This paper describes an integrated experimental and computational framework for developing 3-D structural models for humic acids (HAs). This approach combines experimental characterization, computer assisted structure elucidation (CASE), and atomistic simulations to generate all 3-D structural models or a representative sample of these models consistent with the analytical data and bulk thermodynamic/structural properties of HAs. To illustrate this methodology, structural data derived from elemental analysis, diffuse reflectance FT-IR spectroscopy, 1-D/2-D | 1H and 13C solution NMR spectroscopy, and electrospray ionization quadrupole time-of-flight mass spectrometry (ESI QqTOF MS) are employed as input to the CASE program SIGNATURE to generate all 3-D structural models for Chelsea soil humic acid (HA). These models are subsequently used as starting 3-D structures to carry out constant temperature-constant pressure molecular dynamics simulations to estimate their bulk densities and Hildebrand solubility parameters. Surprisingly, only a few model isomers are found to exhibit molecular compositions and bulk thermodynamic properties consistent with the experimental data. The simulated 13C NMR spectrum of * Corresponding author phone: (626)395-2730; fax: (626)585-0918; e-mail: diallo@wag.caltech.edu and mdiallo@howard.edu. Present address: Materials and Process Simulation Center,BeckmanInstitute 139-74, California Institute of Technology, Pasadena, CA 91125. † California Institute of Technology. ‡ Howard University. § University of Toronto. Pacific Northwest National Laboratory. ^ Sandia National Laboratories. # The Ohio State University. ã xxxx American Chemical Society PAGE EST: 11 10.1021/es0259638 CCC: $25.00 Published on Web 00/00/0000 an equimolar mixture of these model isomers compares favorably with the measured spectrum of Chelsea soil HA.

  10. Segmentation of the Aortic Valve Apparatus in 3D Echocardiographic Images: Deformable Modeling of a Branching Medial Structure.

    PubMed

    Pouch, Alison M; Tian, Sijie; Takabe, Manabu; Wang, Hongzhi; Yuan, Jiefu; Cheung, Albert T; Jackson, Benjamin M; Gorman, Joseph H; Gorman, Robert C; Yushkevich, Paul A

    2015-01-01

    3D echocardiographic (3DE) imaging is a useful tool for assessing the complex geometry of the aortic valve apparatus. Segmentation of this structure in 3DE images is a challenging task that benefits from shape-guided deformable modeling methods, which enable inter-subject statistical shape comparison. Prior work demonstrates the efficacy of using continuous medial representation (cm-rep) as a shape descriptor for valve leaflets. However, its application to the entire aortic valve apparatus is limited since the structure has a branching medial geometry that cannot be explicitly parameterized in the original cm-rep framework. In this work, we show that the aortic valve apparatus can be accurately segmented using a new branching medial modeling paradigm. The segmentation method achieves a mean boundary displacement of 0.6 ± 0.1 mm (approximately one voxel) relative to manual segmentation on 11 3DE images of normal open aortic valves. This study demonstrates a promising approach for quantitative 3DE analysis of aortic valve morphology.

  11. Segmentation of the Aortic Valve Apparatus in 3D Echocardiographic Images: Deformable Modeling of a Branching Medial Structure

    PubMed Central

    Pouch, Alison M.; Tian, Sijie; Takabe, Manabu; Wang, Hongzhi; Yuan, Jiefu; Cheung, Albert T.; Jackson, Benjamin M.; Gorman, Joseph H.; Gorman, Robert C.; Yushkevich, Paul A.

    2015-01-01

    3D echocardiographic (3DE) imaging is a useful tool for assessing the complex geometry of the aortic valve apparatus. Segmentation of this structure in 3DE images is a challenging task that benefits from shape-guided deformable modeling methods, which enable inter-subject statistical shape comparison. Prior work demonstrates the efficacy of using continuous medial representation (cm-rep) as a shape descriptor for valve leaflets. However, its application to the entire aortic valve apparatus is limited since the structure has a branching medial geometry that cannot be explicitly parameterized in the original cm-rep framework. In this work, we show that the aortic valve apparatus can be accurately segmented using a new branching medial modeling paradigm. The segmentation method achieves a mean boundary displacement of 0.6 ± 0.1 mm (approximately one voxel) relative to manual segmentation on 11 3DE images of normal open aortic valves. This study demonstrates a promising approach for quantitative 3DE analysis of aortic valve morphology. PMID:26247062

  12. 3D printing of textile-based structures by Fused Deposition Modelling (FDM) with different polymer materials

    NASA Astrophysics Data System (ADS)

    Melnikova, R.; Ehrmann, A.; Finsterbusch, K.

    2014-08-01

    3D printing is a form of additive manufacturing, i.e. creating objects by sequential layering, for pre-production or production. After creating a 3D model with a CAD program, a printable file is used to create a layer design which is printed afterwards. While often more expensive than traditional techniques like injection moulding, 3D printing can significantly enhance production times of small parts produced in small numbers, additionally allowing for large flexibility and the possibility to create parts that would be impossible to produce with conventional techniques. The Fused Deposition Modelling technique uses a plastic filament which is pushed through a heated extrusion nozzle melting the material. Depending on the material, different challenges occur in the production process, and the produced part shows different mechanical properties. The article describes some standard and novel materials and their influence on the resulting parts.

  13. Quantitative 3D structured illumination microscopy of nuclear structures.

    PubMed

    Kraus, Felix; Miron, Ezequiel; Demmerle, Justin; Chitiashvili, Tsotne; Budco, Alexei; Alle, Quentin; Matsuda, Atsushi; Leonhardt, Heinrich; Schermelleh, Lothar; Markaki, Yolanda

    2017-05-01

    3D structured illumination microscopy (3D-SIM) is the super-resolution technique of choice for multicolor volumetric imaging. Here we provide a validated sample preparation protocol for labeling nuclei of cultured mammalian cells, image acquisition and registration practices, and downstream image analysis of nuclear structures and epigenetic marks. Using immunostaining and replication labeling combined with image segmentation, centroid mapping and nearest-neighbor analyses in open-source environments, 3D maps of nuclear structures are analyzed in individual cells and normalized to fluorescence standards on the nanometer scale. This protocol fills an unmet need for the application of 3D-SIM to the technically challenging nuclear environment, and subsequent quantitative analysis of 3D nuclear structures and epigenetic modifications. In addition, it establishes practical guidelines and open-source solutions using ImageJ/Fiji and the TANGO plugin for high-quality and routinely comparable data generation in immunostaining experiments that apply across model systems. From sample preparation through image analysis, the protocol can be executed within one week.

  14. Global 3D radiation-hydrodynamics models of AGB stars. Effects of convection and radial pulsations on atmospheric structures

    NASA Astrophysics Data System (ADS)

    Freytag, B.; Liljegren, S.; Höfner, S.

    2017-04-01

    Context. Observations of asymptotic giant branch (AGB) stars with increasing spatial resolution reveal new layers of complexity of atmospheric processes on a variety of scales. Aims: To analyze the physical mechanisms that cause asymmetries and surface structures in observed images, we use detailed 3D dynamical simulations of AGB stars; these simulations self-consistently describe convection and pulsations. Methods: We used the CO5BOLD radiation-hydrodynamics code to produce an exploratory grid of global "star-in-a-box" models of the outer convective envelope and the inner atmosphere of AGB stars to study convection, pulsations, and shock waves and their dependence on stellar and numerical parameters. Results: The model dynamics are governed by the interaction of long-lasting giant convection cells, short-lived surface granules, and strong, radial, fundamental-mode pulsations. Radial pulsations and shorter wavelength, traveling, acoustic waves induce shocks on various scales in the atmosphere. Convection, waves, and shocks all contribute to the dynamical pressure and, thus, to an increase of the stellar radius and to a levitation of material into layers where dust can form. Consequently, the resulting relation of pulsation period and stellar radius is shifted toward larger radii compared to that of non-linear 1D models. The dependence of pulsation period on luminosity agrees well with observed relations. The interaction of the pulsation mode with the non-stationary convective flow causes occasional amplitude changes and phase shifts. The regularity of the pulsations decreases with decreasing gravity as the relative size of convection cells increases. The model stars do not have a well-defined surface. Instead, the light is emitted from a very extended inhomogeneous atmosphere with a complex dynamic pattern of high-contrast features. Conclusions: Our models self-consistently describe convection, convectively generated acoustic noise, fundamental-mode radial

  15. BEAMS3D Neutral Beam Injection Model

    SciTech Connect

    Lazerson, Samuel

    2014-04-14

    With the advent of applied 3D fi elds in Tokamaks and modern high performance stellarators, a need has arisen to address non-axisymmetric effects on neutral beam heating and fueling. We report on the development of a fully 3D neutral beam injection (NBI) model, BEAMS3D, which addresses this need by coupling 3D equilibria to a guiding center code capable of modeling neutral and charged particle trajectories across the separatrix and into the plasma core. Ionization, neutralization, charge-exchange, viscous velocity reduction, and pitch angle scattering are modeled with the ADAS atomic physics database [1]. Benchmark calculations are presented to validate the collisionless particle orbits, neutral beam injection model, frictional drag, and pitch angle scattering effects. A calculation of neutral beam heating in the NCSX device is performed, highlighting the capability of the code to handle 3D magnetic fields.

  16. Analysis of positions and substituents on genotoxicity of fluoroquinolones with quantitative structure-activity relationship and 3D Pharmacophore model.

    PubMed

    Fengxian, Chen; Reti, Hai

    2017-02-01

    The genotoxicity values of 21 quinolones were studied to establish a quantitative structure-activity relationship model and 3D Pharmacophore model separately for screening essential positions and substituents that contribute to genotoxicity of fluoroquinolones (FQs). A full factor experimental design was performed to analyze the specific main effect and second-order interaction effect of different positions and substituents on genotoxicity, forming a reasonable modification scheme which was validated on typical FQ with genotoxicity and efficacy data. Four positions (1, 5, 7, 8) were screened finally to form the full factorial experimental design which contained 72 congeners in total, illustrating that: the dominant effect of 5 and 7-positions on genotoxicity of FQs is main effect; meanwhile the effect of 1 and 8-positions is a second-order interaction effect; two adjacent positions always have stronger second-order interaction effect and lower genotoxicity; the obtained modification scheme had been validated on typical FQ congeners with the modified compound has a lower genotoxicity, higher synthesis feasibilities and efficacy.

  17. Fluid–Structure Interaction Analysis of Papillary Muscle Forces Using a Comprehensive Mitral Valve Model with 3D Chordal Structure

    SciTech Connect

    Toma, Milan; Jensen, Morten Ø.; Einstein, Daniel R.; Yoganathan, Ajit P.; Cochran, Richard P.; Kunzelman, Karyn S.

    2015-07-17

    Numerical models of native heart valves are being used to study valve biomechanics to aid design and development of repair procedures and replacement devices. These models have evolved from simple two-dimensional approximations to complex three-dimensional, fully coupled fluid-structure interaction (FSI) systems. Such simulations are useful for predicting the mechanical and hemodynamic loading on implanted valve devices. A current challenge for improving the accuracy of these predictions is choosing and implementing modeling boundary conditions. In order to address this challenge, we are utilizing an advanced in-vitro system to validate FSI conditions for the mitral valve system. Explanted ovine mitral valves were mounted in an in vitro setup, and structural data for the mitral valve was acquired with *CT. Experimental data from the in-vitro ovine mitral valve system were used to validate the computational model. As the valve closes, the hemodynamic data, high speed lea et dynamics, and force vectors from the in-vitro system were compared to the results of the FSI simulation computational model. The total force of 2.6 N per papillary muscle is matched by the computational model. In vitro and in vivo force measurements are important in validating and adjusting material parameters in computational models. The simulations can then be used to answer questions that are otherwise not possible to investigate experimentally. This work is important to maximize the validity of computational models of not just the mitral valve, but any biomechanical aspect using computational simulation in designing medical devices.

  18. Modeling cellular processes in 3D.

    PubMed

    Mogilner, Alex; Odde, David

    2011-12-01

    Recent advances in photonic imaging and fluorescent protein technology offer unprecedented views of molecular space-time dynamics in living cells. At the same time, advances in computing hardware and software enable modeling of ever more complex systems, from global climate to cell division. As modeling and experiment become more closely integrated we must address the issue of modeling cellular processes in 3D. Here, we highlight recent advances related to 3D modeling in cell biology. While some processes require full 3D analysis, we suggest that others are more naturally described in 2D or 1D. Keeping the dimensionality as low as possible reduces computational time and makes models more intuitively comprehensible; however, the ability to test full 3D models will build greater confidence in models generally and remains an important emerging area of cell biological modeling. Copyright © 2011 Elsevier Ltd. All rights reserved.

  19. Modeling Cellular Processes in 3-D

    PubMed Central

    Mogilner, Alex; Odde, David

    2011-01-01

    Summary Recent advances in photonic imaging and fluorescent protein technology offer unprecedented views of molecular space-time dynamics in living cells. At the same time, advances in computing hardware and software enable modeling of ever more complex systems, from global climate to cell division. As modeling and experiment become more closely integrated, we must address the issue of modeling cellular processes in 3-D. Here, we highlight recent advances related to 3-D modeling in cell biology. While some processes require full 3-D analysis, we suggest that others are more naturally described in 2-D or 1-D. Keeping the dimensionality as low as possible reduces computational time and makes models more intuitively comprehensible; however, the ability to test full 3-D models will build greater confidence in models generally and remains an important emerging area of cell biological modeling. PMID:22036197

  20. Molecular docking and 3D QSAR studies on 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes based on the structural modeling of human CCR5 receptor.

    PubMed

    Xu, Yong; Liu, Hong; Niu, Chunying; Luo, Cheng; Luo, Xiaomin; Shen, Jianhua; Chen, Kaixian; Jiang, Hualiang

    2004-12-01

    In the present study, we have used an approach combining protein structure modeling, molecular dynamics (MD) simulation, automated docking, and 3D QSAR analyses to investigate the detailed interactions of CCR5 with their antagonists. Homology modeling and MD simulation were used to build the 3D model of CCR5 receptor based on the high-resolution X-ray structure of bovine rhodopsin. A series of 64 CCR5 antagonists, 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes, were docked into the putative binding site of the 3D model of CCR5 using the docking method, and the probable interaction model between CCR5 and the antagonists were obtained. The predicted binding affinities of the antagonists to CCR5 correlate well with the antagonist activities, and the interaction model could be used to explain many mutagenesis results. All these indicate that the 3D model of antagonist-CCR5 interaction is reliable. Based on the binding conformations and their alignment inside the binding pocket of CCR5, three-dimensional structure-activity relationship (3D QSAR) analyses were performed on these antagonists using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) methods. Both CoMFA and CoMSIA provide statistically valid models with good correlation and predictive power. The q(2)(r(cross)(2)) values are 0.568 and 0.587 for CoMFA and CoMSIA, respectively. The predictive ability of these models was validated by six compounds that were not included in the training set. Mapping these models back to the topology of the active site of CCR5 leads to a better understanding of antagonist-CCR5 interaction. These results suggest that the 3D model of CCR5 can be used in structure-based drug design and the 3D QSAR models provide clear guidelines and accurate activity predictions for novel antagonist design.

  1. Fluid-Structure Interaction Analysis of Papillary Muscle Forces Using a Comprehensive Mitral Valve Model with 3D Chordal Structure.

    PubMed

    Toma, Milan; Jensen, Morten Ø; Einstein, Daniel R; Yoganathan, Ajit P; Cochran, Richard P; Kunzelman, Karyn S

    2016-04-01

    Numerical models of native heart valves are being used to study valve biomechanics to aid design and development of repair procedures and replacement devices. These models have evolved from simple two-dimensional approximations to complex three-dimensional, fully coupled fluid-structure interaction (FSI) systems. Such simulations are useful for predicting the mechanical and hemodynamic loading on implanted valve devices. A current challenge for improving the accuracy of these predictions is choosing and implementing modeling boundary conditions. In order to address this challenge, we are utilizing an advanced in vitro system to validate FSI conditions for the mitral valve system. Explanted ovine mitral valves were mounted in an in vitro setup, and structural data for the mitral valve was acquired with [Formula: see text]CT. Experimental data from the in vitro ovine mitral valve system were used to validate the computational model. As the valve closes, the hemodynamic data, high speed leaflet dynamics, and force vectors from the in vitro system were compared to the results of the FSI simulation computational model. The total force of 2.6 N per papillary muscle is matched by the computational model. In vitro and in vivo force measurements enable validating and adjusting material parameters to improve the accuracy of computational models. The simulations can then be used to answer questions that are otherwise not possible to investigate experimentally. This work is important to maximize the validity of computational models of not just the mitral valve, but any biomechanical aspect using computational simulation in designing medical devices.

  2. Jurassic extension and Cenozoic inversion tectonics in the Asturian Basin, NW Iberian Peninsula: 3D structural model and kinematic evolution

    NASA Astrophysics Data System (ADS)

    Uzkeda, Hodei; Bulnes, Mayte; Poblet, Josep; García-Ramos, José Carlos; Piñuela, Laura

    2016-09-01

    We constructed a geological map, a 3D model and cross-sections, carried out a structural analysis, determined the stress fields and tectonic transport vectors, restored a cross section and performed a subsidence analysis to unravel the kinematic evolution of the NE emerged portion of the Asturian Basin (NW Iberian Peninsula), where Jurassic rocks crop out. The major folds run NW-SE, normal faults exhibit three dominant orientations: NW-SE, NE-SW and E-W, and thrusts display E-W strikes. After Upper Triassic-Lower Jurassic thermal subsidence, Middle Jurassic doming occurred, accompanied by normal faulting, high heat flow and basin uplift, followed by Upper Jurassic high-rate basin subsidence. Another extensional event, possibly during Late Jurassic-Early Cretaceous, caused an increment in the normal faults displacement. A contractional event, probably of Cenozoic age, led to selective and irregularly distributed buttressing and fault reactivation as reverse or strike-slip faults, and folding and/or offset of some previous faults by new generation folds and thrusts. The Middle Jurassic event could be a precursor of the Bay of Biscay and North Atlantic opening that occurred from Late Jurassic to Early Cretaceous, whereas the Cenozoic event would be responsible for the Pyrenean and Cantabrian ranges and the partial closure of the Bay of Biscay.

  3. RHOCUBE: 3D density distributions modeling code

    NASA Astrophysics Data System (ADS)

    Nikutta, Robert; Agliozzo, Claudia

    2016-11-01

    RHOCUBE models 3D density distributions on a discrete Cartesian grid and their integrated 2D maps. It can be used for a range of applications, including modeling the electron number density in LBV shells and computing the emission measure. The RHOCUBE Python package provides several 3D density distributions, including a powerlaw shell, truncated Gaussian shell, constant-density torus, dual cones, and spiralling helical tubes, and can accept additional distributions. RHOCUBE provides convenient methods for shifts and rotations in 3D, and if necessary, an arbitrary number of density distributions can be combined into the same model cube and the integration ∫ dz performed through the joint density field.

  4. Cell-bound lipases from Burkholderia sp. ZYB002: gene sequence analysis, expression, enzymatic characterization, and 3D structural model.

    PubMed

    Shu, Zhengyu; Lin, Hong; Shi, Shaolei; Mu, Xiangduo; Liu, Yanru; Huang, Jianzhong

    2016-05-03

    The whole-cell lipase from Burkholderia cepacia has been used as a biocatalyst in organic synthesis. However, there is no report in the literature on the component or the gene sequence of the cell-bound lipase from this species. Qualitative analysis of the cell-bound lipase would help to illuminate the regulation mechanism of gene expression and further improve the yield of the cell-bound lipase by gene engineering. Three predictive cell-bound lipases, lipA, lipC21 and lipC24, from Burkholderia sp. ZYB002 were cloned and expressed in E. coli. Both LipA and LipC24 displayed the lipase activity. LipC24 was a novel mesophilic enzyme and displayed preference for medium-chain-length acyl groups (C10-C14). The 3D structural model of LipC24 revealed the open Y-type active site. LipA displayed 96 % amino acid sequence identity with the known extracellular lipase. lipA-inactivation and lipC24-inactivation decreased the total cell-bound lipase activity of Burkholderia sp. ZYB002 by 42 % and 14 %, respectively. The cell-bound lipase activity from Burkholderia sp. ZYB002 originated from a multi-enzyme mixture with LipA as the main component. LipC24 was a novel lipase and displayed different enzymatic characteristics and structural model with LipA. Besides LipA and LipC24, other type of the cell-bound lipases (or esterases) should exist.

  5. iBem3D, a three-dimensional iterative boundary element method using angular dislocations for modeling geologic structures

    NASA Astrophysics Data System (ADS)

    Maerten, F.; Maerten, L.; Pollard, D. D.

    2014-11-01

    Most analytical solutions to engineering or geological problems are limited to simple geometries. For example, analytical solutions have been found to solve for stresses around a circular hole in a plate. To solve more complex problems, mathematicians and engineers have developed powerful computer-aided numerical methods, which can be categorized into two main types: differential methods and integral methods. The finite element method (FEM) is a differential method that was developed in the 1950s and is one of the most commonly used numerical methods today. Since its development, other differential methods, including the boundary element method (BEM), have been developed to solve different types of problems. The purpose of this paper is to describe iBem3D, formally called Poly3D, a C++ and modular 3D boundary element computer program based on the theory of angular dislocations for modeling three-dimensional (3D) discontinuities in an elastic, heterogeneous, isotropic whole- or half-space. After 20 years and more than 150 scientific publications, we present in detail the formulation behind this method, its enhancements over the years as well as some important applications in several domains of the geosciences. The main advantage of using this formulation, for describing geological objects such as faults, resides in the possibility of modeling complex geometries without gaps and overlaps between adjacent triangular dislocation elements, which is a significant shortcoming for models using rectangular dislocation elements. Reliability, speed, simplicity, and accuracy are enhanced in the latest version of the computer code. Industrial applications include subseismic fault modeling, fractured reservoir modeling, interpretation and validation of fault connectivity and reservoir compartmentalization, depleted area and fault reactivation, and pressurized wellbore stability. Academic applications include earthquake and volcano monitoring, hazard mitigation, and slope

  6. Reservoir geology using 3D modelling tools

    SciTech Connect

    Dubrule, O.; Samson, P.; Segonds, D.

    1996-12-31

    The last decade has seen tremendous developments in the area of quantitative geological modelling. These developments have a significant impact on the current practice of constructing reservoir models. A structural model can first be constructed on the basis of depth-converted structural interpretations produced on a seismic interpretation workstation. Surfaces and faults can be represented as geological objects, and interactively modified. Once the tectonic framework has been obtained, intermediate stratigraphic surfaces can be constructed between the main structural surfaces. Within each layer, reservoir attributes can be represented using various techniques. Examples show how the distribution of different facies (i.e. from fine to coarse grain) can be represented, or how various depositional units (for instance channels, crevasses and lobes in a turbidite setting) can be modelled as geological {open_quotes}objects{close_quotes} with complex geometries. Elf Aquitaine, in close co-operation with the GOCAD project in Nancy (France) is investigating how geological models can be made more realistic by developing interactive functionalities. Examples show that, contrary to standard deterministic or geostatistical modelling techniques (which tend to be difficult to control) the use of new 3D tools allows the geologist to interactively modify geological surfaces (including faults) or volumetric properties. Thus, the sensitivity of various economic parameters (oil in place, connected volumes, reserves) to major geological uncertainties can be evaluated. It is argued that future breakthroughs in geological modelling techniques are likely to happen in the development of interactive approaches rather than in the research of new mathematical algorithms.

  7. Reservoir geology using 3D modelling tools

    SciTech Connect

    Dubrule, O. ); Samson, P. ); Segonds, D. )

    1996-01-01

    The last decade has seen tremendous developments in the area of quantitative geological modelling. These developments have a significant impact on the current practice of constructing reservoir models. A structural model can first be constructed on the basis of depth-converted structural interpretations produced on a seismic interpretation workstation. Surfaces and faults can be represented as geological objects, and interactively modified. Once the tectonic framework has been obtained, intermediate stratigraphic surfaces can be constructed between the main structural surfaces. Within each layer, reservoir attributes can be represented using various techniques. Examples show how the distribution of different facies (i.e. from fine to coarse grain) can be represented, or how various depositional units (for instance channels, crevasses and lobes in a turbidite setting) can be modelled as geological [open quotes]objects[close quotes] with complex geometries. Elf Aquitaine, in close co-operation with the GOCAD project in Nancy (France) is investigating how geological models can be made more realistic by developing interactive functionalities. Examples show that, contrary to standard deterministic or geostatistical modelling techniques (which tend to be difficult to control) the use of new 3D tools allows the geologist to interactively modify geological surfaces (including faults) or volumetric properties. Thus, the sensitivity of various economic parameters (oil in place, connected volumes, reserves) to major geological uncertainties can be evaluated. It is argued that future breakthroughs in geological modelling techniques are likely to happen in the development of interactive approaches rather than in the research of new mathematical algorithms.

  8. A Hybrid 3D Indoor Space Model

    NASA Astrophysics Data System (ADS)

    Jamali, Ali; Rahman, Alias Abdul; Boguslawski, Pawel

    2016-10-01

    GIS integrates spatial information and spatial analysis. An important example of such integration is for emergency response which requires route planning inside and outside of a building. Route planning requires detailed information related to indoor and outdoor environment. Indoor navigation network models including Geometric Network Model (GNM), Navigable Space Model, sub-division model and regular-grid model lack indoor data sources and abstraction methods. In this paper, a hybrid indoor space model is proposed. In the proposed method, 3D modeling of indoor navigation network is based on surveying control points and it is less dependent on the 3D geometrical building model. This research proposes a method of indoor space modeling for the buildings which do not have proper 2D/3D geometrical models or they lack semantic or topological information. The proposed hybrid model consists of topological, geometrical and semantical space.

  9. NUBEAM developments and 3d halo modeling

    NASA Astrophysics Data System (ADS)

    Gorelenkova, M. V.; Medley, S. S.; Kaye, S. M.

    2012-10-01

    Recent developments related to the 3D halo model in NUBEAM code are described. To have a reliable halo neutral source for diagnostic simulation, the TRANSP/NUBEAM code has been enhanced with full implementation of ADAS atomic physic ground state and excited state data for hydrogenic beams and mixed species plasma targets. The ADAS codes and database provide the density and temperature dependence of the atomic data, and the collective nature of the state excitation process. To be able to populate 3D halo output with sufficient statistical resolution, the capability to control the statistics of fast ion CX modeling and for thermal halo launch has been added to NUBEAM. The 3D halo neutral model is based on modification and extension of the ``beam in box'' aligned 3d Cartesian grid that includes the neutral beam itself, 3D fast neutral densities due to CX of partially slowed down fast ions in the beam halo region, 3D thermal neutral densities due to CX deposition and fast neutral recapture source. More details on the 3D halo simulation design will be presented.

  10. 3D Structures of Responsive Nanocompartmentalized Microgels.

    PubMed

    Gelissen, Arjan P H; Oppermann, Alex; Caumanns, Tobias; Hebbeker, Pascal; Turnhoff, Sarah K; Tiwari, Rahul; Eisold, Sabine; Simon, Ulrich; Lu, Yan; Mayer, Joachim; Richtering, Walter; Walther, Andreas; Wöll, Dominik

    2016-11-09

    Compartmentalization in soft matter is important for segregating and coordinating chemical reactions, sequestering (re)active components, and integrating multifunctionality. Advances depend crucially on quantitative 3D visualization in situ with high spatiotemporal resolution. Here, we show the direct visualization of different compartments within adaptive microgels using a combination of in situ electron and super-resolved fluorescence microscopy. We unravel new levels of structural details and address the challenge of reconstructing 3D information from 2D projections for nonuniform soft matter as opposed to monodisperse proteins. Moreover, we visualize the thermally induced shrinkage of responsive core-shell microgels live in water. This strategy opens doors for systematic in situ studies of soft matter systems and their application as smart materials.

  11. 3D PMN Flextensional Stave Modeling

    DTIC Science & Technology

    2000-04-13

    WEIDLINGER ASSOCIATES, INC. 3D PMN Flextensional Stave Modeling** Greg Wojcik, John Mould, Paul Reynolds, Roger Richards* Weidlinger Associates Inc...2000 4. TITLE AND SUBTITLE 3D PMN Flextensional Stave Modeling 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d...broadband • To address general needs of Navy Consider PMN-driven projector • Staves of butted Class IV flextensional shells • Array composed of

  12. Structural features of the Lofoten-Vesterålen segment of the Mid-Norwegian continental margin based on 3D density modeling

    NASA Astrophysics Data System (ADS)

    Maystrenko, Y. P.; Olesen, O.; Gernigon, L.; Gradmann, S.

    2016-12-01

    To understand the major structural features within the Lofoten-Vesterålen segment of the Mid-Norwegian continental margin, a lithosphere-scale 3D model has been constructed in the framework of the NEONOR2 project, "Neotectonics in Nordland - implications for petroleum exploration". The constructed 3D model covers the Lofoten-Vesterålen margin and the north-eastern part of the Vøring Basin. All available published and/or released data have been compiled together to set the initial 3D model. After that, this initial model has been validated by means of a 3D density modeling to obtain a gravity-consistent 3D structural/density model. According to the results of our 3D density modeling, the crystalline crust of the investigated area consists of several layers with different densities. Moreover, in addition to the mapped input sediments, relatively thick sedimentary infill has been modeled within the Røst Basin bellow the basaltic lava flows. The modeled Moho and lithosphere-asthenosphere boundary are shallow beneath the oceanic domain and are deeply located beneath the Fennoscandian Shield, significantly varying beneath the investigated continental margin. Furthermore, the results of the 3D density modeling point to the presence of a low-density lithospheric mantle beneath the large part of the Lofoten-Vesterålen margin. One of the most pronounced crustal features within the model area is represented by the Bivrost Lineament that appears to be the deeply-seated lithosphere-scale fault zone, along which crustal and mantle blocks of the Lofoten-Vesterålen margin and the Vøring Basin with contrasting densities and different thicknesses are juxtaposed.

  13. Rift processes and crustal structure of the Amundsen Sea Embayment, West Antarctica, from 3D potential field modelling

    NASA Astrophysics Data System (ADS)

    Kalberg, Thomas; Gohl, Karsten; Eagles, Graeme; Spiegel, Cornelia

    2015-12-01

    The Amundsen Sea Embayment of West Antarctica is of particular interest as it provides critical geological boundary conditions in better understanding the dynamic behavior of the West Antarctic Ice Sheet, which is undergoing rapid ice loss in the Amundsen Sea sector. One of the highly debated hypothesis is whether this region has been affected by the West Antarctic Rift System, which is one of the largest in the world and the dominating tectonic feature in West Antarctica. Previous geophysical studies suggested an eastward continuation of this rift system into the Amundsen Sea Embayment. This geophysical study of the Amundsen Sea Embayment presents a compilation of data collected during two RV Polarstern expeditions in the Amundsen Sea Embayment of West Antarctica in 2006 and 2010. Bathymetry and satellite-derived gravity data of the Amundsen Sea Embayment complete the dataset. Our 3-D gravity and magnetic models of the lithospheric architecture and development of this Pacific margin improve previous interpretations from 2-D models of the region. The crust-mantle boundary beneath the continental rise and shelf is between 14 and 29 km deep. The imaged basement structure can be related to rift basins within the Amundsen Sea Embayment, some of which can be interpreted as products of the Cretaceous rift and break-up phase and some as products of later propagation of the West Antarctic Rift System into the region. An estimate of the flexural rigidity of the lithosphere reveals a thin elastic thickness in the eastern embayment which increases towards the west. The results are comparable to estimates in other rift systems such as the Basin and Range province or the East African Rift. Based on these results, we infer an arm of the West Antarctic Rift System is superposed on a distributed Cretaceous rift province in the Amundsen Sea Embayment. Finally, the embayment was affected by magmatism from discrete sources along the Pacific margin of West Antarctica in the Cenozoic.

  14. MSV3d: database of human MisSense Variants mapped to 3D protein structure.

    PubMed

    Luu, Tien-Dao; Rusu, Alin-Mihai; Walter, Vincent; Ripp, Raymond; Moulinier, Luc; Muller, Jean; Toursel, Thierry; Thompson, Julie D; Poch, Olivier; Nguyen, Hoan

    2012-01-01

    The elucidation of the complex relationships linking genotypic and phenotypic variations to protein structure is a major challenge in the post-genomic era. We present MSV3d (Database of human MisSense Variants mapped to 3D protein structure), a new database that contains detailed annotation of missense variants of all human proteins (20 199 proteins). The multi-level characterization includes details of the physico-chemical changes induced by amino acid modification, as well as information related to the conservation of the mutated residue and its position relative to functional features in the available or predicted 3D model. Major releases of the database are automatically generated and updated regularly in line with the dbSNP (database of Single Nucleotide Polymorphism) and SwissVar releases, by exploiting the extensive Décrypthon computational grid resources. The database (http://decrypthon.igbmc.fr/msv3d) is easily accessible through a simple web interface coupled to a powerful query engine and a standard web service. The content is completely or partially downloadable in XML or flat file formats. Database URL: http://decrypthon.igbmc.fr/msv3d.

  15. Lithological 3D grid model of the Vuonos area built by using geostatistical simulation honoring the 3D fault model and structural trends of the Outokumpu association rocks in Eastern Finland

    NASA Astrophysics Data System (ADS)

    Laine, Eevaliisa

    2015-04-01

    The Outokumpu mining district - a metallogenic province about 100 km long x 60 km wide - hosts a Palaeoproterozoic sulfide deposit characterized by an unusual lithological association. It is located in the North Karelia Schist Belt , which was thrust on the late Archaean gneissic-granitoid basement of the Karelian craton during the early stages of the Svecofennian Orogeny between 1.92 and 1.87 Ga (Koistinen 1981). Two major tectono-stratigraphic units can be distinguished, a lower, parautochthonous 'Lower Kaleva' unit and an upper, allochthonous 'upper Kaleva' unit or 'Outokumpu allochthon'. The latter consists of tightly-folded deep marine turbiditic mica schists and metagraywackes containing intercalations of black schist, and the Outo¬kumpu assemblage, which comprises ca. 1950 Ma old, serpentinized peridotites surrounded by carbonate-calc-silicate ('skarn')-quartz rocks. The ore body is enclosed in the Outokumpu assemblage, which is thought to be part of a disrupted and incomplete ophiolite complex (Vuollo & Piirainen 1989) that can be traced to the Kainuu schist belt further north where the well-preserved Jormua ophiolite is ex¬posed (Kontinen 1987, Peltonen & Kontinen 2004). Outokumpu can be divided into blocks divided by faults and shear zones (Saalmann and Laine, 2014). The aim of this study was to make a 3D lithological model of a small part of the Outokumpu association rocks in the Vuonos area honoring the 3D fault model built by Saalmann and Laine (2014). The Vuonos study area is also a part of the Outokumpu mining camp area (Aatos et al. 2013, 2014). Fault and shear structures was used in geostatistical gridding and simulation of the lithologies. Several possible realizations of the structural grids, conforming the main lithological trends were built. Accordingly, it was possible to build a 3D structural grid containing information of the distribution of the possible lithologies and an estimation the associated uncertainties. References: Aatos, S

  16. Modeling and validation of a 3D velocity structure for the Santa Clara Valley, California, for seismic-wave simulations

    USGS Publications Warehouse

    Hartzell, S.; Harmsen, S.; Williams, R.A.; Carver, D.; Frankel, A.; Choy, G.; Liu, P.-C.; Jachens, R.C.; Brocher, T.M.; Wentworth, C.M.

    2006-01-01

    A 3D seismic velocity and attenuation model is developed for Santa Clara Valley, California, and its surrounding uplands to predict ground motions from scenario earthquakes. The model is developed using a variety of geologic and geophysical data. Our starting point is a 3D geologic model developed primarily from geologic mapping and gravity and magnetic surveys. An initial velocity model is constructed by using seismic velocities from boreholes, reflection/refraction lines, and spatial autocorrelation microtremor surveys. This model is further refined and the seismic attenuation is estimated through waveform modeling of weak motions from small local events and strong-ground motion from the 1989 Loma Prieta earthquake. Waveforms are calculated to an upper frequency of 1 Hz using a parallelized finite-difference code that utilizes two regions with a factor of 3 difference in grid spacing to reduce memory requirements. Cenozoic basins trap and strongly amplify ground motions. This effect is particularly strong in the Evergreen Basin on the northeastern side of the Santa Clara Valley, where the steeply dipping Silver Creek fault forms the southwestern boundary of the basin. In comparison, the Cupertino Basin on the southwestern side of the valley has a more moderate response, which is attributed to a greater age and velocity of the Cenozoic fill. Surface waves play a major role in the ground motion of sedimentary basins, and they are seen to strongly develop along the western margins of the Santa Clara Valley for our simulation of the Loma Prieta earthquake.

  17. 3-D visualization of geologic structures and processes

    NASA Astrophysics Data System (ADS)

    Pflug, R.; Klein, H.; Ramshorn, Ch.; Genter, M.; Stärk, A.

    Interactive 3-D computer graphics techniques are used to visualize geologic structures and simulated geologic processes. Geometric models that serve as input to 3-D viewing programs are generated from contour maps, from serial sections, or directly from simulation program output. Choice of viewing parameters strongly affects the perception of irregular surfaces. An interactive 3-D rendering program and its graphical user interface provide visualization tools for structural geology, seismic interpretation, and visual post-processing of simulations. Dynamic display of transient ground-water simulations and sedimentary process simulations can visualize processes developing through time.

  18. Exploring DNA Structure with Cn3D

    PubMed Central

    Day, Joseph; McCarty, Richard E.; Shearn, Allen; Shingles, Richard; Fletcher, Linnea; Murphy, Stephanie; Pearlman, Rebecca

    2007-01-01

    Researchers in the field of bioinformatics have developed a number of analytical programs and databases that are increasingly important for advancing biological research. Because bioinformatics programs are used to analyze, visualize, and/or compare biological data, it is likely that the use of these programs will have a positive impact on biology education. Over the past years, we have been working to help biology instructors introduce bioinformatics activities into their curricula by providing them with instructional materials that use bioinformatics programs and databases as educational tools. In this study, we measured the impact of a set of these materials on student learning. The activities in these materials asked students to use the molecular structure visualization program Cn3D to locate, identify, or analyze diverse features in DNA structures. Both the experimental groups of college and high school students showed significant increases in learning relative to control groups. Further, learning gains by the college students were correlated with the number of activities assigned. We conclude that working with Cn3D was important for improving student understanding of DNA structure. This study is one example of how a bioinformatics program for visualization can be used to support student learning. PMID:17339395

  19. Resist loss in 3D compact modeling

    NASA Astrophysics Data System (ADS)

    Zheng, Xin; Huang, Jensheng; Chin, Fook; Kazarian, Aram; Kuo, Chun-Chieh

    2012-03-01

    An enhancement to compact modeling capability to include photoresist (PR) loss at different heights is developed and discussed. A hypsometric map representing 3-D resist profile was built by applying a first principle approximation to estimate the "energy loss" from the resist top to any other plane of interest as a proportional corresponding change in model threshold, which is analogous to a change in exposure dose. The result is compared and validated with 3D rigorous modeling as well as SEM images. Without increase in computation time, this compact model can construct 3D resist profiles capturing resist profile degradation at any vertical plane. Sidewall angle and standing wave information can also be granted from the vertical profile reconstruction. Since this method does not change any form of compact modeling, it can be integrated to validation and correction without any additional work.

  20. Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches

    NASA Astrophysics Data System (ADS)

    Ragno, Rino; Ballante, Flavio; Pirolli, Adele; Wickersham, Richard B.; Patsilinakos, Alexandros; Hesse, Stéphanie; Perspicace, Enrico; Kirsch, Gilbert

    2015-08-01

    Vascular endothelial growth factor receptor-2, (VEGFR-2), is a key element in angiogenesis, the process by which new blood vessels are formed, and is thus an important pharmaceutical target. Here, 3-D quantitative structure-activity relationship (3-D QSAR) were used to build a quantitative screening and pharmacophore model of the VEGFR-2 receptors for design of inhibitors with improved activities. Most of available experimental data information has been used as training set to derive optimized and fully cross-validated eight mono-probe and a multi-probe quantitative models. Notable is the use of 262 molecules, aligned following both structure-based and ligand-based protocols, as external test set confirming the 3-D QSAR models' predictive capability and their usefulness in design new VEGFR-2 inhibitors. From a survey on literature, this is the first generation of a wide-ranging computational medicinal chemistry application on VEGFR2 inhibitors.

  1. Vel-IO 3D: A tool for 3D velocity model construction, optimization and time-depth conversion in 3D geological modeling workflow

    NASA Astrophysics Data System (ADS)

    Maesano, Francesco E.; D'Ambrogi, Chiara

    2017-02-01

    We present Vel-IO 3D, a tool for 3D velocity model creation and time-depth conversion, as part of a workflow for 3D model building. The workflow addresses the management of large subsurface dataset, mainly seismic lines and well logs, and the construction of a 3D velocity model able to describe the variation of the velocity parameters related to strong facies and thickness variability and to high structural complexity. Although it is applicable in many geological contexts (e.g. foreland basins, large intermountain basins), it is particularly suitable in wide flat regions, where subsurface structures have no surface expression. The Vel-IO 3D tool is composed by three scripts, written in Python 2.7.11, that automate i) the 3D instantaneous velocity model building, ii) the velocity model optimization, iii) the time-depth conversion. They determine a 3D geological model that is consistent with the primary geological constraints (e.g. depth of the markers on wells). The proposed workflow and the Vel-IO 3D tool have been tested, during the EU funded Project GeoMol, by the construction of the 3D geological model of a flat region, 5700 km2 in area, located in the central part of the Po Plain. The final 3D model showed the efficiency of the workflow and Vel-IO 3D tool in the management of large amount of data both in time and depth domain. A 4 layer-cake velocity model has been applied to a several thousand (5000-13,000 m) thick succession, with 15 horizons from Triassic up to Pleistocene, complicated by a Mesozoic extensional tectonics and by buried thrusts related to Southern Alps and Northern Apennines.

  2. Multifractal modelling and 3D lacunarity analysis

    NASA Astrophysics Data System (ADS)

    Hanen, Akkari; Imen, Bhouri; Asma, Ben Abdallah; Patrick, Dubois; Hédi, Bedoui Mohamed

    2009-09-01

    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.

  3. BEAMS3D Neutral Beam Injection Model

    NASA Astrophysics Data System (ADS)

    McMillan, Matthew; Lazerson, Samuel A.

    2014-09-01

    With the advent of applied 3D fields in Tokamaks and modern high performance stellarators, a need has arisen to address non-axisymmetric effects on neutral beam heating and fueling. We report on the development of a fully 3D neutral beam injection (NBI) model, BEAMS3D, which addresses this need by coupling 3D equilibria to a guiding center code capable of modeling neutral and charged particle trajectories across the separatrix and into the plasma core. Ionization, neutralization, charge-exchange, viscous slowing down, and pitch angle scattering are modeled with the ADAS atomic physics database. Elementary benchmark calculations are presented to verify the collisionless particle orbits, NBI model, frictional drag, and pitch angle scattering effects. A calculation of neutral beam heating in the NCSX device is performed, highlighting the capability of the code to handle 3D magnetic fields. Notice: this manuscript has been authored by Princeton University under Contract Number DE-AC02-09CH11466 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

  4. Visualization of 3D Geological Models on Google Earth

    NASA Astrophysics Data System (ADS)

    Choi, Y.; Um, J.; Park, M.

    2013-05-01

    Google Earth combines satellite imagery, aerial photography, thematic maps and various data sets to make a three-dimensional (3D) interactive image of the world. Currently, Google Earth is a popular visualization tool in a variety of fields and plays an increasingly important role not only for private users in daily life, but also for scientists, practitioners, policymakers and stakeholders in research and application. In this study, a method to visualize 3D geological models on Google Earth is presented. COLLAborative Design Activity (COLLADA, an open standard XML schema for establishing interactive 3D applications) was used to represent different 3D geological models such as borehole, fence section, surface-based 3D volume and 3D grid by triangle meshes (a set of triangles connected by their common edges or corners). In addition, we designed Keyhole Markup Language (KML, the XML-based scripting language of Google Earth) codes to import the COLLADA files into the 3D render window of Google Earth. The method was applied to the Grosmont formation in Alberta, Canada. The application showed that the combination of COLLADA and KML enables Google Earth to effectively visualize 3D geological structures and properties.; Visualization of the (a) boreholes, (b) fence sections, (c) 3D volume model and (d) 3D grid model of Grossmont formation on Google Earth

  5. Investigation of surface wave amplitudes in 3-D velocity and 3-D Q models

    NASA Astrophysics Data System (ADS)

    Ruan, Y.; Zhou, Y.

    2010-12-01

    It has been long recognized that seismic amplitudes depend on both wave speed structures and anelasticity (Q) structures. However, the effects of lateral heterogeneities in wave speed and Q structures on seismic amplitudes has not been well understood. We investigate the effects of 3-D wave speed and 3-D anelasticity (Q) structures on surface-wave amplitudes based upon wave propagation simulations of twelve globally-distributed earthquakes and 801 stations in Earth models with and without lateral heterogeneities in wave speed and anelasticity using a Spectral Element Method (SEM). Our tomographic-like 3-D Q models are converted from a velocity model S20RTS using a set of reasonable mineralogical parameters, assuming lateral perturbations in both velocity and Q are due to temperature perturbations. Surface-wave amplitude variations of SEM seismograms are measured in the period range of 50--200 s using boxcar taper, cosine taper and Slepian multi-tapers. We calculate ray-theoretical predictions of surface-wave amplitude perturbations due to elastic focusing, attenuation, and anelastic focusing which respectively depend upon the second spatial derivative (''roughness'') of perturbations in phase velocity, 1/Q, and the roughness of perturbations in 1/Q. Both numerical experiments and theoretical calculations show that (1) for short-period (~ 50 s) surface waves, the effects of amplitude attenuation due to 3-D Q structures are comparable with elastic focusing effects due to 3-D wave speed structures; and (2) for long-period (> 100 s) surface waves, the effects of attenuation become much weaker than elastic focusing; and (3) elastic focusing effects are correlated with anelastic focusing at all periods due to the correlation between velocity and Q models; and (4) amplitude perturbations are depend on measurement techniques and therefore cannot be directly compared with ray-theoretical predictions because ray theory does not account for the effects of measurement

  6. Crust Uppermost Mantle Structure beneath Eastern Asia: Progress towards a Uniform, Tightly Constrained, High Resolution 3-D Model

    NASA Astrophysics Data System (ADS)

    Shen, W.; Ritzwoller, M. H.; Zheng, Y.; Lin, F. C.; Kim, Y.; Ning, J.; Kang, D.; Feng, L.; Wiens, D. A.

    2015-12-01

    In the past decade, large and dense seismic arrays have been deployed across much of eastern Asia (e.g., the "CEArray" and the "China Array" deployed by the China Earthquake Administration (CEA), the NECESS Array deployed collaboratively by China, Japan and the US, Korean Seismic Network, KNET and other networks in Japan, and historical PASSCAL installations), which have been used to produce increasingly well resolved models of the crust and uppermost mantle at different length scales. These models, however, do not cover eastern Asia uniformly. In this presentation, we report on an effort to generate a uniform high resolution 3-D model of the crust and uppermost mantle beneath eastern Asia using state-of-art surface wave and body wave inversion techniques. Highlights of this effort include: 1) We collect ambient noise cross-correlations using more than 1,800 seismic stations from multiple seismic arrays in this area and perform uniform surface wave tomography for the study area. 2) We collect P-wave receiver functions for over 1,000 stations and Rayleigh wave H/V ratio measurements for over 200 stations in this area. 3) We adopt a Bayesian Monte Carlo inversion to the Rayleigh wave dispersion maps and produce a uniform 3-D model with uncertainties of the crust and uppermost mantle. 4) In the areas where receiver functions and/or Rayleigh wave H/V ratios are collected, we replace the surface wave inversion by a joint inversion of surface waves and these seismic observables. The resulting model displays a great variety and considerable richness of geological and tectonic features in the crust and in the uppermost mantle which we summarize and discuss with focus on the relationship between the observed crustal variations and tectonic/geological boundaries and lithospheric modifications associated with volcanism in Northeast China.

  7. The Structure of the Kaali Impact Crater (Estonia) Based on 3D Laser Scanning, Electro-Resistivity Tomography, and iSale Hydrocode Modelling

    NASA Astrophysics Data System (ADS)

    Zanetti, M.; Wilk, J.; Kukko, A.; Kaartinen, H.; Kohv, M.; Jõeleht, A.; Välja, R.; Paavel, K.; Kriiska, A.; Plado, J.; Losiak, A.; Wisniowski, T.; Huber, M.; Zhu, M. H.

    2015-09-01

    A field investigation using 3D laser scans, ERT, and strike and dip measurements has produced the highest resolution DEM and structural characterization of the Kaali Main crater to date. We use field measurements to constrain iSale formation models.

  8. Interpreting three-dimensional structures from two-dimensional images: a web-based interactive 3D teaching model of surgical liver anatomy.

    PubMed

    Crossingham, Jodi L; Jenkinson, Jodie; Woolridge, Nick; Gallinger, Steven; Tait, Gordon A; Moulton, Carol-Anne E

    2009-09-01

    Given the increasing number of indications for liver surgery and the growing complexity of operations, many trainees in surgical, imaging and related subspecialties require a good working knowledge of the complex intrahepatic anatomy. Computed tomography (CT), the most commonly used liver imaging modality, enhances our understanding of liver anatomy, but comprises a two-dimensional (2D) representation of a complex 3D organ. It is challenging for trainees to acquire the necessary skills for converting these 2D images into 3D mental reconstructions because learning opportunities are limited and internal hepatic anatomy is complicated, asymmetrical and variable. We have created a website that uses interactive 3D models of the liver to assist trainees in understanding the complex spatial anatomy of the liver and to help them create a 3D mental interpretation of this anatomy when viewing CT scans. Computed tomography scans were imported into DICOM imaging software (OsiriX) to obtain 3D surface renderings of the liver and its internal structures. Using these 3D renderings as a reference, 3D models of the liver surface and the intrahepatic structures, portal veins, hepatic veins, hepatic arteries and the biliary system were created using 3D modelling software (Cinema 4D). Using current best practices for creating multimedia tools, a unique, freely available, online learning resource has been developed, entitled Visual Interactive Resource for Teaching, Understanding And Learning Liver Anatomy (VIRTUAL Liver) (http://pie.med.utoronto.ca/VLiver). This website uses interactive 3D models to provide trainees with a constructive resource for learning common liver anatomy and liver segmentation, and facilitates the development of the skills required to mentally reconstruct a 3D version of this anatomy from 2D CT scans. Although the intended audience for VIRTUAL Liver consists of residents in various medical and surgical specialties, the website will also be useful for other

  9. Characteristics of pore structures in Selma Chalk using dual FIB-SEM 3D imaging and Lattice Boltzmann Modeling

    NASA Astrophysics Data System (ADS)

    Yoon, H.; Dewers, T. A.

    2012-12-01

    Accurate prediction of coupled geophysical and chemical processes at the pore scale requires realistic representation of pore structures. This is especially true for chalk materials, where pore networks are small and complex, and often characterized at sub-micron scale. Common techniques such as X-ray microtomography, microscopic imaging, or mercury intrusion porosimetry often show a limit on determining pore throat distributions and seal analysis of such fine-grained rocks. Focused ion beam-scanning electron microscope (FIB-SEM) and laser scanning confocal microscopy methods are used for 3D imaging of nanometer-to-micron scale microcrack and pore distributions in samples of the Cretaceous Selma Group Chalk. The Selma Chalk is considered the seal for oil and gas fields in the Mississippi Interior Salt Basin and a proposed regional-scale seal identified for CO2 sequestration sites. A series of image analysis techniques is used to process raw images in order to recover both nano-scale pore structure and continuous fracture networks. We apply 3D imaging techniques in interpreting FIB-SEM binary data for characterizing geometric pore body and throat distributions and other topological properties, and lattice-Boltzmann method (LBM) for obtaining permeability at several different scales. In particular, comparison of primary flow paths obtained from 3D image analysis and LBM demonstrates that image analysis results may have too many equally plausible flow paths, compared to LBM results. Upscaling of permeability and LB multiphase flow results with image dataset will be discussed with emphasis on understanding microfracture-matrix interaction during multiphase flow, and seal analysis for geologic CO2 storage. This material is based upon work supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114

  10. Integration of multi-source and multi-scale datasets for 3D structural modeling for subsurface exploration targeting, Luanchuan Mo-polymetallic district, China

    NASA Astrophysics Data System (ADS)

    Wang, Gongwen; Ma, Zhenbo; Li, Ruixi; Song, Yaowu; Qu, Jianan; Zhang, Shouting; Yan, Changhai; Han, Jiangwei

    2017-04-01

    In this paper, multi-source (geophysical, geochemical, geological and remote sensing) datasets were used to construct multi-scale (district-, deposit-, and orebody-scale) 3D geological models and extract 3D exploration criteria for subsurface Mo-polymetallic exploration targeting in the Luanchuan district in China. The results indicate that (i) a series of region-/district-scale NW-trending thrusts controlled main Mo-polymetallic forming, and they were formed by regional Indosinian Qinling orogenic events, the secondary NW-trending district-scale folds and NE-trending faults and the intrusive stock structure are produced based on thrust structure in Caledonian-Indosinian orogenic events; they are ore-bearing zones and ore-forming structures; (ii) the NW-trending district-scale and NE-trending deposit-scale normal faults were crossed and controlled by the Jurassic granite stocks in 3D space, they are associated with the magma-skarn Mo polymetallic mineralization (the 3D buffer distance of ore-forming granite stocks is 600 m) and the NW-trending hydrothermal Pb-Zn deposits which are surrounded by the Jurassic granite stocks and constrained by NW-trending or NE-trending faults (the 3D buffer distance of ore-forming fault is 700 m); and (iii) nine Mo polymetallic and four Pb-Zn targets were identified in the subsurface of the Luanchuan district.

  11. Reconstruction of 3D structures from protein contact maps.

    PubMed

    Vassura, Marco; Margara, Luciano; Di Lena, Pietro; Medri, Filippo; Fariselli, Piero; Casadio, Rita

    2008-01-01

    The prediction of the protein tertiary structure from solely its residue sequence (the so called Protein Folding Problem) is one of the most challenging problems in Structural Bioinformatics. We focus on the protein residue contact map. When this map is assigned it is possible to reconstruct the 3D structure of the protein backbone. The general problem of recovering a set of 3D coordinates consistent with some given contact map is known as a unit-disk-graph realization problem and it has been recently proven to be NP-Hard. In this paper we describe a heuristic method (COMAR) that is able to reconstruct with an unprecedented rate (3-15 seconds) a 3D model that exactly matches the target contact map of a protein. Working with a non-redundant set of 1760 proteins, we find that the scoring efficiency of finding a 3D model very close to the protein native structure depends on the threshold value adopted to compute the protein residue contact map. Contact maps whose threshold values range from 10 to 18 Angstroms allow reconstructing 3D models that are very similar to the proteins native structure.

  12. 3-D Teaching Models for All

    ERIC Educational Resources Information Center

    Bradley, Joan; Farland-Smith, Donna

    2010-01-01

    Allowing a student to "see" through touch what other students see through a microscope can be a challenging task. Therefore, author Joan Bradley created three-dimensional (3-D) models with one student's visual impairment in mind. They are meant to benefit all students and can be used to teach common high school biology topics, including the…

  13. 3-D Teaching Models for All

    ERIC Educational Resources Information Center

    Bradley, Joan; Farland-Smith, Donna

    2010-01-01

    Allowing a student to "see" through touch what other students see through a microscope can be a challenging task. Therefore, author Joan Bradley created three-dimensional (3-D) models with one student's visual impairment in mind. They are meant to benefit all students and can be used to teach common high school biology topics, including the…

  14. 3D Structure Prediction of Human β1-Adrenergic Receptor via Threading-Based Homology Modeling for Implications in Structure-Based Drug Designing

    PubMed Central

    Ul-Haq, Zaheer; Saeed, Maria; Halim, Sobia Ahsan; Khan, Waqasuddin

    2015-01-01

    Dilated cardiomyopathy is a disease of left ventricular dysfunction accompanied by impairment of the β1-adrenergic receptor (β1-AR) signal cascade. The disturbed β1-AR function may be based on an elevated sympathetic tone observed in patients with heart failure. Prolonged adrenergic stimulation may induce metabolic and electrophysiological disturbances in the myocardium, resulting in tachyarrhythmia that leads to the development of heart failure in human and sudden death. Hence, β1-AR is considered as a promising drug target but attempts to develop effective and specific drug against this tempting pharmaceutical target is slowed down due to the lack of 3D structure of Homo sapiens β1-AR (hsβADR1). This study encompasses elucidation of 3D structural and physicochemical properties of hsβADR1 via threading-based homology modeling. Furthermore, the docking performance of several docking programs including Surflex-Dock, FRED, and GOLD were validated by re-docking and cross-docking experiments. GOLD and Surflex-Dock performed best in re-docking and cross docking experiments, respectively. Consequently, Surflex-Dock was used to predict the binding modes of four hsβADR1 agonists. This study provides clear understanding of hsβADR1 structure and its binding mechanism, thus help in providing the remedial solutions of cardiovascular, effective treatment of asthma and other diseases caused by malfunctioning of the target protein. PMID:25860348

  15. 3D structure prediction of human β1-adrenergic receptor via threading-based homology modeling for implications in structure-based drug designing.

    PubMed

    Ul-Haq, Zaheer; Saeed, Maria; Halim, Sobia Ahsan; Khan, Waqasuddin

    2015-01-01

    Dilated cardiomyopathy is a disease of left ventricular dysfunction accompanied by impairment of the β1-adrenergic receptor (β1-AR) signal cascade. The disturbed β1-AR function may be based on an elevated sympathetic tone observed in patients with heart failure. Prolonged adrenergic stimulation may induce metabolic and electrophysiological disturbances in the myocardium, resulting in tachyarrhythmia that leads to the development of heart failure in human and sudden death. Hence, β1-AR is considered as a promising drug target but attempts to develop effective and specific drug against this tempting pharmaceutical target is slowed down due to the lack of 3D structure of Homo sapiens β1-AR (hsβADR1). This study encompasses elucidation of 3D structural and physicochemical properties of hsβADR1 via threading-based homology modeling. Furthermore, the docking performance of several docking programs including Surflex-Dock, FRED, and GOLD were validated by re-docking and cross-docking experiments. GOLD and Surflex-Dock performed best in re-docking and cross docking experiments, respectively. Consequently, Surflex-Dock was used to predict the binding modes of four hsβADR1 agonists. This study provides clear understanding of hsβADR1 structure and its binding mechanism, thus help in providing the remedial solutions of cardiovascular, effective treatment of asthma and other diseases caused by malfunctioning of the target protein.

  16. R3D Align web server for global nucleotide to nucleotide alignments of RNA 3D structures

    PubMed Central

    Rahrig, Ryan R.; Petrov, Anton I.; Leontis, Neocles B.; Zirbel, Craig L.

    2013-01-01

    The R3D Align web server provides online access to ‘RNA 3D Align’ (R3D Align), a method for producing accurate nucleotide-level structural alignments of RNA 3D structures. The web server provides a streamlined and intuitive interface, input data validation and output that is more extensive and easier to read and interpret than related servers. The R3D Align web server offers a unique Gallery of Featured Alignments, providing immediate access to pre-computed alignments of large RNA 3D structures, including all ribosomal RNAs, as well as guidance on effective use of the server and interpretation of the output. By accessing the non-redundant lists of RNA 3D structures provided by the Bowling Green State University RNA group, R3D Align connects users to structure files in the same equivalence class and the best-modeled representative structure from each group. The R3D Align web server is freely accessible at http://rna.bgsu.edu/r3dalign/. PMID:23716643

  17. The 3D Reference Earth Model (REM-3D): Update and Outlook

    NASA Astrophysics Data System (ADS)

    Lekic, V.; Moulik, P.; Romanowicz, B. A.; Dziewonski, A. M.

    2016-12-01

    Elastic properties of the Earth's interior (e.g. density, rigidity, compressibility, anisotropy) vary spatially due to changes in temperature, pressure, composition, and flow. In the 20th century, seismologists have constructed reference models of how these quantities vary with depth, notably the PREM model of Dziewonski and Anderson (1981). These 1D reference earth models have proven indispensable in earthquake location, imaging of interior structure, understanding material properties under extreme conditions, and as a reference in other fields, such as particle physics and astronomy. Over the past three decades, more sophisticated efforts by seismologists have yielded several generations of models of how properties vary not only with depth, but also laterally. Yet, though these three-dimensional (3D) models exhibit compelling similarities at large scales, differences in the methodology, representation of structure, and dataset upon which they are based, have prevented the creation of 3D community reference models. We propose to overcome these challenges by compiling, reconciling, and distributing a long period (>15 s) reference seismic dataset, from which we will construct a 3D seismic reference model (REM-3D) for the Earth's mantle, which will come in two flavors: a long wavelength smoothly parameterized model and a set of regional profiles. Here, we summarize progress made in the construction of the reference long period dataset, and present preliminary versions of the REM-3D in order to illustrate the two flavors of REM-3D and their relative advantages and disadvantages. As a community reference model and with fully quantified uncertainties and tradeoffs, REM-3D will facilitate Earth imaging studies, earthquake characterization, inferences on temperature and composition in the deep interior, and be of improved utility to emerging scientific endeavors, such as neutrino geoscience. In this presentation, we outline the outlook for setting up advisory community

  18. 3D Printing: 3D Printing of Highly Stretchable and Tough Hydrogels into Complex, Cellularized Structures.

    PubMed

    Hong, Sungmin; Sycks, Dalton; Chan, Hon Fai; Lin, Shaoting; Lopez, Gabriel P; Guilak, Farshid; Leong, Kam W; Zhao, Xuanhe

    2015-07-15

    X. Zhao and co-workers develop on page 4035 a new biocompatible hydrogel system that is extremely tough and stretchable and can be 3D printed into complex structures, such as the multilayer mesh shown. Cells encapsulated in the tough and printable hydrogel maintain high viability. 3D-printed structures of the tough hydrogel can sustain high mechanical loads and deformations.

  19. 3D Structure of Tillage Soils

    NASA Astrophysics Data System (ADS)

    González-Torre, Iván; Losada, Juan Carlos; Falconer, Ruth; Hapca, Simona; Tarquis, Ana M.

    2015-04-01

    Soil structure may be defined as the spatial arrangement of soil particles, aggregates and pores. The geometry of each one of these elements, as well as their spatial arrangement, has a great influence on the transport of fluids and solutes through the soil. Fractal/Multifractal methods have been increasingly applied to quantify soil structure thanks to the advances in computer technology (Tarquis et al., 2003). There is no doubt that computed tomography (CT) has provided an alternative for observing intact soil structure. These CT techniques reduce the physical impact to sampling, providing three-dimensional (3D) information and allowing rapid scanning to study sample dynamics in near real-time (Houston et al., 2013a). However, several authors have dedicated attention to the appropriate pore-solid CT threshold (Elliot and Heck, 2007; Houston et al., 2013b) and the better method to estimate the multifractal parameters (Grau et al., 2006; Tarquis et al., 2009). The aim of the present study is to evaluate the effect of the algorithm applied in the multifractal method (box counting and box gliding) and the cube size on the calculation of generalized fractal dimensions (Dq) in grey images without applying any threshold. To this end, soil samples were extracted from different areas plowed with three tools (moldboard, chissel and plow). Soil samples for each of the tillage treatment were packed into polypropylene cylinders of 8 cm diameter and 10 cm high. These were imaged using an mSIMCT at 155keV and 25 mA. An aluminium filter (0.25 mm) was applied to reduce beam hardening and later several corrections where applied during reconstruction. References Elliot, T.R. and Heck, R.J. 2007. A comparison of 2D and 3D thresholding of CT imagery. Can. J. Soil Sci., 87(4), 405-412. Grau, J, Médez, V.; Tarquis, A.M., Saa, A. and Díaz, M.C.. 2006. Comparison of gliding box and box-counting methods in soil image analysis. Geoderma, 134, 349-359. González-Torres, Iván. Theory and

  20. Do-It-Yourself: 3D Models of Hydrogenic Orbitals through 3D Printing

    ERIC Educational Resources Information Center

    Griffith, Kaitlyn M.; de Cataldo, Riccardo; Fogarty, Keir H.

    2016-01-01

    Introductory chemistry students often have difficulty visualizing the 3-dimensional shapes of the hydrogenic electron orbitals without the aid of physical 3D models. Unfortunately, commercially available models can be quite expensive. 3D printing offers a solution for producing models of hydrogenic orbitals. 3D printing technology is widely…

  1. Do-It-Yourself: 3D Models of Hydrogenic Orbitals through 3D Printing

    ERIC Educational Resources Information Center

    Griffith, Kaitlyn M.; de Cataldo, Riccardo; Fogarty, Keir H.

    2016-01-01

    Introductory chemistry students often have difficulty visualizing the 3-dimensional shapes of the hydrogenic electron orbitals without the aid of physical 3D models. Unfortunately, commercially available models can be quite expensive. 3D printing offers a solution for producing models of hydrogenic orbitals. 3D printing technology is widely…

  2. A comparison between phytoplankton community structures derived from a global 3D ecosystem model and satellite observation

    NASA Astrophysics Data System (ADS)

    Hirata, Takafumi; Saux-Picart, Stephane; Hashioka, Taketo; Aita-Noguchi, Maki; Sumata, Hiroshi; Shigemitsu, Masahito; Allen, J. Icarus; Yamanaka, Yasuhiro

    2013-01-01

    Phytoplankton functional types (PFTs) derived from a global 3D marine ecosystem model, MEM-OU, are compared with those observed by satellite. The climatological field of the large phytoplankton (diatoms) and small phytoplankton (nano- and picoplankton) showed the model and satellite observation generally agrees in their spatial distribution but showed some biases in the equatorial oceans and higher latitudes. Grid-by-grid correlation derived from the time series of the model and satellite observation showed a significant dependence on latitude, and it was found that lower (higher) correlation coefficients were not necessarily found in the regions where higher (lower) bias was found. Spatial PCA analysis of monthly climatology of PFTs showed that a major spatial pattern of PFTs results from a steady state distribution superimposed by regional seasonal distribution. The model and the satellite observation both showed such seasonality, but we found that the model remarkably showed strong seasonality in the Southern Oceans and the equatorial oceans. The wavelet pattern comparison analysis was applied to quantify the spatial scale(s) at which the agreement in spatial distributions of PFTs can be obtained. The objective skill score determined using the pattern matching/mismatching analysis by the wavelet showed that the model has a skill to represent observed spatial patterns at horizontal scales over 1800 km (i.e. basin and global scale). The agreement is found even at the spatial scales down to 200 km (i.e. meso-scales), when the pigment biomass of the PFTs at the scales is relatively small. Our comparison enabled an objective and quantitative examination of the validity and weakness of the model by clarifying the spatial scale(s) to which the present PFT model has skill, and adds a value on conventional comparison procedure based on univariate statistics.

  3. Debris Dispersion Model Using Java 3D

    NASA Technical Reports Server (NTRS)

    Thirumalainambi, Rajkumar; Bardina, Jorge

    2004-01-01

    This paper describes web based simulation of Shuttle launch operations and debris dispersion. Java 3D graphics provides geometric and visual content with suitable mathematical model and behaviors of Shuttle launch. Because the model is so heterogeneous and interrelated with various factors, 3D graphics combined with physical models provides mechanisms to understand the complexity of launch and range operations. The main focus in the modeling and simulation covers orbital dynamics and range safety. Range safety areas include destruct limit lines, telemetry and tracking and population risk near range. If there is an explosion of Shuttle during launch, debris dispersion is explained. The shuttle launch and range operations in this paper are discussed based on the operations from Kennedy Space Center, Florida, USA.

  4. 3D Ultrasonic Wave Simulations for Structural Health Monitoring

    NASA Technical Reports Server (NTRS)

    Campbell, Leckey Cara A/; Miler, Corey A.; Hinders, Mark K.

    2011-01-01

    Structural health monitoring (SHM) for the detection of damage in aerospace materials is an important area of research at NASA. Ultrasonic guided Lamb waves are a promising SHM damage detection technique since the waves can propagate long distances. For complicated flaw geometries experimental signals can be difficult to interpret. High performance computing can now handle full 3-dimensional (3D) simulations of elastic wave propagation in materials. We have developed and implemented parallel 3D elastodynamic finite integration technique (3D EFIT) code to investigate ultrasound scattering from flaws in materials. EFIT results have been compared to experimental data and the simulations provide unique insight into details of the wave behavior. This type of insight is useful for developing optimized experimental SHM techniques. 3D EFIT can also be expanded to model wave propagation and scattering in anisotropic composite materials.

  5. Development of 3D-QSAR Model for Acetylcholinesterase Inhibitors Using a Combination of Fingerprint, Molecular Docking, and Structure-Based Pharmacophore Approaches.

    PubMed

    Lee, Sehan; Barron, Mace G

    2015-11-01

    Acetylcholinesterase (AChE), a serine hydrolase vital for regulating the neurotransmitter acetylcholine in animals, has been used as a target for drugs and pesticides. With the increasing availability of AChE crystal structures, with or without ligands bound, structure-based approaches have been successfully applied to AChE inhibitors (AChEIs). The major limitation of these approaches has been the small applicability domain due to the lack of structural diversity in the training set. In this study, we developed a 3 dimensional quantitative structure-activity relationship (3D-QSAR) for inhibitory activity of 89 reversible and irreversible AChEIs including drugs and insecticides. A 3D-fingerprint descriptor encoding protein-ligand interactions was developed using molecular docking and structure-based pharmacophore to rationalize the structural requirements responsible for the activity of these compounds. The obtained 3D-QSAR model exhibited high correlation value (R(2) = 0.93) and low mean absolute error (MAE = 0.32 log units) for the training set (n = 63). The model was predictive across a range of structures as shown by the leave-one-out cross-validated correlation coefficient (Q(2) = 0.89) and external validation results (n = 26, R(2) = 0.89, and MAE = 0.38 log units). The model revealed that the compounds with high inhibition potency had proper conformation in the active site gorge and interacted with key amino acid residues, in particular Trp84 and Phe330 at the catalytic anionic site, Trp279 at the peripheral anionic site, and Gly118, Gly119, and Ala201 at the oxyanion hole. The resulting universal 3D-QSAR model provides insight into the multiple molecular interactions determining AChEI potency that may guide future chemical design and regulation of toxic AChEIs.

  6. Illustrative visualization of 3D city models

    NASA Astrophysics Data System (ADS)

    Doellner, Juergen; Buchholz, Henrik; Nienhaus, Marc; Kirsch, Florian

    2005-03-01

    This paper presents an illustrative visualization technique that provides expressive representations of large-scale 3D city models, inspired by the tradition of artistic and cartographic visualizations typically found in bird"s-eye view and panoramic maps. We define a collection of city model components and a real-time multi-pass rendering algorithm that achieves comprehensible, abstract 3D city model depictions based on edge enhancement, color-based and shadow-based depth cues, and procedural facade texturing. Illustrative visualization provides an effective visual interface to urban spatial information and associated thematic information complementing visual interfaces based on the Virtual Reality paradigm, offering a huge potential for graphics design. Primary application areas include city and landscape planning, cartoon worlds in computer games, and tourist information systems.

  7. Identification of artery wall stiffness: in vitro validation and in vivo results of a data assimilation procedure applied to a 3D fluid-structure interaction model.

    PubMed

    Bertoglio, Cristóbal; Barber, David; Gaddum, Nicholas; Valverde, Israel; Rutten, Marcel; Beerbaum, Philipp; Moireau, Philippe; Hose, Rodney; Gerbeau, Jean-Frédéric

    2014-03-21

    We consider the problem of estimating the stiffness of an artery wall using a data assimilation method applied to a 3D fluid-structure interaction (FSI) model. Recalling previous works, we briefly present the FSI model, the data assimilation procedure and the segmentation algorithm. We present then two examples of the procedure using real data. First, we estimate the stiffness distribution of a silicon rubber tube from image data. Second, we present the estimation of aortic wall stiffness from real clinical data.

  8. 3D model retrieval method based on mesh segmentation

    NASA Astrophysics Data System (ADS)

    Gan, Yuanchao; Tang, Yan; Zhang, Qingchen

    2012-04-01

    In the process of feature description and extraction, current 3D model retrieval algorithms focus on the global features of 3D models but ignore the combination of global and local features of the model. For this reason, they show less effective performance to the models with similar global shape and different local shape. This paper proposes a novel algorithm for 3D model retrieval based on mesh segmentation. The key idea is to exact the structure feature and the local shape feature of 3D models, and then to compares the similarities of the two characteristics and the total similarity between the models. A system that realizes this approach was built and tested on a database of 200 objects and achieves expected results. The results show that the proposed algorithm improves the precision and the recall rate effectively.

  9. 3-D model-based vehicle tracking.

    PubMed

    Lou, Jianguang; Tan, Tieniu; Hu, Weiming; Yang, Hao; Maybank, Steven J

    2005-10-01

    This paper aims at tracking vehicles from monocular intensity image sequences and presents an efficient and robust approach to three-dimensional (3-D) model-based vehicle tracking. Under the weak perspective assumption and the ground-plane constraint, the movements of model projection in the two-dimensional image plane can be decomposed into two motions: translation and rotation. They are the results of the corresponding movements of 3-D translation on the ground plane (GP) and rotation around the normal of the GP, which can be determined separately. A new metric based on point-to-line segment distance is proposed to evaluate the similarity between an image region and an instantiation of a 3-D vehicle model under a given pose. Based on this, we provide an efficient pose refinement method to refine the vehicle's pose parameters. An improved EKF is also proposed to track and to predict vehicle motion with a precise kinematics model. Experimental results with both indoor and outdoor data show that the algorithm obtains desirable performance even under severe occlusion and clutter.

  10. Fold-structure analysis of paleozoic rocks in the Variscan Harz Mountains (Lautenthal, Central Germany) based on laserscanning and 3D modelling

    NASA Astrophysics Data System (ADS)

    Wagner, Bianca; Leiss, Bernd; Stöpler, Ralf; Zahnow, Fabian

    2017-04-01

    Folded paleozoic sedimentary rocks of Upper Devonian to Lower Carboniferous age are very well exposed in the abandoned chert quarry of Lautenthal in the western Harz Mountains. The outcrop represents typical structures of the Rhenohercynian thrust and fold belt of the Variscan orogen and therefore allows quantitative studies for the understanding of e.g. fold mechanisms and the amount of shortening. The sequence is composed of alternating beds of cherts, shales and tuffites, which show varying thicknesses, undulating and thinning out of certain layers. Irregularly occurring lenses of greywackes are interpreted as sedimentary intrusions. The compressive deformation style is expressed by different similar and parallel fold structures at varying scales as well as small-scale reverse faults and triangle structures. An accurate mapping of the outcrop in the classical way is very challenging due to distant and unconnected outcrop parts with differing elevations and orientations. Furthermore, the visibility is limited because of nearby trees, diffuse vegetation cover and no available total view. Therefore, we used a FARO 120 3D laserscanner and Trimble GNSS device to generate a referenced and drawn to scale point cloud of the complete quarry. Based on the point cloud a geometric 3D model of prominent horizons and structural features of various sizes was constructed. Thereafter, we analyzed the structures in matters of orientation and deformation mechanisms. Finally, we applied a retrodeformation algorithm on the model to restore the original sedimentary sequence and to calculate shortening including the amount of pressure solution. Only digital mapping allows such a time-saving, accurate and especially complete 3D survey of this excellent study object. We demonstrated that such 3D-models enable spatial correlations with other complex structures cropping out in the area. Moreover, we confirmed that a structural upscaling to the 100 to 1000 m scale is much easier and much

  11. Sensing and compressing 3-D models

    SciTech Connect

    Krumm, J.

    1998-02-01

    The goal of this research project was to create a passive and robust computer vision system for producing 3-D computer models of arbitrary scenes. Although the authors were unsuccessful in achieving the overall goal, several components of this research have shown significant potential. Of particular interest is the application of parametric eigenspace methods for planar pose measurement of partially occluded objects in gray-level images. The techniques presented provide a simple, accurate, and robust solution to the planar pose measurement problem. In addition, the representational efficiency of eigenspace methods used with gray-level features were successfully extended to binary features, which are less sensitive to illumination changes. The results of this research are presented in two papers that were written during the course of this project. The papers are included in sections 2 and 3. The first section of this report summarizes the 3-D modeling efforts.

  12. NoSQL Based 3D City Model Management System

    NASA Astrophysics Data System (ADS)

    Mao, B.; Harrie, L.; Cao, J.; Wu, Z.; Shen, J.

    2014-04-01

    To manage increasingly complicated 3D city models, a framework based on NoSQL database is proposed in this paper. The framework supports import and export of 3D city model according to international standards such as CityGML, KML/COLLADA and X3D. We also suggest and implement 3D model analysis and visualization in the framework. For city model analysis, 3D geometry data and semantic information (such as name, height, area, price and so on) are stored and processed separately. We use a Map-Reduce method to deal with the 3D geometry data since it is more complex, while the semantic analysis is mainly based on database query operation. For visualization, a multiple 3D city representation structure CityTree is implemented within the framework to support dynamic LODs based on user viewpoint. Also, the proposed framework is easily extensible and supports geoindexes to speed up the querying. Our experimental results show that the proposed 3D city management system can efficiently fulfil the analysis and visualization requirements.

  13. Vision models for 3D surfaces

    NASA Astrophysics Data System (ADS)

    Mitra, Sunanda

    1992-11-01

    Different approaches to computational stereo to represent human stereo vision have been developed over the past two decades. The Marr-Poggio theory of human stereo vision is probably the most widely accepted model of the human stereo vision. However, recently developed motion stereo models which use a sequence of images taken by either a moving camera or a moving object provide an alternative method of achieving multi-resolution matching without the use of Laplacian of Gaussian operators. While using image sequences, the baseline between two camera positions for a image pair is changed for the subsequent image pair so as to achieve different resolution for each image pair. Having different baselines also avoids the inherent occlusion problem in stereo vision models. The advantage of using multi-resolution images acquired by camera positioned at different baselines over those acquired by LOG operators is that one does not have to encounter spurious edges often created by zero-crossings in the LOG operated images. Therefore in designing a computer vision system, a motion stereo model is more appropriate than a stereo vision model. However, in some applications where only a stereo pair of images are available, recovery of 3D surfaces of natural scenes are possible in a computationally efficient manner by using cepstrum matching and regularization techniques. Section 2 of this paper describes a motion stereo model using multi-scale cepstrum matching for the detection of disparity between image pairs in a sequence of images and subsequent recovery of 3D surfaces from depth-map obtained by a non convergent triangulation technique. Section 3 presents a 3D surface recovery technique from a stereo pair using cepstrum matching for disparity detection and cubic B-splines for surface smoothing. Section 4 contains the results of 3D surface recovery using both of the techniques mentioned above. Section 5 discusses the merit of 2D cepstrum matching and cubic B

  14. Analyses of Magnetic Structures of Active Region 11117 Evolution using a 3D Data-Driven Magnetohydrodynamic Model

    NASA Astrophysics Data System (ADS)

    Wu, Shi; Jiang, Chaowei; Feng, Xueshang

    We use the photospheric vector magnetograms obtained by Helioseismic and Magnetic Image (HMI) on-board the Solar Dynamic Observatory (SDO) as the boundary conditions for a Data-Driven CESE-MHD model (Jiang et al. 2012) to investigate the physical characteristics and evolution of magnetic field configurations in the corona before and after a solar eruptive event. Specifically, the evolution of AR11117 characteristics such as length of magnetic shear along the neutral line, current helicity, magnetic free energy and the energy flux across the photosphere due to flux emergence and surface flow are presented. The computed 3D magnetic field configuration are compared with AIA (Atmosphere Image Assembly) which shows remarkable resemblance. A topological analyses reveals that the small flare is correlated with a bald patch (BP, where the magnetic field is tangent to the photosphere), suggesting that the energy release of the flare is caused by magnetic reconnection associated with the BP separatrices. The total magnetic flux and energy keep increasing slightly in spite of flare, while the computed magnetic free energy drops during the flare by 10 (30) ergs which is adequate in providing the energy budget of a minor C-class confined flare as observed. Jiang, Chaowei, Xueshang, Feng, S. T Wu and Qiang Hu, Ap. J., 759:85, 2012 Nov 10

  15. Robust hashing for 3D models

    NASA Astrophysics Data System (ADS)

    Berchtold, Waldemar; Schäfer, Marcel; Rettig, Michael; Steinebach, Martin

    2014-02-01

    3D models and applications are of utmost interest in both science and industry. With the increment of their usage, their number and thereby the challenge to correctly identify them increases. Content identification is commonly done by cryptographic hashes. However, they fail as a solution in application scenarios such as computer aided design (CAD), scientific visualization or video games, because even the smallest alteration of the 3D model, e.g. conversion or compression operations, massively changes the cryptographic hash as well. Therefore, this work presents a robust hashing algorithm for 3D mesh data. The algorithm applies several different bit extraction methods. They are built to resist desired alterations of the model as well as malicious attacks intending to prevent correct allocation. The different bit extraction methods are tested against each other and, as far as possible, the hashing algorithm is compared to the state of the art. The parameters tested are robustness, security and runtime performance as well as False Acceptance Rate (FAR) and False Rejection Rate (FRR), also the probability calculation of hash collision is included. The introduced hashing algorithm is kept adaptive e.g. in hash length, to serve as a proper tool for all applications in practice.

  16. CoMFA and CoMSIA 3D-quantitative structure-activity relationship model on benzodiazepine derivatives, inhibitors of phosphodiesterase IV

    NASA Astrophysics Data System (ADS)

    Ducrot, Pierre; Andrianjara, Charles R.; Wrigglesworth, Roger

    2001-09-01

    Recently, we reported structurally novel PDE4 inhibitors based on 1,4-benzodiazepine derivatives. The main interest in developing bezodiazepine-based PDE4 inhibitors is in their lack of adverse effects of emesis with respect to rolipram-like compounds. A large effort has thus been made toward the structural optimization of this series. In the absence of structural information on the inhibitor binding mode into the PDE4 active site, 2D-QSAR (H-QSAR) and two 3D-QSAR (CoMFA and CoMSIA) methods were applied to improve our understanding of the molecular mechanism controlling the PDE4 affinity of the benzodiazepine derivatives. As expected, the CoMSIA 3D contour maps have provided more information on the benzodiazepine interaction mode with the PDE4 active site whereas CoMFA has built the best tool for activity prediction. The 2D pharmacophoric model derived from CoMSIA fields is consistent with the crystal structure of the PDE4 active site reported recently. The combination of the 2D and 3D-QSAR models was used not only to predict new compounds from the structural optimization process, but also to screen a large library of bezodiazepine derivatives.

  17. Modeling and Analysis of Granite Matrix Pore Structure and Hydraulic Characteristics in 2D and 3D Networks

    NASA Astrophysics Data System (ADS)

    Gvozdik, L.; Polak, M.; Zaruba, J.; Vanecek, M.

    2010-12-01

    A geological environment labeled as a Granite massif represents in terms of groundwater flow and transport a distinct hydrogeological environment from that of sedimentary basins, the characterisation of which is generally more complex and uncertain. Massifs are composed of hard crystalline rocks with the very low effective porosity. Due to their rheological properties such rocks are predisposed to brittle deformation resulting from changes in stress conditions. Our specific research project (Research on the influence of intergrangular porosity on deep geological disposal: geological formations, methodology and the development of measurement apparatus) is focussed on the problem of permeable zones within apparently undisturbed granitic rock matrix. The project including the both laboratory and in-situ tracer tests study migration along and through mineral grains in fresh and altered granite. The objective of the project is to assess whether intergranular porosity is a general characteristic of the granitic rock matrix or subject to significant evolution resulting from geochemical and/or hydrogeochemical processes, geotechnical and/or mechanical processes. Moreover, the research is focussed on evaluating methods quantifying intergranular porosity by both physical testing and mathematical modelling using verified standard hydrological software tools. Groundwater flow in microfractures and intergranular pores in granite rock matrix were simulated in three standard hydrogeological modeling programs with completely different conceptual approaches: MODFLOW (Equivalent Continuum concept), FEFLOW (Discrete Fracture and Equivalent Continuum concepts) and NAPSAC (Discrete Fracture Network concept). Specialized random fracture generators were used for creation of several 2D and 3D models in each of the chosen program. Percolation characteristics of these models were tested and analyzed. Several scenarios of laboratory tests of the rock samples permeability made in triaxial

  18. Fallon FORGE 3D Geologic Model

    SciTech Connect

    Doug Blankenship

    2016-03-01

    An x,y,z scattered data file for the 3D geologic model of the Fallon FORGE site. Model created in Earthvision by Dynamic Graphic Inc. The model was constructed with a grid spacing of 100 m. Geologic surfaces were extrapolated from the input data using a minimum tension gridding algorithm. The data file is tabular data in a text file, with lithology data associated with X,Y,Z grid points. All the relevant information is in the file header (the spatial reference, the projection etc.) In addition all the fields in the data file are identified in the header.

  19. FASTR3D: a fast and accurate search tool for similar RNA 3D structures

    PubMed Central

    Lai, Chin-En; Tsai, Ming-Yuan; Liu, Yun-Chen; Wang, Chih-Wei; Chen, Kun-Tze; Lu, Chin Lung

    2009-01-01

    FASTR3D is a web-based search tool that allows the user to fast and accurately search the PDB database for structurally similar RNAs. Currently, it allows the user to input three types of queries: (i) a PDB code of an RNA tertiary structure (default), optionally with specified residue range, (ii) an RNA secondary structure, optionally with primary sequence, in the dot-bracket notation and (iii) an RNA primary sequence in the FASTA format. In addition, the user can run FASTR3D with specifying additional filtering options: (i) the released date of RNA structures in the PDB database, and (ii) the experimental methods used to determine RNA structures and their least resolutions. In the output page, FASTR3D will show the user-queried RNA molecule, as well as user-specified options, followed by a detailed list of identified structurally similar RNAs. Particularly, when queried with RNA tertiary structures, FASTR3D provides a graphical display to show the structural superposition of the query structure and each of identified structures. FASTR3D is now available online at http://bioalgorithm.life.nctu.edu.tw/FASTR3D/. PMID:19435878

  20. 3-D Model Guided Site Recognition

    NASA Astrophysics Data System (ADS)

    Thevenoux, Patrick; Serfaty, Veronique; Zavidovique, Bertrand; Stamon, Georges

    1990-02-01

    Herein is the description of the methodology we adopted to develop a set of algorithms performing the automatic recognition and localisation of sites which are observed through an IR camera from a flying mobile. Considered sites are solid buildings such as houses, power-stations... They must be significant enough to allow satisfactory recognition. However they may include planar subparts like roads, greenfields,... To achieve this recognition, 3D site models are recomputed from CAD models to which are added selected attributes. Chosen models are sets of polyhedral facets which may be processed as derived sets of vertices or edges as well. Polyhedral models are particularly fitting general infrared image properties. Geometrical information is worked from the very beginning of the segmentation process. Image processing procedures extract visual features fitting at best the selected model constituents. At first, a 2D image graph is backprojected into a 3D graph thanks to the model (prediction) and then projection onto the 2D space carries the verification from the generated 3D hypotheses, until matching and localisation are completed. Sporadic monocular images are supposed to be output from an infrared camera. Nevertheless radar images, when available, are concurrently supplied. Provided simple data fusion process, radar information improves greatly the detection of emerging sites and the focus of attention on limited areas of the infrared image, from which the effective recognition is performed. A first implementation of the system is currently under completion relying on edge-based models. Extended use of models allowing feature cooperation is planned and other features like points of interest, regions are already taken into account.

  1. R3D-2-MSA: the RNA 3D structure-to-multiple sequence alignment server.

    PubMed

    Cannone, Jamie J; Sweeney, Blake A; Petrov, Anton I; Gutell, Robin R; Zirbel, Craig L; Leontis, Neocles

    2015-07-01

    The RNA 3D Structure-to-Multiple Sequence Alignment Server (R3D-2-MSA) is a new web service that seamlessly links RNA three-dimensional (3D) structures to high-quality RNA multiple sequence alignments (MSAs) from diverse biological sources. In this first release, R3D-2-MSA provides manual and programmatic access to curated, representative ribosomal RNA sequence alignments from bacterial, archaeal, eukaryal and organellar ribosomes, using nucleotide numbers from representative atomic-resolution 3D structures. A web-based front end is available for manual entry and an Application Program Interface for programmatic access. Users can specify up to five ranges of nucleotides and 50 nucleotide positions per range. The R3D-2-MSA server maps these ranges to the appropriate columns of the corresponding MSA and returns the contents of the columns, either for display in a web browser or in JSON format for subsequent programmatic use. The browser output page provides a 3D interactive display of the query, a full list of sequence variants with taxonomic information and a statistical summary of distinct sequence variants found. The output can be filtered and sorted in the browser. Previous user queries can be viewed at any time by resubmitting the output URL, which encodes the search and re-generates the results. The service is freely available with no login requirement at http://rna.bgsu.edu/r3d-2-msa.

  2. R3D-2-MSA: the RNA 3D structure-to-multiple sequence alignment server

    PubMed Central

    Cannone, Jamie J.; Sweeney, Blake A.; Petrov, Anton I.; Gutell, Robin R.; Zirbel, Craig L.; Leontis, Neocles

    2015-01-01

    The RNA 3D Structure-to-Multiple Sequence Alignment Server (R3D-2-MSA) is a new web service that seamlessly links RNA three-dimensional (3D) structures to high-quality RNA multiple sequence alignments (MSAs) from diverse biological sources. In this first release, R3D-2-MSA provides manual and programmatic access to curated, representative ribosomal RNA sequence alignments from bacterial, archaeal, eukaryal and organellar ribosomes, using nucleotide numbers from representative atomic-resolution 3D structures. A web-based front end is available for manual entry and an Application Program Interface for programmatic access. Users can specify up to five ranges of nucleotides and 50 nucleotide positions per range. The R3D-2-MSA server maps these ranges to the appropriate columns of the corresponding MSA and returns the contents of the columns, either for display in a web browser or in JSON format for subsequent programmatic use. The browser output page provides a 3D interactive display of the query, a full list of sequence variants with taxonomic information and a statistical summary of distinct sequence variants found. The output can be filtered and sorted in the browser. Previous user queries can be viewed at any time by resubmitting the output URL, which encodes the search and re-generates the results. The service is freely available with no login requirement at http://rna.bgsu.edu/r3d-2-msa. PMID:26048960

  3. Comparing a quasi-3D to a full 3D nearshore circulation model: SHORECIRC and ROMS

    USGS Publications Warehouse

    Haas, K.A.; Warner, J.C.

    2009-01-01

    Predictions of nearshore and surf zone processes are important for determining coastal circulation, impacts of storms, navigation, and recreational safety. Numerical modeling of these systems facilitates advancements in our understanding of coastal changes and can provide predictive capabilities for resource managers. There exists many nearshore coastal circulation models, however they are mostly limited or typically only applied as depth integrated models. SHORECIRC is an established surf zone circulation model that is quasi-3D to allow the effect of the variability in the vertical structure of the currents while maintaining the computational advantage of a 2DH model. Here we compare SHORECIRC to ROMS, a fully 3D ocean circulation model which now includes a three dimensional formulation for the wave-driven flows. We compare the models with three different test applications for: (i) spectral waves approaching a plane beach with an oblique angle of incidence; (ii) monochromatic waves driving longshore currents in a laboratory basin; and (iii) monochromatic waves on a barred beach with rip channels in a laboratory basin. Results identify that the models are very similar for the depth integrated flows and qualitatively consistent for the vertically varying components. The differences are primarily the result of the vertically varying radiation stress utilized by ROMS and the utilization of long wave theory for the radiation stress formulation in vertical varying momentum balance by SHORECIRC. The quasi-3D model is faster, however the applicability of the fully 3D model allows it to extend over a broader range of processes, temporal, and spatial scales. ?? 2008 Elsevier Ltd.

  4. Comparing a quasi-3D to a full 3D nearshore circulation model: SHORECIRC and ROMS

    USGS Publications Warehouse

    Warner, John C.; Haas, Kevin A.

    2009-01-01

    Predictions of nearshore and surf zone processes are important for determining coastal circulation, impacts of storms, navigation, and recreational safety. Numerical modeling of these systems facilitates advancements in our understanding of coastal changes and can provide predictive capabilities for resource managers. There exists many nearshore coastal circulation models, however they are mostly limited or typically only applied as depth integrated models. SHORECIRC is an established surf zone circulation model that is quasi-3D to allow the effect of the variability in the vertical structure of the currents while maintaining the computational advantage of a 2DH model. Here we compare SHORECIRC to ROMS, a fully 3D ocean circulation model which now includes a three dimensional formulation for the wave-driven flows. We compare the models with three different test applications for: (i) spectral waves approaching a plane beach with an oblique angle of incidence; (ii) monochromatic waves driving longshore currents in a laboratory basin; and (iii) monochromatic waves on a barred beach with rip channels in a laboratory basin. Results identify that the models are very similar for the depth integrated flows and qualitatively consistent for the vertically varying components. The differences are primarily the result of the vertically varying radiation stress utilized by ROMS and the utilization of long wave theory for the radiation stress formulation in vertical varying momentum balance by SHORECIRC. The quasi-3D model is faster, however the applicability of the fully 3D model allows it to extend over a broader range of processes, temporal, and spatial scales.

  5. Gis-Based Smart Cartography Using 3d Modeling

    NASA Astrophysics Data System (ADS)

    Malinverni, E. S.; Tassetti, A. N.

    2013-08-01

    3D City Models have evolved to be important tools for urban decision processes and information systems, especially in planning, simulation, analysis, documentation and heritage management. On the other hand existing and in use numerical cartography is often not suitable to be used in GIS because not geometrically and topologically correctly structured. The research aim is to 3D structure and organize a numeric cartography for GIS and turn it into CityGML standardized features. The work is framed around a first phase of methodological analysis aimed to underline which existing standard (like ISO and OGC rules) can be used to improve the quality requirement of a cartographic structure. Subsequently, from this technical specifics, it has been investigated the translation in formal contents, using an owner interchange software (SketchUp), to support some guide lines implementations to generate a GIS3D structured in GML3. It has been therefore predisposed a test three-dimensional numerical cartography (scale 1:500, generated from range data captured by 3D laser scanner), tested on its quality according to the previous standard and edited when and where necessary. Cad files and shapefiles are converted into a final 3D model (Google SketchUp model) and then exported into a 3D city model (CityGML LoD1/LoD2). The GIS3D structure has been managed in a GIS environment to run further spatial analysis and energy performance estimate, not achievable in a 2D environment. In particular geometrical building parameters (footprint, volume etc.) are computed and building envelop thermal characteristics are derived from. Lastly, a simulation is carried out to deal with asbestos and home renovating charges and show how the built 3D city model can support municipal managers with risk diagnosis of the present situation and development of strategies for a sustainable redevelop.

  6. RNA 3D Structure Modeling by Combination of Template-Based Method ModeRNA, Template-Free Folding with SimRNA, and Refinement with QRNAS.

    PubMed

    Piatkowski, Pawel; Kasprzak, Joanna M; Kumar, Deepak; Magnus, Marcin; Chojnowski, Grzegorz; Bujnicki, Janusz M

    2016-01-01

    RNA encompasses an essential part of all known forms of life. The functions of many RNA molecules are dependent on their ability to form complex three-dimensional (3D) structures. However, experimental determination of RNA 3D structures is laborious and challenging, and therefore, the majority of known RNAs remain structurally uncharacterized. To address this problem, computational structure prediction methods were developed that either utilize information derived from known structures of other RNA molecules (by way of template-based modeling) or attempt to simulate the physical process of RNA structure formation (by way of template-free modeling). All computational methods suffer from various limitations that make theoretical models less reliable than high-resolution experimentally determined structures. This chapter provides a protocol for computational modeling of RNA 3D structure that overcomes major limitations by combining two complementary approaches: template-based modeling that is capable of predicting global architectures based on similarity to other molecules but often fails to predict local unique features, and template-free modeling that can predict the local folding, but is limited to modeling the structure of relatively small molecules. Here, we combine the use of a template-based method ModeRNA with a template-free method SimRNA. ModeRNA requires a sequence alignment of the target RNA sequence to be modeled with a template of the known structure; it generates a model that predicts the structure of a conserved core and provides a starting point for modeling of variable regions. SimRNA can be used to fold small RNAs (<80 nt) without any additional structural information, and to refold parts of models for larger RNAs that have a correctly modeled core. ModeRNA can be either downloaded, compiled and run locally or run through a web interface at http://genesilico.pl/modernaserver/ . SimRNA is currently available to download for local use as a precompiled

  7. Application of characterization, modelling, and analytics towards understanding process-structure linkages in metallic 3D printing

    NASA Astrophysics Data System (ADS)

    Groeber, M. A.; Schwalbach, E.; Donegan, S.; Chaput, K.; Butler, T.; Miller, J.

    2017-07-01

    This paper presents methods for combining process monitoring, thermal modelling and microstructure characterization together to draw process-to-structure relationships in metal additive manufacturing. The paper discusses heterogeneities in the local processing conditions within additively manufactured components and how they affect the resulting material structure. Methods for registering and fusing disparate data sources are presented, and some effort is made to discuss the utility of different data sources for specific microstructural features of interest. It is the intent that this paper will highlight the need for improved understanding of metallic additive manufacturing processes and show that combining experimental data with modelling and advanced data processing and analytics methods will accelerate that understanding.

  8. Automated 3D structure composition for large RNAs.

    PubMed

    Popenda, Mariusz; Szachniuk, Marta; Antczak, Maciej; Purzycka, Katarzyna J; Lukasiak, Piotr; Bartol, Natalia; Blazewicz, Jacek; Adamiak, Ryszard W

    2012-08-01

    Understanding the numerous functions that RNAs play in living cells depends critically on knowledge of their three-dimensional structure. Due to the difficulties in experimentally assessing structures of large RNAs, there is currently great demand for new high-resolution structure prediction methods. We present the novel method for the fully automated prediction of RNA 3D structures from a user-defined secondary structure. The concept is founded on the machine translation system. The translation engine operates on the RNA FRABASE database tailored to the dictionary relating the RNA secondary structure and tertiary structure elements. The translation algorithm is very fast. Initial 3D structure is composed in a range of seconds on a single processor. The method assures the prediction of large RNA 3D structures of high quality. Our approach needs neither structural templates nor RNA sequence alignment, required for comparative methods. This enables the building of unresolved yet native and artificial RNA structures. The method is implemented in a publicly available, user-friendly server RNAComposer. It works in an interactive mode and a batch mode. The batch mode is designed for large-scale modelling and accepts atomic distance restraints. Presently, the server is set to build RNA structures of up to 500 residues.

  9. Automated 3D structure composition for large RNAs

    PubMed Central

    Popenda, Mariusz; Szachniuk, Marta; Antczak, Maciej; Purzycka, Katarzyna J.; Lukasiak, Piotr; Bartol, Natalia; Blazewicz, Jacek; Adamiak, Ryszard W.

    2012-01-01

    Understanding the numerous functions that RNAs play in living cells depends critically on knowledge of their three-dimensional structure. Due to the difficulties in experimentally assessing structures of large RNAs, there is currently great demand for new high-resolution structure prediction methods. We present the novel method for the fully automated prediction of RNA 3D structures from a user-defined secondary structure. The concept is founded on the machine translation system. The translation engine operates on the RNA FRABASE database tailored to the dictionary relating the RNA secondary structure and tertiary structure elements. The translation algorithm is very fast. Initial 3D structure is composed in a range of seconds on a single processor. The method assures the prediction of large RNA 3D structures of high quality. Our approach needs neither structural templates nor RNA sequence alignment, required for comparative methods. This enables the building of unresolved yet native and artificial RNA structures. The method is implemented in a publicly available, user-friendly server RNAComposer. It works in an interactive mode and a batch mode. The batch mode is designed for large-scale modelling and accepts atomic distance restraints. Presently, the server is set to build RNA structures of up to 500 residues. PMID:22539264

  10. 3D space analysis of dental models

    NASA Astrophysics Data System (ADS)

    Chuah, Joon H.; Ong, Sim Heng; Kondo, Toshiaki; Foong, Kelvin W. C.; Yong, Than F.

    2001-05-01

    Space analysis is an important procedure by orthodontists to determine the amount of space available and required for teeth alignment during treatment planning. Traditional manual methods of space analysis are tedious and often inaccurate. Computer-based space analysis methods that work on 2D images have been reported. However, as the space problems in the dental arch exist in all three planes of space, a full 3D analysis of the problems is necessary. This paper describes a visualization and measurement system that analyses 3D images of dental plaster models. Algorithms were developed to determine dental arches. The system is able to record the depths of the Curve of Spee, and quantify space liabilities arising from a non-planar Curve of Spee, malalignment and overjet. Furthermore, the difference between total arch space available and the space required to arrange the teeth in ideal occlusion can be accurately computed. The system for 3D space analysis of the dental arch is an accurate, comprehensive, rapid and repeatable method of space analysis to facilitate proper orthodontic diagnosis and treatment planning.

  11. Three-dimensional (3D) printing of mouse primary hepatocytes to generate 3D hepatic structure.

    PubMed

    Kim, Yohan; Kang, Kyojin; Jeong, Jaemin; Paik, Seung Sam; Kim, Ji Sook; Park, Su A; Kim, Wan Doo; Park, Jisun; Choi, Dongho

    2017-02-01

    The major problem in producing artificial livers is that primary hepatocytes cannot be cultured for many days. Recently, 3-dimensional (3D) printing technology draws attention and this technology regarded as a useful tool for current cell biology. By using the 3D bio-printing, these problems can be resolved. To generate 3D bio-printed structures (25 mm × 25 mm), cells-alginate constructs were fabricated by 3D bio-printing system. Mouse primary hepatocytes were isolated from the livers of 6-8 weeks old mice by a 2-step collagenase method. Samples of 4 × 10(7) hepatocytes with 80%-90% viability were printed with 3% alginate solution, and cultured with well-defined culture medium for primary hepatocytes. To confirm functional ability of hepatocytes cultured on 3D alginate scaffold, we conducted quantitative real-time polymerase chain reaction and immunofluorescence with hepatic marker genes. Isolated primary hepatocytes were printed with alginate. The 3D printed hepatocytes remained alive for 14 days. Gene expression levels of Albumin, HNF-4α and Foxa3 were gradually increased in the 3D structures. Immunofluorescence analysis showed that the primary hepatocytes produced hepatic-specific proteins over the same period of time. Our research indicates that 3D bio-printing technique can be used for long-term culture of primary hepatocytes. It can therefore be used for drug screening and as a potential method of producing artificial livers.

  12. Three-dimensional (3D) printing of mouse primary hepatocytes to generate 3D hepatic structure

    PubMed Central

    Kim, Yohan; Kang, Kyojin; Jeong, Jaemin; Paik, Seung Sam; Kim, Ji Sook; Park, Su A; Kim, Wan Doo; Park, Jisun

    2017-01-01

    Purpose The major problem in producing artificial livers is that primary hepatocytes cannot be cultured for many days. Recently, 3-dimensional (3D) printing technology draws attention and this technology regarded as a useful tool for current cell biology. By using the 3D bio-printing, these problems can be resolved. Methods To generate 3D bio-printed structures (25 mm × 25 mm), cells-alginate constructs were fabricated by 3D bio-printing system. Mouse primary hepatocytes were isolated from the livers of 6–8 weeks old mice by a 2-step collagenase method. Samples of 4 × 107 hepatocytes with 80%–90% viability were printed with 3% alginate solution, and cultured with well-defined culture medium for primary hepatocytes. To confirm functional ability of hepatocytes cultured on 3D alginate scaffold, we conducted quantitative real-time polymerase chain reaction and immunofluorescence with hepatic marker genes. Results Isolated primary hepatocytes were printed with alginate. The 3D printed hepatocytes remained alive for 14 days. Gene expression levels of Albumin, HNF-4α and Foxa3 were gradually increased in the 3D structures. Immunofluorescence analysis showed that the primary hepatocytes produced hepatic-specific proteins over the same period of time. Conclusion Our research indicates that 3D bio-printing technique can be used for long-term culture of primary hepatocytes. It can therefore be used for drug screening and as a potential method of producing artificial livers. PMID:28203553

  13. Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials.

    PubMed

    Concu, Riccardo; Podda, Gianni; Uriarte, Eugenio; González-Díaz, Humberto

    2009-07-15

    In a significant work, Dobson and Doig (J Mol Biol 2003, 330, 771) illustrated protein prediction as enzymatic or not from spatial structure without resorting to alignments. They used 52 protein features and a nonlinear support vector machine model to classify more than 1000 proteins collected from the PDB with a 77% overall accuracy. The most useful features were: the secondary-structure content, the amino acid frequencies, the number of disulphide bonds, and the largest cleft size. Working on the same dataset used by D&D, in this article we reported a good and simple model, based on the Markov chain models (MCM), to classify protein 3D structures as enzymatic or not, taking into consideration the spatial structure without resorting to alignments. Here we define, for the first time, a general MCM to calculate the electrostatic potential, molecular vibrations, van der Waals (vdw) interactions, and hydrophobic interactions (HINT) and use them in comparative studies of potential fields and/or protein function prediction. The dataset is composed of 1371 proteins divided into 689 enzymes and 682 nonenzymes, all proteins were collected from the PDB. The best model we found was a linear model carried out with the linear discriminant analysis; it was able to classify 74.18% of the proteins using only two electrostatic potentials. In the work described here, we define 3D-HINT potentials (mu(k)) and use them for the first time to derive a classifier for protein enzymes. We analyzed ROC curves, domain of applicability, parametric assumptions, desirability maps, and also tested other nonlinear artificial neural network models which did not improve the linear model. In closing, this MCM allows a fast calculation and comparison of different potentials deriving into accurate protein 3D structure-function relationships, notably simpler than the previous.

  14. Free Tools and Strategies for the Generation of 3D Finite Element Meshes: Modeling of the Cardiac Structures

    PubMed Central

    Pavarino, E.; Neves, L. A.; Machado, J. M.; de Godoy, M. F.; Shiyou, Y.; Momente, J. C.; Zafalon, G. F. D.; Pinto, A. R.; Valêncio, C. R.

    2013-01-01

    The Finite Element Method is a well-known technique, being extensively applied in different areas. Studies using the Finite Element Method (FEM) are targeted to improve cardiac ablation procedures. For such simulations, the finite element meshes should consider the size and histological features of the target structures. However, it is possible to verify that some methods or tools used to generate meshes of human body structures are still limited, due to nondetailed models, nontrivial preprocessing, or mainly limitation in the use condition. In this paper, alternatives are demonstrated to solid modeling and automatic generation of highly refined tetrahedral meshes, with quality compatible with other studies focused on mesh generation. The innovations presented here are strategies to integrate Open Source Software (OSS). The chosen techniques and strategies are presented and discussed, considering cardiac structures as a first application context. PMID:23762031

  15. Strategies to reconstruct 3D Coffea arabica L. plant structure.

    PubMed

    Matsunaga, Fabio Takeshi; Tosti, Jonas Barbosa; Androcioli-Filho, Armando; Brancher, Jacques Duílio; Costes, Evelyne; Rakocevic, Miroslava

    2016-01-01

    Accurate model of structural elements is necessary to model the foliage and fruit distributions in cultivated plants, both of them being key parameters for yield prediction. However, the level of details in architectural data collection could vary, simplifying the data collection when plants get older and because of the high time cost required. In the present study, we aimed at reconstructing and analyzing plant structure, berry distributions and yield in Coffea arabica (Arabica coffee), by using both detailed or partial morphological information and probabilistic functions. Different datasets of coffee plant architectures were available with different levels of detail depending on the tree age. Three scales of decomposition-plant, axes and metamers were used reconstruct the plant architectures. CoffePlant3D, a software which integrates a series of mathematical, computational and statistical methods organized in three newly developed modules, AmostraCafe3D, VirtualCafe3D and Cafe3D, was developed to accurately reconstruct coffee plants in 3D, whatever the level of details available. The number of metamers of the 2nd order axes was shown to be linearly proportional to that of the orthotropic trunk, and the number of berries per metamer was modeled as a Gaussian function within a specific zone along the plagiotropic axes. This ratio of metamer emission rhythm between the orthotropic trunk and plagiotropic axes represents the pillar of botanical events in the C. arabica development and was central in our modeling approach, especially to reconstruct missing data. The methodology proposed for reconstructing coffee plants under the CoffePlant3D was satisfactorily validated across dataset available and could be performed for any other Arabica coffee variety.

  16. Molecular Cloning and 3D Structure Modeling of APEX1, DNA Base Excision Repair Enzyme from the Camel, Camelus dromedarius

    PubMed Central

    Ataya, Farid Shokry; Fouad, Dalia; Malik, Ajamaluddin; Saeed, Hesham Mahmoud

    2012-01-01

    The domesticated one-humped camel, Camelus dromedarius, is one of the most important animals in the Arabian Desert. It is exposed most of its life to both intrinsic and extrinsic genotoxic factors that are known to cause gross DNA alterations in many organisms. Ionic radiation and sunlight are known producers of Reactive Oxygen Species (ROS), one of the causes for DNA lesions. The damaged DNA is repaired by many enzymes, among of them Base Excision Repair enzymes, producing the highly mutagenic apurinic/apyrimidinicsites (AP sites). Therefore, recognition of AP sites is fundamental to cell/organism survival. In the present work, the full coding sequence of a putative cAPEX1 gene was amplified for the first time from C. dromedarius by RT-PCR and cloned (NCBI accession number are HM209828 and ADJ96599 for nucleotides and amino acids, respectively). cDNA sequencing was deduced to be 1041 nucleotides, of which 954 nucleotides encode a protein of 318 amino acids, similar to the coding region of the APEX1 gene and the protein from many other species. The calculated molecular weight and isoelectric point of cAPEX1 using Bioinformatics tools was 35.5 kDa and 8.11, respectively. The relative expressions of cAPEX1 in camel kidney, spleen, lung and testis were examined using qPCR and compared with that of the liver using a 18S ribosomal subunit as endogenous control. The highest level of cAPEX1 transcript was found in the testis; 325% higher than the liver, followed by spleen (87%), kidney (20%) and lung (5%), respectively. The cAPEX1 is 94%–97% similar to their mammalian counterparts. Phylogenetic analysis revealed that cAPEX1 is grouped together with that of S. scrofa. The predicted 3D structure of cAPEX1 has similar folds and topology with the human (hAPEX1). The root-mean-square deviation (rmsd) between cAPEX1 and hAPEX1 was 0.582 and the Q-score was 0.939. PMID:22942721

  17. RNA Structure: Advances and Assessment of 3D Structure Prediction.

    PubMed

    Miao, Zhichao; Westhof, Eric

    2017-03-30

    Biological functions of RNA molecules are dependent upon sustained specific three-dimensional (3D) structures of RNA, with or without the help of proteins. Understanding of RNA structure is frequently based on 2D structures, which describe only the Watson-Crick (WC) base pairs. Here, we hierarchically review the structural elements of RNA and how they contribute to RNA 3D structure. We focus our analysis on the non-WC base pairs and on RNA modules. Several computer programs have now been designed to predict RNA modules. We describe the RNA-Puzzles initiative, which is a community-wide, blind assessment of RNA 3D structure prediction programs to determine the capabilities and bottlenecks of current predictions. The assessment metrics used in RNA-Puzzles are briefly described. The detection of RNA 3D modules from sequence data and their automatic implementation belong to the current challenges in RNA 3D structure prediction. Expected final online publication date for the Annual Review of Biophysics Volume 46 is May 20, 2017. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

  18. A sediment structure model for describing the 3D spatial distribution of soil hydraulic properties of an artificial catchment using pedotransfer functions

    NASA Astrophysics Data System (ADS)

    Maurer, T.; Bartsch, R.; Schneider, A.; Gerke, H. H.

    2012-04-01

    Modelling the spatial heterogeneity of catchments is a prerequisite for the understanding of flow processes and the application of hydrological models. The initial structure represents also the starting point for catchment and ecosystem development. The quality of hydrologic modeling is often limited due to a lack of data or an oversimplification of aquifer properties. Predictions can be significantly improved by using spatial models that reproduce specific structural characteristics. Current geostatistical methods are unable the capture spatially complex conditions, e.g. abrupt changes in structures. More deterministic structure generator approaches are currently been discussed in hydrogeology for exploration. Process-based structure generators deduce structural characteristics e.g. from the known formation processes of the aquifer. The objective was to describe the spatial distribution of soil hydraulic properties in a catchment based on generated 3D sediments distributions. The approach was tested for the artificially constructed "Hühnerwasser" ("Chicken Creek") catchment. The catchment is located in the post-lignite mining area of Welzow-Süd in Lower Lusatia, Brandenburg, Germany. Here, the initial sediment distribution was governed primarily by dumping processes of the large-scale mining technology and the geological conditions at the excavation site. For the initially organic matter-free sandy sediments, the structure model generated the distributions of soil texture and soil bulk density within dumping spoil cones. These were represented by 2D cross sections with compacted central parts and particle-segregated flanks. The 3D geometry of the catchment was generated by sequencing of these basic structural elements along identified stacker trajectories, finally yielding a discretized 3D volume model using the GOCAD software. Based on these data, spatial distributions of hydraulic properties were calculated using well-established pedotransfer functions

  19. AGGRESCAN3D (A3D): server for prediction of aggregation properties of protein structures.

    PubMed

    Zambrano, Rafael; Jamroz, Michal; Szczasiuk, Agata; Pujols, Jordi; Kmiecik, Sebastian; Ventura, Salvador

    2015-07-01

    Protein aggregation underlies an increasing number of disorders and constitutes a major bottleneck in the development of therapeutic proteins. Our present understanding on the molecular determinants of protein aggregation has crystalized in a series of predictive algorithms to identify aggregation-prone sites. A majority of these methods rely only on sequence. Therefore, they find difficulties to predict the aggregation properties of folded globular proteins, where aggregation-prone sites are often not contiguous in sequence or buried inside the native structure. The AGGRESCAN3D (A3D) server overcomes these limitations by taking into account the protein structure and the experimental aggregation propensity scale from the well-established AGGRESCAN method. Using the A3D server, the identified aggregation-prone residues can be virtually mutated to design variants with increased solubility, or to test the impact of pathogenic mutations. Additionally, A3D server enables to take into account the dynamic fluctuations of protein structure in solution, which may influence aggregation propensity. This is possible in A3D Dynamic Mode that exploits the CABS-flex approach for the fast simulations of flexibility of globular proteins. The A3D server can be accessed at http://biocomp.chem.uw.edu.pl/A3D/. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  20. AGGRESCAN3D (A3D): server for prediction of aggregation properties of protein structures

    PubMed Central

    Zambrano, Rafael; Jamroz, Michal; Szczasiuk, Agata; Pujols, Jordi; Kmiecik, Sebastian; Ventura, Salvador

    2015-01-01

    Protein aggregation underlies an increasing number of disorders and constitutes a major bottleneck in the development of therapeutic proteins. Our present understanding on the molecular determinants of protein aggregation has crystalized in a series of predictive algorithms to identify aggregation-prone sites. A majority of these methods rely only on sequence. Therefore, they find difficulties to predict the aggregation properties of folded globular proteins, where aggregation-prone sites are often not contiguous in sequence or buried inside the native structure. The AGGRESCAN3D (A3D) server overcomes these limitations by taking into account the protein structure and the experimental aggregation propensity scale from the well-established AGGRESCAN method. Using the A3D server, the identified aggregation-prone residues can be virtually mutated to design variants with increased solubility, or to test the impact of pathogenic mutations. Additionally, A3D server enables to take into account the dynamic fluctuations of protein structure in solution, which may influence aggregation propensity. This is possible in A3D Dynamic Mode that exploits the CABS-flex approach for the fast simulations of flexibility of globular proteins. The A3D server can be accessed at http://biocomp.chem.uw.edu.pl/A3D/. PMID:25883144

  1. 3D Model of Surfactant Replacement Therapy

    NASA Astrophysics Data System (ADS)

    Grotberg, James; Tai, Cheng-Feng; Filoche, Marcel

    2015-11-01

    Surfactant Replacement Therapy (SRT) involves instillation of a liquid-surfactant mixture directly into the lung airway tree. Though successful in neonatal applications, its use in adults had early success followed by failure. We present the first mathematical model of 3D SRT where a liquid plug propagates through the tree from forced inspiration. In two separate modeling steps, the plug first deposits a coating film on the airway wall which subtracts from its volume, a ``coating cost''. Then the plug splits unevenly at the airway bifurcation due to gravity. The steps are repeated until a plug ruptures or reaches the tree endpoint alveoli/acinus. The model generates 3D images of the resulting acinar distribution and calculates two global indexes, efficiency and homogeneity. Simulating published literature, the earlier successful adult SRT studies show comparatively good index values, while the later failed studies do not. Those unsuccessful studies used smaller dose volumes with higher concentration mixtures, apparently assuming a well mixed compartment. The model shows that adult lungs are not well mixed in SRT due to the coating cost and gravity effects. Returning to the higher dose volume protocols could save many thousands of lives annually in the US. Supported by NIH Grants HL85156, HL84370 and Agence Nationale de la Recherche, ANR no. 2010-BLAN-1119-05.

  2. MOSSFRAC: An anisotropic 3D fracture model

    SciTech Connect

    Moss, W C; Levatin, J L

    2006-08-14

    Despite the intense effort for nearly half a century to construct detailed numerical models of plastic flow and plastic damage accumulation, models for describing fracture, an equally important damage mechanism still cannot describe basic fracture phenomena. Typical fracture models set the stress tensor to zero for tensile fracture and set the deviatoric stress tensor to zero for compressive fracture. One consequence is that the simple case of the tensile fracture of a cylinder under combined compressive radial and tensile axial loads is not modeled correctly. The experimental result is a cylinder that can support compressive radial loads, but no axial load, whereas, the typical numerical result is a cylinder with all stresses equal to zero. This incorrect modeling of fracture locally also has a global effect, because material that is fracturing produces stress release waves, which propagate from the fracture and influence the surrounding material. Consequently, it would be useful to have a model that can describe the stress relief and the resulting anisotropy due to fracture. MOSSFRAC is a material model that simulates three-dimensional tensile and shear fracture in initially isotropic elastic-plastic materials, although its framework is also amenable to initially anisotropic materials. It differs from other models by accounting for the effects of cracks on the constitutive response of the material, so that the previously described experiment, as well as complicated fracture scenarios are simulated more accurately. The model is implemented currently in the LLNL hydrocodes DYNA3D, PARADYN, and ALE3D. The purpose of this technical note is to present a complete qualitative description of the model and quantitative descriptions of salient features.

  3. Gravity Survey at the Ceboruco Volcano Area (Nayarit, Mexico): a 3-D Model of the Subsurface Structure

    NASA Astrophysics Data System (ADS)

    Fernandez-Cordoba, Jhonattan; Zamora-Camacho, Araceli; Espindola, Juan Manuel

    2017-07-01

    Ceboruco volcano (-104°30', 21°7', 2150 m asl) is located in the western portion of the trans-Mexican volcanic belt and NW extreme of the Tepic-Zacoalco rift zone, a structure composed of a series of NNW-trending en echelon fault-bounded basins constituting the NE boundary between the north-American plate and the Jalisco block (JB). Ceboruco experimented a Plinian eruption about 1000 years ago and several more of different styles afterward; the last one in 1870 CE. This volcano poses a significant risk because of the relatively large population in its surroundings. Ceboruco has been studied by mostly from the point of view of petrology, geochemistry, and physical volcanology; however, no geophysical studies about its internal structure have been published. In this paper, we present the results of a gravimetric survey carried out in its surroundings and a model of the internal structure obtained from inversion of the data. The Ceboruco area is characterized by a negative Bouguer anomaly spanning the volcanic structure. The probable causative body modeled with the data of the survey is located about 1 km below mean sea level and has a volume of 163 km3. We propose that this body is the magma chamber from where the products of its eruptions in the last 1000 years ensued.

  4. 3D Nanoporous Anodic Alumina Structures for Sustained Drug Release.

    PubMed

    Porta-I-Batalla, Maria; Xifré-Pérez, Elisabet; Eckstein, Chris; Ferré-Borrull, Josep; Marsal, Lluis F

    2017-08-21

    The use of nanoporous anodic alumina (NAA) for the development of drug delivery systems has gained much attention in recent years. The release of drugs loaded inside NAA pores is complex and depends on the morphology of the pores. In this study, NAA, with different three-dimensional (3D) pore structures (cylindrical pores with several pore diameters, multilayered nanofunnels, and multilayered inverted funnels) were fabricated, and their respective drug delivery rates were studied and modeled using doxorubicin as a model drug. The obtained results reveal optimal modeling of all 3D pore structures, differentiating two drug release stages. Thus, an initial short-term and a sustained long-term release were successfully modeled by the Higuchi and the Korsmeyer-Peppas equations, respectively. This study demonstrates the influence of pore geometries on drug release rates, and further presents a sustained long-term drug release that exceeds 60 days without an undesired initial burst.

  5. 3D Nanoporous Anodic Alumina Structures for Sustained Drug Release

    PubMed Central

    Xifré-Pérez, Elisabet; Eckstein, Chris; Ferré-Borrull, Josep

    2017-01-01

    The use of nanoporous anodic alumina (NAA) for the development of drug delivery systems has gained much attention in recent years. The release of drugs loaded inside NAA pores is complex and depends on the morphology of the pores. In this study, NAA, with different three-dimensional (3D) pore structures (cylindrical pores with several pore diameters, multilayered nanofunnels, and multilayered inverted funnels) were fabricated, and their respective drug delivery rates were studied and modeled using doxorubicin as a model drug. The obtained results reveal optimal modeling of all 3D pore structures, differentiating two drug release stages. Thus, an initial short-term and a sustained long-term release were successfully modeled by the Higuchi and the Korsmeyer–Peppas equations, respectively. This study demonstrates the influence of pore geometries on drug release rates, and further presents a sustained long-term drug release that exceeds 60 days without an undesired initial burst. PMID:28825654

  6. 3D Printed Molecules and Extended Solid Models for Teaching Symmetry and Point Groups

    ERIC Educational Resources Information Center

    Scalfani, Vincent F.; Vaid, Thomas P.

    2014-01-01

    Tangible models help students and researchers visualize chemical structures in three dimensions (3D). 3D printing offers a unique and straightforward approach to fabricate plastic 3D models of molecules and extended solids. In this article, we prepared a series of digital 3D design files of molecular structures that will be useful for teaching…

  7. 3D Printed Molecules and Extended Solid Models for Teaching Symmetry and Point Groups

    ERIC Educational Resources Information Center

    Scalfani, Vincent F.; Vaid, Thomas P.

    2014-01-01

    Tangible models help students and researchers visualize chemical structures in three dimensions (3D). 3D printing offers a unique and straightforward approach to fabricate plastic 3D models of molecules and extended solids. In this article, we prepared a series of digital 3D design files of molecular structures that will be useful for teaching…

  8. 3D Stratigraphic Modeling of Central Aachen

    NASA Astrophysics Data System (ADS)

    Dong, M.; Neukum, C.; Azzam, R.; Hu, H.

    2010-05-01

    Since 1980s, advanced computer hardware and software technologies, as well as multidisciplinary research have provided possibilities to develop advanced three dimensional (3D) simulation software for geosciences application. Some countries, such as USA1) and Canada2) 3), have built up regional 3D geological models based on archival geological data. Such models have played huge roles in engineering geology2), hydrogeology2) 3), geothermal industry1) and so on. In cooperating with the Municipality of Aachen, the Department of Engineering Geology of RWTH Aachen University have built up a computer-based 3D stratigraphic model of 50 meter' depth for the center of Aachen, which is a 5 km by 7 km geologically complex area. The uncorrelated data from multi-resources, discontinuous nature and unconformable connection of the units are main challenges for geological modeling in this area. The reliability of 3D geological models largely depends on the quality and quantity of data. Existing 1D and 2D geological data were collected, including 1) approximately 6970 borehole data of different depth compiled in Microsoft Access database and MapInfo database; 2) a Digital Elevation Model (DEM); 3) geological cross sections; and 4) stratigraphic maps in 1m, 2m and 5m depth. Since acquired data are of variable origins, they were managed step by step. The main processes are described below: 1) Typing errors of borehole data were identified and the corrected data were exported to Variowin2.2 to distinguish duplicate points; 2) The surface elevation of borehole data was compared to the DEM, and differences larger than 3m were eliminated. Moreover, where elevation data missed, it was read from the DEM; 3) Considerable data were collected from municipal constructions, such as residential buildings, factories, and roads. Therefore, many boreholes are spatially clustered, and only one or two representative points were picked out in such areas; After above procedures, 5839 boreholes with -x

  9. Preliminary 3D seismic velocity model for the crustal structure of the southern part of the Korean Peninsula inferred from ambient noise tomography and waveform modeling

    NASA Astrophysics Data System (ADS)

    Rhie, J.; Kim, S.; Lee, S.

    2012-12-01

    We construct a preliminary 3D seismic velocity model for the crust beneath the southern part of the Korean Peninsula. Broadband waveforms obtained from seismic network in and around the study area are used. First, a quasi-3D S-wave model is estimated from Rayleigh wave tomography using ambient seismic noise. During the depth-inversion of dispersion curve for each inversion node, a Bayesian approach is used to introduce sharp boundaries and to provide a statistical assessment of inverted 1D Vsv models. Crustal thickness and average Vp/Vs ratio are constrained from the result of previous receiver function (RF) study. Then, Love wave dispersions are inverted for 1D Vsh models by allowing small velocity perturbations with respect to the previously defined 1D Vsv-wave models. Lastly, a series of forward 3D waveform modeling are performed based on the anisotropic S-wave model. The starting P-wave velocity model is determined by using Vp/Vs ratio from the RF study and an average model between Vsv and Vsh models. Values of Vp/Vs ratio, Vsv, Vsh, and crustal thickness are systematically varied during the forward modeling to fit observed three-component broadband (~0.05-0.3 Hz) waveforms. By doing this, we develop a preliminary 3D velocity model for the southern Korean Peninsula. Our model is a starting model of the realistic 3D model, which takes into account more data such as surface geological feature, high-frequency body wave travel times, and gravity. The final model will be used to predict strong g round motion of potential large scenario earthquakes after correcting site effects.

  10. Instability and Wave Propagation in Structured 3D Composites

    NASA Astrophysics Data System (ADS)

    Kaynia, Narges; Fang, Nicholas X.; Boyce, Mary C.

    2014-03-01

    Many structured composites found in nature possess undulating and wrinkled interfacial layers that regulate mechanical, chemical, acoustic, adhesive, thermal, electrical and optical functions of the material. This research focused on the complex instability and wrinkling pattern arising in 3D structured composites and the effect of the buckling pattern on the overall structural response. The 3D structured composites consisted of stiffer plates supported by soft matrix on both sides. Compression beyond the critical strain led to complex buckling patterns in the initially straight plates. The motivation of our work is to elaborate the formation of a system of prescribed periodic scatterers (metamaterials) due to buckling, and their effect to interfere wave propagation through the metamaterial structures. Such metamaterials made from elastomers enable large reversible deformation and, as a result, significant changes of the wave propagation properties. We developed analytical and finite element models to capture various aspects of the instability mechanism. Mechanical experiments were designed to further explore the modeling results. The ability to actively alter the 3D composite structure can enable on-demand tunability of many different functions, such as active control of wave propagation to create band-gaps and waveguides.

  11. 3D-model: Earth's seasons

    NASA Astrophysics Data System (ADS)

    Meirlaen, Koen

    2017-04-01

    A lot of subjects in geography and geology are linked to the seasons of the earth. Most of the students think that the earth's seasons are caused by the differences in the distance from the sun throughout the year. So as a teacher I tried year after year to explain the motion of the earth around the sun. Even when I used animations/movies/… it still seemed difficult for the students to understand the 3D-situation. Most of the animations only show the start of every season but it's important to demonstrate to the students the motion of the earth during a year so they can see that the tilt of our planet causes the seasons. The earth's axis is tilted by 23.4 degrees to the plane in which it travels around the sun, the ecliptic. So I started to work on a 3D-model on a scale to use in a classroom. It measures approximately 2m by 1m. You can buy all the materials in DIY-shop for less than € 100: wooden plank, lamp, styrofoam spheres (= earth), … I have been using the model for over 4 years now and it's very nice to work with. You can involve the students more and let them investigate for themselves what causes the seasons. The model demonstrates the start of every season, why it is dark for several months in several places on Earth. They can draw the positions of the Tropic of Cancer, Tropic of Capricorn, Arctic Circle and Antarctic Circle on the styrofoam spheres. Also the difference between day and night is well shown on the globes. A lot of subjects in geography and geology are linked to the seasons of the earth: the changes in weather, ocean currents, winds, tropical storms, vegetation, fauna and flora, hours of daylight, … even economy, migration and social health. This way the model can be used in many lessons during the year. The poster session will demonstrate how you can make the 3D-model, some exercises, …

  12. Improving 3d Spatial Queries Search: Newfangled Technique of Space Filling Curves in 3d City Modeling

    NASA Astrophysics Data System (ADS)

    Uznir, U.; Anton, F.; Suhaibah, A.; Rahman, A. A.; Mioc, D.

    2013-09-01

    The advantages of three dimensional (3D) city models can be seen in various applications including photogrammetry, urban and regional planning, computer games, etc.. They expand the visualization and analysis capabilities of Geographic Information Systems on cities, and they can be developed using web standards. However, these 3D city models consume much more storage compared to two dimensional (2D) spatial data. They involve extra geometrical and topological information together with semantic data. Without a proper spatial data clustering method and its corresponding spatial data access method, retrieving portions of and especially searching these 3D city models, will not be done optimally. Even though current developments are based on an open data model allotted by the Open Geospatial Consortium (OGC) called CityGML, its XML-based structure makes it challenging to cluster the 3D urban objects. In this research, we propose an opponent data constellation technique of space-filling curves (3D Hilbert curves) for 3D city model data representation. Unlike previous methods, that try to project 3D or n-dimensional data down to 2D or 3D using Principal Component Analysis (PCA) or Hilbert mappings, in this research, we extend the Hilbert space-filling curve to one higher dimension for 3D city model data implementations. The query performance was tested using a CityGML dataset of 1,000 building blocks and the results are presented in this paper. The advantages of implementing space-filling curves in 3D city modeling will improve data retrieval time by means of optimized 3D adjacency, nearest neighbor information and 3D indexing. The Hilbert mapping, which maps a subinterval of the [0, 1] interval to the corresponding portion of the d-dimensional Hilbert's curve, preserves the Lebesgue measure and is Lipschitz continuous. Depending on the applications, several alternatives are possible in order to cluster spatial data together in the third dimension compared to its

  13. Structured Light-Based 3D Reconstruction System for Plants.

    PubMed

    Nguyen, Thuy Tuong; Slaughter, David C; Max, Nelson; Maloof, Julin N; Sinha, Neelima

    2015-07-29

    Camera-based 3D reconstruction of physical objects is one of the most popular computer vision trends in recent years. Many systems have been built to model different real-world subjects, but there is lack of a completely robust system for plants. This paper presents a full 3D reconstruction system that incorporates both hardware structures (including the proposed structured light system to enhance textures on object surfaces) and software algorithms (including the proposed 3D point cloud registration and plant feature measurement). This paper demonstrates the ability to produce 3D models of whole plants created from multiple pairs of stereo images taken at different viewing angles, without the need to destructively cut away any parts of a plant. The ability to accurately predict phenotyping features, such as the number of leaves, plant height, leaf size and internode distances, is also demonstrated. Experimental results show that, for plants having a range of leaf sizes and a distance between leaves appropriate for the hardware design, the algorithms successfully predict phenotyping features in the target crops, with a recall of 0.97 and a precision of 0.89 for leaf detection and less than a 13-mm error for plant size, leaf size and internode distance.

  14. Structured Light-Based 3D Reconstruction System for Plants

    PubMed Central

    Nguyen, Thuy Tuong; Slaughter, David C.; Max, Nelson; Maloof, Julin N.; Sinha, Neelima

    2015-01-01

    Camera-based 3D reconstruction of physical objects is one of the most popular computer vision trends in recent years. Many systems have been built to model different real-world subjects, but there is lack of a completely robust system for plants.This paper presents a full 3D reconstruction system that incorporates both hardware structures (including the proposed structured light system to enhance textures on object surfaces) and software algorithms (including the proposed 3D point cloud registration and plant feature measurement). This paper demonstrates the ability to produce 3D models of whole plants created from multiple pairs of stereo images taken at different viewing angles, without the need to destructively cut away any parts of a plant. The ability to accurately predict phenotyping features, such as the number of leaves, plant height, leaf size and internode distances, is also demonstrated. Experimental results show that, for plants having a range of leaf sizes and a distance between leaves appropriate for the hardware design, the algorithms successfully predict phenotyping features in the target crops, with a recall of 0.97 and a precision of 0.89 for leaf detection and less than a 13-mm error for plant size, leaf size and internode distance. PMID:26230701

  15. Thermal structure and basal sliding parametrisation at Pine Island Glacier - a 3-D full-Stokes model study

    NASA Astrophysics Data System (ADS)

    Wilkens, N.; Behrens, J.; Kleiner, T.; Rippin, D.; Rückamp, M.; Humbert, A.

    2015-04-01

    Pine Island Glacier is one of the fastest changing glaciers of the Antarctic Ice Sheet and therefore of scientific interest. The glacier holds enough ice to raise the global sea level significantly (~ 0.5 m) when fully melted. The question addressed by numerous modelling studies of the glacier focuses on whether the observed changes are a start of an uncontrolled and accelerating retreat. The movement of the glacier is, in the fast-flowing areas, dominated by basal motion. In modelling studies the parametrisation of the basal motion is therefore crucial. Inversion methods are commonly applied to reproduce the complex surface flow structure of Pine Island Glacier by using information of the observed surface velocity field to constrain, among other things, basal sliding. We introduce two different approaches of combining a physical parameter, the basal roughness, with basal sliding parametrisations. This way basal sliding is again connected closer to its original formulation. We show that the basal roughness is an important and helpful parameter to consider and that many features of the flow structure can be reproduced with these approaches.

  16. Shape: A 3D Modeling Tool for Astrophysics.

    PubMed

    Steffen, Wolfgang; Koning, Nicholas; Wenger, Stephan; Morisset, Christophe; Magnor, Marcus

    2011-04-01

    We present a flexible interactive 3D morpho-kinematical modeling application for astrophysics. Compared to other systems, our application reduces the restrictions on the physical assumptions, data type, and amount that is required for a reconstruction of an object's morphology. It is one of the first publicly available tools to apply interactive graphics to astrophysical modeling. The tool allows astrophysicists to provide a priori knowledge about the object by interactively defining 3D structural elements. By direct comparison of model prediction with observational data, model parameters can then be automatically optimized to fit the observation. The tool has already been successfully used in a number of astrophysical research projects.

  17. Stochastic inverse modelling of hydraulic conductivity fields taking into account independent stochastic structures: A 3D case study

    NASA Astrophysics Data System (ADS)

    Llopis-Albert, C.; Capilla, J. E.

    2010-09-01

    SummaryMajor factors affecting groundwater flow through fractured rocks include the geometry of each fracture, its properties and the fracture-network connectivity together with the porosity and conductivity of the rock matrix. When modelling fractured rocks this is translated into attaining a characterization of the hydraulic conductivity ( K) as adequately as possible, despite its high heterogeneity. This links with the main goal of this paper, which is to present an improvement of a stochastic inverse model, named as Gradual Conditioning (GC) method, to better characterise K in a fractured rock medium by considering different K stochastic structures, belonging to independent K statistical populations (SP) of fracture families and the rock matrix, each one with its own statistical properties. The new methodology is carried out by applying independent deformations to each SP during the conditioning process for constraining stochastic simulations to data. This allows that the statistical properties of each SPs tend to be preserved during the iterative optimization process. It is worthwhile mentioning that so far, no other stochastic inverse modelling technique, with the whole capabilities implemented in the GC method, is able to work with a domain covered by several different stochastic structures taking into account the independence of different populations. The GC method is based on a procedure that gradually changes an initial K field, which is conditioned only to K data, to approximate the reproduction of other types of information, i.e., piezometric head and solute concentration data. The approach is applied to the Äspö Hard Rock Laboratory (HRL) in Sweden, where, since the middle nineties, many experiments have been carried out to increase confidence in alternative radionuclide transport modelling approaches. Because the description of fracture locations and the distribution of hydrodynamic parameters within them are not accurate enough, we address the

  18. Improving Semantic Updating Method on 3d City Models Using Hybrid Semantic-Geometric 3d Segmentation Technique

    NASA Astrophysics Data System (ADS)

    Sharkawi, K.-H.; Abdul-Rahman, A.

    2013-09-01

    Cities and urban areas entities such as building structures are becoming more complex as the modern human civilizations continue to evolve. The ability to plan and manage every territory especially the urban areas is very important to every government in the world. Planning and managing cities and urban areas based on printed maps and 2D data are getting insufficient and inefficient to cope with the complexity of the new developments in big cities. The emergence of 3D city models have boosted the efficiency in analysing and managing urban areas as the 3D data are proven to represent the real world object more accurately. It has since been adopted as the new trend in buildings and urban management and planning applications. Nowadays, many countries around the world have been generating virtual 3D representation of their major cities. The growing interest in improving the usability of 3D city models has resulted in the development of various tools for analysis based on the 3D city models. Today, 3D city models are generated for various purposes such as for tourism, location-based services, disaster management and urban planning. Meanwhile, modelling 3D objects are getting easier with the emergence of the user-friendly tools for 3D modelling available in the market. Generating 3D buildings with high accuracy also has become easier with the availability of airborne Lidar and terrestrial laser scanning equipments. The availability and accessibility to this technology makes it more sensible to analyse buildings in urban areas using 3D data as it accurately represent the real world objects. The Open Geospatial Consortium (OGC) has accepted CityGML specifications as one of the international standards for representing and exchanging spatial data, making it easier to visualize, store and manage 3D city models data efficiently. CityGML able to represents the semantics, geometry, topology and appearance of 3D city models in five well-defined Level-of-Details (LoD), namely LoD0

  19. SB3D User Manual, Santa Barbara 3D Radiative Transfer Model

    SciTech Connect

    O'Hirok, William

    1999-01-01

    SB3D is a three-dimensional atmospheric and oceanic radiative transfer model for the Solar spectrum. The microphysics employed in the model are the same as used in the model SBDART. It is assumed that the user of SB3D is familiar with SBDART and IDL. SB3D differs from SBDART in that computations are conducted on media in three-dimensions rather than a single column (i.e. plane-parallel), and a stochastic method (Monte Carlo) is employed instead of a numerical approach (Discrete Ordinates) for estimating a solution to the radiative transfer equation. Because of these two differences between SB3D and SBDART, the input and running of SB3D is more unwieldy and requires compromises between model performance and computational expense. Hence, there is no one correct method for running the model and the user must develop a sense to the proper input and configuration of the model.

  20. Impact of soil structure heterogeneity on the degradation of organic pollutants at the centimeter scale : 3D Modeling using graph based method

    NASA Astrophysics Data System (ADS)

    Sinclair Yemini, Francis; Chenu, Claire; Monga, Olivier; Vieuble Gonond, Laure; Juarez, Sabrina; Pihneiro, Marc; otten, Wilfred; Garnier, Patricia

    2014-05-01

    Contaminant degradation by microorganisms is very variable in soils because of the very heterogeneous spatial relationship of contaminant/degraders. Repacked Soil columns were carried out to study the degradation of 2,4D pesticide labelled with C14 for different scenarios of microorganisms and pesticide initial location. Measurements of global C14-CO2 emission and C14 distribution in the soil column showed that the initial location play a crucial rule on the dissipation of the pollutant. Experiments were simulated using a 3D model able to model microbial degradation and substrate diffusion between aggregates by considering explicitly the 3D structure of soil from CT images. The initial version of the model (Monga et al., 2008) was improved in order to simulate diffusion in samples of large size. Partial differential equations were implemented using freefem++ solver. The model simulates properly the dynamics of 2,4D in the column for the different initial situations. CT images of the same soil but using undisturbed structure instead of repacked aggregates were also carried out. Significant differences of the simulated results were observed between the repacked and the undisturbed soil. The conclusion of our work is that the heterogeneity of the soil structure and location of pollutants and decomposers has a very strong influence on the dissipation of pollutants.

  1. Coronal roots of solar wind streams: 3-D MHD modeling

    NASA Technical Reports Server (NTRS)

    Pisanko, Yu. V.

    1995-01-01

    Weak (discontinuous) solutions of the 3-D MHD equations look like a promising tool to model the transonic solar wind with structural elements: current sheets, coronal plumes etc. Using the observational information about various coronal emissions one can include these structural elements into the 3-D MHD solar wind model by embedding the discontinuities of given type. Such 3-D MHD structured solar wind is calculated self-consistently: variants are examined via numerical experiments. In particular, the behavior of coronal plumes in the transonic solar wind flow, is modeled. The input information for numerical modeling (for example, the magnetic field map at the very base of the solar corona) can be adjusted so that fast stream arises over the center of the coronal hole, over the coronal hole boundaries and, even, over the region with closed magnetic topology. 3-D MHD equations have the analytical solution which can serve as a model of supersonic trans-alfvenic solar wind in the (5-20) solar radii heliocentric distance interval. The transverse, nonradial total (gas + magnetic field) pressure balance in the flow is the corner-stone of this solution. The solution describes the filamentation (ray-like structure of the solar corona) and streaming (formation of high-speed streams with velocities up to 800 km/sec) as a consequence of the magnetic field spatial inhomogeneous structure and trans-alfvenic character of the flow. The magnetic field works in the model as a 'controller' for the solar wind streaming and filamentation.

  2. Numerical integration of structural elements in NIKE3D and DYNA3D

    NASA Astrophysics Data System (ADS)

    Maker, B. N.; Whirley, R. G.; Engelmann, B. E.

    1992-08-01

    The beam and shell elements found in many linear elastic finite element codes accept integrated cross sectional properties as input, and produce solutions using classical beam and shell theory. These theories are built upon the equation of resultant forces and moments with integrals of assumed stress distributions over the cross section. In contrast, the structural elements in NIKE3D and DYNA3D are formulated to represent nonlinear geometric and material behavior. Thus stress distributions may not necessarily be representable by simple functions of cross section variables. In NIKE3D and DYNA3D, the Hughes-Liu beam element and all shell elements accommodate these more general stress distributions by computing stresses at various points in the cross section. The integration of stresses within each element is then performed numerically, using a variety of methods. This report describes these numerical integration procedures in detail, and highlights their application to engineering problems. Several other features of the structural elements are also described, including force and moment resultants, user-defined reference surfaces, and user-defined integration rules. Finally, the shear correction factor is described in a section which relates results from NIKE3D and DYNA3D to those obtained from classical beam theory.

  3. The 3D lightweight structural characteristics of the beetle forewing.

    PubMed

    Chen, Jinxiang; Tuo, Wanyong; Guo, Zhensheng; Yan, Lili

    2017-02-01

    The present paper renewedly expounds upon the characteristics of the 3D lightweight structure of beetle forewings and notes that two biomimetic structures (models) that have appeared in recent years do not comply with these characteristics based on a comparison of the structures of the biological prototypes. The first model features transverse tubules based on observations of circular holes in cross-sectional figures of the Cybister forewing. The second is a biomimetic spherical cavity model with hollow trabeculae that reportedly exhibits superior mechanical properties because its structures are most similar to the biological prototype. Finally, a false biomimetic proposition that the mechanical properties of biomimetic structures with "fiber winding" patterns are superior to those of structures constructed of pure "epoxy" is also noted. Hopefully, the present study can serve to improve the state of research on biomimetic applications of beetle forewing structures.

  4. Laser processing of thin-film multilayer structures: comparison between a 3D thermal model and experimental results.

    PubMed

    Naghshine, Babak B; Kiani, Amirkianoosh

    2017-01-01

    In this research, a numerical model is introduced for simulation of laser processing of thin film multilayer structures, to predict the temperature and ablated area for a set of laser parameters including average power and repetition rate. Different thin-films on Si substrate were processed by nanosecond Nd:YAG laser pulses and the experimental and numerical results were compared to each other. The results show that applying a thin film on the surface can completely change the temperature field and vary the shape of the heat affected zone. The findings of this paper can have many potential applications including patterning the cell growth for biomedical applications and controlling the grain size in fabrication of polycrystalline silicon (poly-Si) thin-film transistors (TFTs).

  5. Quasi-3D Algorithm in Multi-scale Modeling Framework

    NASA Astrophysics Data System (ADS)

    Jung, J.; Arakawa, A.

    2008-12-01

    As discussed in the companion paper by Arakawa and Jung, the Quasi-3D (Q3D) Multi-scale Modeling Framework (MMF) is a 4D estimation/prediction framework that combines a GCM with a 3D anelastic vector vorticity equation model (VVM) applied to a Q3D network of horizontal grid points. This paper presents an outline of the recently revised Q3D algorithm and a highlight of the results obtained by application of the algorithm to an idealized model setting. The Q3D network of grid points consists of two sets of grid-point arrays perpendicular to each other. For a scalar variable, for example, each set consists of three parallel rows of grid points. Principal and supplementary predictions are made on the central and the two adjacent rows, respectively. The supplementary prediction is to allow the principal prediction be three-dimensional at least to the second-order accuracy. To accommodate a higher-order accuracy and to make the supplementary predictions formally three-dimensional, a few rows of ghost points are added at each side of the array. Values at these ghost points are diagnostically determined by a combination of statistical estimation and extrapolation. The basic structure of the estimation algorithm is determined in view of the global stability of Q3D advection. The algorithm is calibrated using the statistics of past data at and near the intersections of the two sets of grid- point arrays. Since the CRM in the Q3D MMF extends beyond individual GCM boxes, the CRM can be a GCM by itself. However, it is better to couple the CRM with the GCM because (1) the CRM is a Q3D CRM based on a highly anisotropic network of grid points and (2) coupling with a GCM makes it more straightforward to inherit our experience with the conventional GCMs. In the coupled system we have selected, prediction of thermdynamic variables is almost entirely done by the Q3D CRM with no direct forcing by the GCM. The coupling of the dynamics between the two components is through mutual

  6. Beyond Textbook Illustrations: Hand-Held Models of Ordered DNA and Protein Structures as 3D Supplements to Enhance Student Learning of Helical Biopolymers

    ERIC Educational Resources Information Center

    Jittivadhna, Karnyupha; Ruenwongsa, Pintip; Panijpan, Bhinyo

    2010-01-01

    Textbook illustrations of 3D biopolymers on printed paper, regardless of how detailed and colorful, suffer from its two-dimensionality. For beginners, computer screen display of skeletal models of biopolymers and their animation usually does not provide the at-a-glance 3D perception and details, which can be done by good hand-held models. Here, we…

  7. Beyond Textbook Illustrations: Hand-Held Models of Ordered DNA and Protein Structures as 3D Supplements to Enhance Student Learning of Helical Biopolymers

    ERIC Educational Resources Information Center

    Jittivadhna, Karnyupha; Ruenwongsa, Pintip; Panijpan, Bhinyo

    2010-01-01

    Textbook illustrations of 3D biopolymers on printed paper, regardless of how detailed and colorful, suffer from its two-dimensionality. For beginners, computer screen display of skeletal models of biopolymers and their animation usually does not provide the at-a-glance 3D perception and details, which can be done by good hand-held models. Here, we…

  8. 3D Printing of Biomolecular Models for Research and Pedagogy

    PubMed Central

    Da Veiga Beltrame, Eduardo; Tyrwhitt-Drake, James; Roy, Ian; Shalaby, Raed; Suckale, Jakob; Pomeranz Krummel, Daniel

    2017-01-01

    The construction of physical three-dimensional (3D) models of biomolecules can uniquely contribute to the study of the structure-function relationship. 3D structures are most often perceived using the two-dimensional and exclusively visual medium of the computer screen. Converting digital 3D molecular data into real objects enables information to be perceived through an expanded range of human senses, including direct stereoscopic vision, touch, and interaction. Such tangible models facilitate new insights, enable hypothesis testing, and serve as psychological or sensory anchors for conceptual information about the functions of biomolecules. Recent advances in consumer 3D printing technology enable, for the first time, the cost-effective fabrication of high-quality and scientifically accurate models of biomolecules in a variety of molecular representations. However, the optimization of the virtual model and its printing parameters is difficult and time consuming without detailed guidance. Here, we provide a guide on the digital design and physical fabrication of biomolecule models for research and pedagogy using open source or low-cost software and low-cost 3D printers that use fused filament fabrication technology. PMID:28362403

  9. 3D Printing of Biomolecular Models for Research and Pedagogy.

    PubMed

    Da Veiga Beltrame, Eduardo; Tyrwhitt-Drake, James; Roy, Ian; Shalaby, Raed; Suckale, Jakob; Pomeranz Krummel, Daniel

    2017-03-13

    The construction of physical three-dimensional (3D) models of biomolecules can uniquely contribute to the study of the structure-function relationship. 3D structures are most often perceived using the two-dimensional and exclusively visual medium of the computer screen. Converting digital 3D molecular data into real objects enables information to be perceived through an expanded range of human senses, including direct stereoscopic vision, touch, and interaction. Such tangible models facilitate new insights, enable hypothesis testing, and serve as psychological or sensory anchors for conceptual information about the functions of biomolecules. Recent advances in consumer 3D printing technology enable, for the first time, the cost-effective fabrication of high-quality and scientifically accurate models of biomolecules in a variety of molecular representations. However, the optimization of the virtual model and its printing parameters is difficult and time consuming without detailed guidance. Here, we provide a guide on the digital design and physical fabrication of biomolecule models for research and pedagogy using open source or low-cost software and low-cost 3D printers that use fused filament fabrication technology.

  10. STELLOPT Modeling of the 3D Diagnostic Response in ITER

    SciTech Connect

    Lazerson, Samuel A

    2013-05-07

    The ITER three dimensional diagnostic response to an n=3 resonant magnetic perturbation is modeled using the STELLOPT code. The in-vessel coils apply a resonant magnetic perturbation (RMP) fi eld which generates a 4 cm edge displacement from axisymmetry as modeled by the VMEC 3D equilibrium code. Forward modeling of flux loop and magnetic probe response with the DIAGNO code indicates up to 20 % changes in measured plasma signals. Simulated LIDAR measurements of electron temperature indicate 2 cm shifts on the low field side of the plasma. This suggests that the ITER diagnostic will be able to diagnose the 3D structure of the equilibria.

  11. Non-linear dynamic analyses of 3D masonry structures by means of a homogenized rigid body and spring model (HRBSM)

    NASA Astrophysics Data System (ADS)

    Bertolesi, Elisa; Milani, Gabriele; Casolo, Siro

    2016-12-01

    A simple homogenized rigid body and spring model (HRBSM) is presented and applied for the non-linear dynamic analysis of 3D masonry structures. The approach, previously developed by the authors for the modeling of in-plane loaded walls is herein extended to real 3D buildings subjected to in- and out-of-plane deformation modes. The elementary cell is discretized by means of three-noded plane stress elements and non-linear interfaces. At a structural level, the non-linear analyses are performed replacing the homogenized orthotropic continuum with a rigid element and non-linear spring assemblage (RBSM) by means of which both in and out of plane mechanisms are allowed. All the simulations here presented are performed using the commercial software Abaqus. In order to validate the proposed model for the analyses of full scale structures subjected to seismic actions, two different examples are critically discussed, namely a church façade and an in-scale masonry building, both subjected to dynamic excitation. The results obtained are compared with experimental or numerical results available in literature.

  12. 3D microstructure modeling of compressed fiber-based materials

    NASA Astrophysics Data System (ADS)

    Gaiselmann, Gerd; Tötzke, Christian; Manke, Ingo; Lehnert, Werner; Schmidt, Volker

    2014-07-01

    A novel parametrized model that describes the 3D microstructure of compressed fiber-based materials is introduced. It allows to virtually generate the microstructure of realistically compressed gas-diffusion layers (GDL). Given the input of a 3D microstructure of some fiber-based material, the model compresses the system of fibers in a uniaxial direction for arbitrary compression rates. The basic idea is to translate the fibers in the direction of compression according to a vector field which depends on the rate of compression and on the locations of fibers within the material. In order to apply the model to experimental 3D image data of fiber-based materials given for several compression states, an optimal vector field is estimated by simulated annealing. The model is applied to 3D image data of non-woven GDL in PEMFC gained by synchrotron tomography for different compression rates. The compression model is validated by comparing structural characteristics computed for experimentally compressed and virtually compressed microstructures, where two kinds of compression - using a flat stamp and a stamp with a flow-field profile - are applied. For both stamps types, a good agreement is found. Furthermore, the compression model is combined with a stochastic 3D microstructure model for uncompressed fiber-based materials. This allows to efficiently generate compressed fiber-based microstructures in arbitrary volumes.

  13. 3D visualization of middle ear structures

    NASA Astrophysics Data System (ADS)

    Vogel, Uwe; Schmitt, Thomas

    1998-06-01

    The achievement of volume geometry data from middle ear structures and surrounding components performs a necessary supposition for the finite element simulation of the vibrational and transfer characteristics of the ossicular chain. So far those models base on generalized figures and size data from anatomy textbooks or particular manual and one- or two-dimensional distance measurements of single ossicles, mostly obtained by light microscopy, respectively. Therefore the goal of this study is to create a procedure for complete three-dimensional imaging of real middle ear structures (tympanic membrane, ossicles, ligaments) in vitro or even in vivo. The main problems are their microscopic size with relevant structures from 10 micrometer to 5 mm, representing various tissue properties (bone, soft tissue). Additionally, these structures are surrounded by the temporal bone, the most solid bone of the human body. Generally there exist several established diagnostic tools for medical imaging that could be used for geometry data acquisition, e.g., X-ray computed tomography and magnetic resonance imaging. Basically they image different tissue parameters, either bony structures (ossicles), or soft tissue (tympanic membrane, ligaments). But considering this application those standard techniques allow low spatial resolution only, usually in the 0.5 - 1mm range, at least in one spatial direction. Thus particular structures of the middle ear region could even be missed completely because of their spatial location. In vitro there is a way out by collecting three complete data sets, each distinguished by 90 degree rotation of a cube-shaped temporal bone specimen. That allows high-resolution imaging in three orthogonal planes, which essentially supports the three-dimensional interpolation of the unknown elements, starting from the regularly set elements of the cubic grid with an edge extension given by the original two-dimensional matrix. A different approach represents the

  14. 3-D models and structural analysis of rock avalanches: the study of the deformation process to better understand the propagation mechanism

    NASA Astrophysics Data System (ADS)

    Longchamp, Céline; Abellan, Antonio; Jaboyedoff, Michel; Manzella, Irene

    2016-09-01

    Rock avalanches are extremely destructive and uncontrollable events that involve a great volume of material (> 106 m3) and several complex processes, and they are difficult to witness. For this reason the study of these phenomena using analog modeling and the accurate analysis of deposit structures and features of laboratory data and historic events become of great importance in the understanding of their behavior.The main objective of this research is to analyze rock avalanche dynamics and deformation process by means of a detailed structural analysis of the deposits coming from data of 3-D measurements of mass movements of different magnitudes, from decimeter level scale laboratory experiments to well-studied rock avalanches of several square kilometers' magnitude.Laboratory experiments were performed on a tilting plane on which a certain amount of a well-defined granular material is released, propagates and finally stops on a horizontal surface. The 3-D geometrical model of the deposit is then obtained using either a scan made with a 3-D digitizer (Konica Minolta VIVID 9i) or a photogrammetric method called structure from motion (SfM), which requires taking several pictures from different point of view of the object to be modeled.In order to emphasize and better detect the fault structures present in the deposits, we applied a median filter with different moving window sizes (from 3 × 3 to 9 × 9 nearest neighbors) to the 3-D datasets and a gradient operator along the direction of propagation.The application of these filters on the datasets results in (1) a precise mapping of the longitudinal and transversal displacement features observed at the surface of the deposits and (2) a more accurate interpretation of the relative movements along the deposit (i.e., normal, strike-slip, inverse faults) by using cross sections. Results show how the use of filtering techniques reveals disguised features in the original point cloud and that similar displacement patterns

  15. Regional geothermal 3D modelling in Denmark

    NASA Astrophysics Data System (ADS)

    Poulsen, S. E.; Balling, N.; Bording, T. S.; Nielsen, S. B.

    2012-04-01

    In the pursuit of sustainable and low carbon emission energy sources, increased global attention has been given to the exploration and exploitation of geothermal resources within recent decades. In 2009 a national multi-disciplinary geothermal research project was established. As a significant part of this project, 3D temperature modelling is to be carried out, with special emphasis on temperatures of potential geothermal reservoirs in the Danish area. The Danish subsurface encompasses low enthalpy geothermal reservoirs of mainly Triassic and Jurassic age. Geothermal plants at Amager (Copenhagen) and Thisted (Northern Jutland) have the capacity of supplying the district heating network with up to 14 MW and 7 MW, respectively, by withdrawing warm pore water from the Gassum (Lower Jurassic/Upper Triassic) and Bunter (Lower Triassic) sandstone reservoirs, respectively. Explorative studies of the subsurface temperature regime typically are based on a combination of observations and modelling. In this study, the open-source groundwater modelling code MODFLOW is modified to simulate the subsurface temperature distribution in three dimensions by taking advantage of the mathematical similarity between saturated groundwater flow (Darcy flow) and heat conduction. A numerical model of the subsurface geology in Denmark is built and parameterized from lithological information derived from joint interpretation of seismic surveys and borehole information. Boundary conditions are constructed from knowledge about the heat flow from the Earth's interior and the shallow ground temperature. Matrix thermal conductivities have been estimated from analysis of high-resolution temperature logs measured in deep wells and porosity-depth relations are included using interpreted main lithologies. The model takes into account the dependency of temperature and pressure on thermal conductivity. Moreover, a transient model based correction of the paleoclimatic thermal disturbance caused by the

  16. Patient-specific geometrical modeling of orthopedic structures with high efficiency and accuracy for finite element modeling and 3D printing.

    PubMed

    Huang, Huajun; Xiang, Chunling; Zeng, Canjun; Ouyang, Hanbin; Wong, Kelvin Kian Loong; Huang, Wenhua

    2015-12-01

    We improved the geometrical modeling procedure for fast and accurate reconstruction of orthopedic structures. This procedure consists of medical image segmentation, three-dimensional geometrical reconstruction, and assignment of material properties. The patient-specific orthopedic structures reconstructed by this improved procedure can be used in the virtual surgical planning, 3D printing of real orthopedic structures and finite element analysis. A conventional modeling consists of: image segmentation, geometrical reconstruction, mesh generation, and assignment of material properties. The present study modified the conventional method to enhance software operating procedures. Patient's CT images of different bones were acquired and subsequently reconstructed to give models. The reconstruction procedures were three-dimensional image segmentation, modification of the edge length and quantity of meshes, and the assignment of material properties according to the intensity of gravy value. We compared the performance of our procedures to the conventional procedures modeling in terms of software operating time, success rate and mesh quality. Our proposed framework has the following improvements in the geometrical modeling: (1) processing time: (femur: 87.16 ± 5.90 %; pelvis: 80.16 ± 7.67 %; thoracic vertebra: 17.81 ± 4.36 %; P < 0.05); (2) least volume reduction (femur: 0.26 ± 0.06 %; pelvis: 0.70 ± 0.47, thoracic vertebra: 3.70 ± 1.75 %; P < 0.01) and (3) mesh quality in terms of aspect ratio (femur: 8.00 ± 7.38 %; pelvis: 17.70 ± 9.82 %; thoracic vertebra: 13.93 ± 9.79 %; P < 0.05) and maximum angle (femur: 4.90 ± 5.28 %; pelvis: 17.20 ± 19.29 %; thoracic vertebra: 3.86 ± 3.82 %; P < 0.05). Our proposed patient-specific geometrical modeling requires less operating time and workload, but the orthopedic structures were generated at a higher rate of success as compared with the conventional method. It is expected to benefit the surgical planning of orthopedic

  17. Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT1 and ETA receptor antagonists

    PubMed Central

    Singh, Khuraijam Dhanachandra; Muthusamy, Karthikeyan

    2013-01-01

    Aim: Both endothelin ETA receptor antagonists and angiotensin AT1 receptor antagonists lower blood pressure in hypertensive patients. A dual AT1 and ETA receptor antagonist may be more efficacious antihypertensive drug. In this study we identified the mode and mechanism of binding of imidazole series of compounds as dual AT1 and ETA receptor antagonists. Methods: Molecular modeling approach combining quantum-polarized ligand docking (QPLD), MM/GBSA free-energy calculation and 3D-QSAR analysis was used to evaluate 24 compounds as dual AT1 and ETA receptor antagonists and to reveal their binding modes and structural basis of the inhibitory activity. Pharmacophore-based virtual screening and docking studies were performed to identify more potent dual antagonists. Results: 3D-QSAR models of the imidazole compounds were developed from the conformer generated by QPLD, and the resulting models showed a good correlation between the predicted and experimental activity. The visualization of the 3D-QSAR model in the context of the compounds under study revealed the details of the structure-activity relationship: substitution of methoxymethyl and cyclooctanone might increase the activity against AT1 receptor, while substitution of cyclohexone and trimethylpyrrolidinone was important for the activity against ETA receptor; addition of a trimethylpyrrolidinone to compound 9 significantly reduced its activity against AT1 receptor but significantly increased its activity against ETA receptor, which was likely due to the larger size and higher intensities of the H-bond donor and acceptor regions in the active site of ETA receptor. Pharmacophore-based virtual screening followed by subsequent Glide SP, XP, QPLD and MM/GBSA calculation identified 5 potential lead compounds that might act as dual AT1 and ETA receptor antagonists. Conclusion: This study may provide some insights into the development of novel potent dual ETA and AT1 receptor antagonists. As a result, five compounds are

  18. Advancements in 3D Structural Analysis of Geothermal Systems

    SciTech Connect

    Siler, Drew L; Faulds, James E; Mayhew, Brett; McNamara, David

    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

  19. Thermal 3D modeling system based on 3-view geometry

    NASA Astrophysics Data System (ADS)

    Yu, Sunjin; Kim, Joongrock; Lee, Sangyoun

    2012-11-01

    In this paper, we propose a novel thermal three-dimensional (3D) modeling system that includes 3D shape, visual, and thermal infrared information and solves a registration problem among these three types of information. The proposed system consists of a projector, a visual camera and, a thermal camera (PVT). To generate 3D shape information, we use a structured light technique, which consists of a visual camera and a projector. A thermal camera is added to the structured light system in order to provide thermal information. To solve the correspondence problem between the three sensors, we use three-view geometry. Finally, we obtain registered PVT data, which includes visual, thermal, and 3D shape information. Among various potential applications such as industrial measurements, biological experiments, military usage, and so on, we have adapted the proposed method to biometrics, particularly for face recognition. With the proposed method, we obtain multi-modal 3D face data that includes not only textural information but also data regarding head pose, 3D shape, and thermal information. Experimental results show that the performance of the proposed face recognition system is not limited by head pose variation which is a serious problem in face recognition.

  20. Structure-based rational quest for potential novel inhibitors of human HMG-CoA reductase by combining CoMFA 3D QSAR modeling and virtual screening.

    PubMed

    Zhang, Qing Y; Wan, Jian; Xu, Xin; Yang, Guang F; Ren, Yan L; Liu, Jun J; Wang, Hui; Guo, Yu

    2007-01-01

    3-Hydroxy-3-methylglutaryl-coenzyme A reductase (HMGR) catalyzes the formation of mevalonate. In many classes of organisms, this is the committed step leading to the synthesis of essential compounds, such as cholesterol. However, a high level of cholesterol is an important risk factor for coronary heart disease, for which an effective clinical treatment is to block HMGR using inhibitors like statins. Recently the structures of catalytic portion of human HMGR complexed with six different statins have been determined by a delicate crystallography study (Istvan and Deisenhofer Science 2001, 292, 1160-1164), which established a solid basis of structure and mechanism for the rational design, optimization, and development of even better HMGR inhibitors. In this study, three-dimensional quantitative structure-activity relationship (3D QSAR) with comparative molecular field analysis (CoMFA) was performed on a training set of up to 35 statins and statin-like compounds. Predictive models were established by using two different ways: (1) Models-fit, obtained by SYBYL conventional fit-atom molecular alignment rule, has cross-validated coefficients (q2) up to 0.652 and regression coefficients (r2) up to 0.977. (2) Models-dock, obtained by FlexE by docking compounds into the HMGR active site, has cross-validated coefficients (q2) up to 0.731 and regression coefficients (r2) up to 0.947. These models were further validated by an external testing set of 12 statins and statin-like compounds. Integrated with CoMFA 3D QSAR predictive models, molecular surface property (electrostatic and steric) mapping and structure-based (both ligand and receptor) virtual screening have been employed to explore potential novel hits for the HMGR inhibitors. A representative set of eight new compounds of non-statin-like structures but with high pIC(50) values were sorted out in the present study.

  1. 3D Modelling of Kizildag Monument

    NASA Astrophysics Data System (ADS)

    Karauguz, Güngör; Kalayci, İbrahim; Öğütcü, Sermet

    2016-10-01

    The most important cultural property that the nations possess is their historical accumulation, and bringing these to light, taking measures to preserve them or at least maintain the continuity of transferring them to next generations by means of recent technic and technology, ought to be the business of present generations. Although, nowadays, intensive documentation and archiving studies are done by means of classical techniques, besides studies towards preserving historical objects, modelling one-to-one or scaled modelling were not possible until recently. Computing devices and the on-going reflection of this, which is acknowledged as digital technology, is widely used in many areas and makes it possible to document and archive historical works. Even virtual forms in quantitative environments can be transferred to next generations in a scaled and one-to-one modelled way. Within this scope, every single artefact categorization belonging to any era or civilization present in our country can be considered in separate study areas. Furthermore, any work or likewise can be evaluated in separate categories. Also, it is possible to construct travelable virtual 3D museums that make it possible to visit these artefacts. Under the auspices of these technologies, it is quite possible to construct single virtual indoor museums or also, at the final stage, a 3D travelable open-air museum, a platform or more precisely, to establish a data system that spreads all over the country on a broad spectrum. With a long-termed, significant and extensive study and a substantial organization, such a data system can be established, which also serves as a serious infrastructure for alternative tourism possibilities. Located beside a stepped altar and right above the Kizildag IV inscription, the offering pot is destructed and rolled away a few meters to the south slope of the mould. Every time visiting these artefacts with our undergraduate students, unfortunately, we observe more

  2. The benefit of 3D laser scanning technology in the generation and calibration of FEM models for health assessment of concrete structures.

    PubMed

    Yang, Hao; Xu, Xiangyang; Neumann, Ingo

    2014-11-19

    Terrestrial laser scanning technology (TLS) is a new technique for quickly getting three-dimensional information. In this paper we research the health assessment of concrete structures with a Finite Element Method (FEM) model based on TLS. The goal focuses on the benefits of 3D TLS in the generation and calibration of FEM models, in order to build a convenient, efficient and intelligent model which can be widely used for the detection and assessment of bridges, buildings, subways and other objects. After comparing the finite element simulation with surface-based measurement data from TLS, the FEM model is determined to be acceptable with an error of less than 5%. The benefit of TLS lies mainly in the possibility of a surface-based validation of results predicted by the FEM model.

  3. The Benefit of 3D Laser Scanning Technology in the Generation and Calibration of FEM Models for Health Assessment of Concrete Structures

    PubMed Central

    Yang, Hao; Xu, Xiangyang; Neumann, Ingo

    2014-01-01

    Terrestrial laser scanning technology (TLS) is a new technique for quickly getting three-dimensional information. In this paper we research the health assessment of concrete structures with a Finite Element Method (FEM) model based on TLS. The goal focuses on the benefits of 3D TLS in the generation and calibration of FEM models, in order to build a convenient, efficient and intelligent model which can be widely used for the detection and assessment of bridges, buildings, subways and other objects. After comparing the finite element simulation with surface-based measurement data from TLS, the FEM model is determined to be acceptable with an error of less than 5%. The benefit of TLS lies mainly in the possibility of a surface-based validation of results predicted by the FEM model. PMID:25414968

  4. Dynactin 3D structure: implications for assembly and dynein binding.

    PubMed

    Imai, Hiroshi; Narita, Akihiro; Maéda, Yuichiro; Schroer, Trina A

    2014-09-23

    The multisubunit protein complex, dynactin, is an essential component of the cytoplasmic dynein motor. High-resolution structural work on dynactin and the dynein/dynactin supercomplex has been limited to small subunits and recombinant fragments that do not report fully on either ≈1MDa assembly. In the present study, we used negative-stain electron microscopy and image analysis based on random conical tilt reconstruction to obtain a three-dimensional (3D) structure of native vertebrate dynactin. The 35-nm-long dynactin molecule has a V-shaped shoulder at one end and a flattened tip at the other end, both offset relative to the long axis of the actin-related protein (Arp) backbone. The shoulder projects dramatically away from the Arp filament core in a way that cannot be appreciated in two-dimensional images, which has implications for the mechanism of dynein binding. The 3D structure allows the helical parameters of the entire Arp filament core, which includes the actin capping protein, CP, to be determined for the first time. This structure exhibits near identity to F-actin and can be well fitted into the dynactin envelope. Molecular fitting of modeled CP-Arp polymers into the envelope shows that the filament contains between 7 and 9 Arp protomers and is capped at both ends. In the 7 Arp model, which agrees best with measured Arp stoichiometry and other structural information, actin capping protein (CP) is not present at the distal tip of the structure, unlike what is seen in the other models. The 3D structure suggests a mechanism for dynactin assembly and length specification.

  5. 3D Modelling of X-pinches.

    NASA Astrophysics Data System (ADS)

    Ciardi, A.; Chittenden, J. P.; Lebedev, S. V.; Bland, S. N.; Jennings, C. A.

    2003-10-01

    X-pinch produced plasmas are an intense source of soft x-rays generated by passing a large, fast rising current through two or more thin metallic wires crossed in the shape of <93>an "X". During the current pulse, the plasma is pinched at the crossing point where a dense Z-pinch plasma column develops. Further compression produces micron sized x-ray hot spots with energy densities in excess of ˜10^24 eV cm-3. We present 3D resistive magnetohydrodynamic simulations of two- and four-wire X-pinches for a variety of wire materials. The simulations naturally follow the evolution of the X-pinch: jet-like structures on axis, formation of a Z-pinch and its subsequent rapid evolution and production of x-ray hot spots. The effects of wire material and wire number are studied with particular consideration to the relationship between the magnetic confinement and radiative cooling mechanisms, which ultimately determine the complex behaviour of the X-pinch.

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

    PubMed

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

    2016-06-23

    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.

  7. Yield strength of masonry-like structures containing thin adhesive joints: 3D or 2D-interface model for the joints?

    NASA Astrophysics Data System (ADS)

    Sahlaoui, Ramzi; Sab, Karam; Heck, Jean-Vivien

    2011-06-01

    It is shown in this Note that the use of a 2D-interface model for the joints in the limit analysis of a structure made of bricks which are bounded with adhesively thin joints leads to an upper bound estimate of the bearing capacities of the structure, as the thickness of the joints goes to zero. Considering the compression in the vertical direction of a running bond masonry made of Drucker-Prager bricks and mortar, it is found that the use of the interface model overestimates by 15 percent the compressive strength of the masonry computed with 3D finite elements. Moreover, comparisons with compression test results show that the damaging behavior of the bricks has an important effect on the actual compressive strength of the masonry.

  8. 3-D physical models of amitosis (cytokinesis).

    PubMed

    Cheng, Kang; Zou, Changhua

    2005-01-01

    Based on Newton's laws, extended Coulomb's law and published biological data, we develop our 3-D physical models of natural and normal amitosis (cytokinesis), for prokaryotes (bacterial cells) in M phase. We propose following hypotheses: Chromosome rings exclusion: No normally and naturally replicated chromosome rings (RCR) can occupy the same prokaryote, a bacterial cell. The RCR produce spontaneous and strong electromagnetic fields (EMF), that can be alternated environmentally, in protoplasm and cortex. The EMF is approximately a repulsive quasi-static electric (slowly variant and mostly electric) field (EF). The EF forces between the RCR are strong enough, and orderly accumulate contractile proteins that divide the procaryotes in the cell cortex of division plane or directly split the cell compartment envelope longitudinally. The radial component of the EF forces could also make furrows or cleavages of procaryotes. The EF distribution controls the protoplasm partition and completes the amitosis (cytokinesis). After the cytokinesis, the spontaneous and strong EF disappear because the net charge accumulation becomes weak, in the protoplasm. The exclusion is because the two sets of informative objects (RCR) have identical DNA codes information and they are electro magnetically identical, therefore they repulse from each other. We also compare divisions among eukaryotes, prokaryotes, mitochondria and chloroplasts and propose our hypothesis: The principles of our models are applied to divisions of mitochondria and chloroplasts of eucaryotes too because these division mechanisms are closer than others in a view of physics. Though we develop our model using 1 division plane (i.e., 1 cell is divided into 2 cells) as an example, the principle of our model is applied to the cases with multiple division planes (i.e., 1 cell is divided into multiple cells) too.

  9. Sea bass (Dicentrarchus labrax) invariant chain and class II major histocompatibility complex: sequencing and structural analysis using 3D homology modelling.

    PubMed

    Silva, Daniela S P; Reis, Marta I R; Nascimento, Diana S; do Vale, Ana; Pereira, Pedro J B; dos Santos, Nuno M S

    2007-07-01

    The present manuscript reports for the first time the sequencing and characterisation of sea bass (sb) MHCII alpha and beta chains and Ii chain cDNAs as well as their expression analysis under resting state. 3D homology modelling, using crystal structures from mammalian orthologues, has been used to illustrate and support putative structural homologies of the sea bass counterparts. The sbIi cDNA consists of 96 bp of 5'-UTR, a 843 bp open reading frame (ORF) and 899 bp of 3'-UTR including a canonical polyadenylation signal 16 nucleotides before the polyadenylation tail. The ORF was translated into a 280 amino acid sequence, in which all characteristic domains found in the Ii p41 human form could be identified, including the cytoplasmic N-terminus domain, the transmembrane (TM) region, the CLIP domain, the trimerization domain and the thyroglobulin (Tg) type I domain. The trimerization and Tg domains of sbIi were successfully modelled using the human counterparts as templates. Four different sequences of each class II alpha and beta MHCII were obtained from a single fish, apparently not derived from a single locus. All the characteristic features of the MHCII chain structure could be identified in the predicted ORF of sea bass alpha and beta sequences, consisting of leader peptide (LP), alpha1/beta1 and alpha2/beta2 domains, connecting peptide and TM and cytoplasmic regions. Furthermore, independently of the HLA-DR crystal structure used as template in homology modelling, a similar predicted 3D structure and trimeric quaternary architecture was obtained for sbMHC, with major deviations occurring only within the sea bass MHCII alpha1 domain.

  10. 3D Models of Stellar Interactions

    NASA Astrophysics Data System (ADS)

    Mohamed, S.; Podsiadlowski, Ph.; Booth, R.; Maercker, M.; Ramstedt, S.; Vlemmings, W.; Harries, T.; Mackey, J.; Langer, N.; Corradi, R.

    2014-04-01

    Symbiotic binaries consist of a cool, evolved mass-losing giant and an accreting compact companion. As symbiotic nebulae show similar morphologies to those in planetary nebulae (so much so that it is often difficult to distinguish between the two), they are ideal laboratories for understanding the role a binary companion plays in shaping the circumstellar envelopes in these evolved systems. We will present 3D Smoothed Particle Hydrodynamics (SPH) models of interacting binaries, e.g. R Aquarii and Mira, and discuss the formation of spiral outflows, arcs, shells and equatorial density enhancements.We will also discuss the implications of the former for planetary nebulae, e.g. the Egg Nebula and Cat's Eye, and the latter for the formation of bipolar geometries, e.g. M2-9. We also investigate accretion and angular momentum evolution in symbiotic binaries which may be important to understand the formation of jets and more episodic mass-loss features we see in circumstellar envelopes and the orbital characteristics of binary central stars of planetary nebulae.

  11. Potential of 3D City Models to assess flood vulnerability

    NASA Astrophysics Data System (ADS)

    Schröter, Kai; Bochow, Mathias; Schüttig, Martin; Nagel, Claus; Ross, Lutz; Kreibich, Heidi

    2016-04-01

    Vulnerability, as the product of exposure and susceptibility, is a key factor of the flood risk equation. Furthermore, the estimation of flood loss is very sensitive to the choice of the vulnerability model. Still, in contrast to elaborate hazard simulations, vulnerability is often considered in a simplified manner concerning the spatial resolution and geo-location of exposed objects as well as the susceptibility of these objects at risk. Usually, area specific potential flood loss is quantified on the level of aggregated land-use classes, and both hazard intensity and resistance characteristics of affected objects are represented in highly simplified terms. We investigate the potential of 3D City Models and spatial features derived from remote sensing data to improve the differentiation of vulnerability in flood risk assessment. 3D City Models are based on CityGML, an application scheme of the Geography Markup Language (GML), which represents the 3D geometry, 3D topology, semantics and appearance of objects on different levels of detail. As such, 3D City Models offer detailed spatial information which is useful to describe the exposure and to characterize the susceptibility of residential buildings at risk. This information is further consolidated with spatial features of the building stock derived from remote sensing data. Using this database a spatially detailed flood vulnerability model is developed by means of data-mining. Empirical flood damage data are used to derive and to validate flood susceptibility models for individual objects. We present first results from a prototype application in the city of Dresden, Germany. The vulnerability modeling based on 3D City Models and remote sensing data is compared i) to the generally accepted good engineering practice based on area specific loss potential and ii) to a highly detailed representation of flood vulnerability based on a building typology using urban structure types. Comparisons are drawn in terms of

  12. Creating Physical 3D Stereolithograph Models of Brain and Skull

    PubMed Central

    Kelley, Daniel J.; Farhoud, Mohammed; Meyerand, M. Elizabeth; Nelson, David L.; Ramirez, Lincoln F.; Dempsey, Robert J.; Wolf, Alan J.; Alexander, Andrew L.; Davidson, Richard J.

    2007-01-01

    The human brain and skull are three dimensional (3D) anatomical structures with complex surfaces. However, medical images are often two dimensional (2D) and provide incomplete visualization of structural morphology. To overcome this loss in dimension, we developed and validated a freely available, semi-automated pathway to build 3D virtual reality (VR) and hand-held, stereolithograph models. To evaluate whether surface visualization in 3D was more informative than in 2D, undergraduate students (n = 50) used the Gillespie scale to rate 3D VR and physical models of both a living patient-volunteer's brain and the skull of Phineas Gage, a historically famous railroad worker whose misfortune with a projectile tamping iron provided the first evidence of a structure-function relationship in brain. Using our processing pathway, we successfully fabricated human brain and skull replicas and validated that the stereolithograph model preserved the scale of the VR model. Based on the Gillespie ratings, students indicated that the biological utility and quality of visual information at the surface of VR and stereolithograph models were greater than the 2D images from which they were derived. The method we developed is useful to create VR and stereolithograph 3D models from medical images and can be used to model hard or soft tissue in living or preserved specimens. Compared to 2D images, VR and stereolithograph models provide an extra dimension that enhances both the quality of visual information and utility of surface visualization in neuroscience and medicine. PMID:17971879

  13. 3-D Attenuation Structure around the SAFOD site, Parkfield, California

    NASA Astrophysics Data System (ADS)

    Harrington, N. L.; Thurber, C. H.; Zhang, H.; Roecker, S.

    2006-12-01

    We are developing models of the 3-D attenuation structure, both Qp and Qs, for a region about 15 km square centered on SAFOD. We are analyzing local earthquake data collected in 2001 and 2002 from the UW/RPI PASO array, the UC-Berkeley HRSN, and USGS seismic network stations around Parkfield. We determine the P- or S-wave t* values for an individual local earthquake for each of the observing stations by fitting observed spectra using a joint inversion for a common corner frequency, low-frequency amplitude, and t*. Within our initial data set, we examine 575 events recorded at up to 111 stations and obtain over 19000 P- wave t* values. We use these t* values in simul2000 and tomoDD to perform the inversion to obtain a 3-D, frequency-independent Qp model of the attenuation structure, using an existing 3-D Vp model and associated event locations. We will use this same procedure to obtain the Qs structure. In our preliminary Qp structure results, we observe a high Qp feature (about 250) at 0-8 km depth on the southwest side of the fault. We associate this feature with the high density, high velocity Salinian basement rocks. We also see a moderate Qp feature (about 150) in the fault zone that encompasses the hypocenters of our events. On the northeast side of the fault, we observe Qp values generally increasing with depth, from 125 at the surface to 200 at 8 km. We will present our final Qp and Qs models, identify major features within the two, and discuss how these features relate to the findings of other geophysical studies in the area (seismic velocity, electrical resistivity, anisotropy). We will discuss how these features relate to the nature of the crust in that area, including the local geology, presence of fluids, fracturing, etc.

  14. 3D-Printed Millimeter Wave Structures

    DTIC Science & Technology

    2016-03-14

    Wave Structures Andrew Zai, Michael Lis, Dave Cipolle, John Russo Maxwell Plaut, Theodore Fedynyshyn, and Jennifer Lewis* MIT Lincoln Laboratory...millimeter wave (mmW) components. The dielectric properties of the two materials are characterized at mmW frequencies and show properties comparable...millimeter wave components, filter, dielectric lens Introduction The trend to integrate microwave systems on one chip, such as with a monolithic

  15. Multi-view and 3D deformable part models.

    PubMed

    Pepik, Bojan; Stark, Michael; Gehler, Peter; Schiele, Bernt

    2015-11-01

    As objects are inherently 3D, they have been modeled in 3D in the early days of computer vision. Due to the ambiguities arising from mapping 2D features to 3D models, 3D object representations have been neglected and 2D feature-based models are the predominant paradigm in object detection nowadays. While such models have achieved outstanding bounding box detection performance, they come with limited expressiveness, as they are clearly limited in their capability of reasoning about 3D shape or viewpoints. In this work, we bring the worlds of 3D and 2D object representations closer, by building an object detector which leverages the expressive power of 3D object representations while at the same time can be robustly matched to image evidence. To that end, we gradually extend the successful deformable part model [1] to include viewpoint information and part-level 3D geometry information, resulting in several different models with different level of expressiveness. We end up with a 3D object model, consisting of multiple object parts represented in 3D and a continuous appearance model. We experimentally verify that our models, while providing richer object hypotheses than the 2D object models, provide consistently better joint object localization and viewpoint estimation than the state-of-the-art multi-view and 3D object detectors on various benchmarks (KITTI [2] , 3D object classes [3] , Pascal3D+ [4] , Pascal VOC 2007 [5] , EPFL multi-view cars[6] ).

  16. The 3D Structure of the Proton

    NASA Astrophysics Data System (ADS)

    Kaiser, Ralf

    2012-09-01

    When Rutherford, Geiger and Marsden discovered the atomic nucleus in 1909 in Manchester, they at the same time also laid the foundations for the most successful method to study the structure of nuclei and nucleons. They found a point-like scattering centre inside the atom and identified it with the atomic nucleus and the theoretical description of this process has been known as Rutherford scattering ever since. The deviation between the theoretical description for a point-like scattering centre and experimental data has since been used to reveal information about the structure of the nucleus as well as the nucleon. There has been a continuous development from Hofstadters experiments in the 1950s, over the SLAC experiments in the 60s and 70s to the the HERA experiments at DESY and the experimental programme at Jeffersonlab. In this paper I am presenting the most recent results in Deeply Virtual Compton Scattering from the Hermes experiment at DESY, taken with a high density unpolarised target and a recoil detector in 2006/7.

  17. Acetylcholinesterase: From 3D Structure to Function

    PubMed Central

    Dvir, Hay; Silman, Israel; Harel, Michal; Rosenberry, Terrone L.; Sussman, Joel L.

    2010-01-01

    By rapid hydrolysis of the neurotransmitter, acetylcholine, acetylcholinesterase terminates neurotransmission at cholinergic synapses. Acetylcholinesterase is a very fast enzyme, functioning at a rate approaching that of a diffusion-controlled reaction. The powerful toxicity of organophosphate poisons is attributed primarily to their potent inhibition of acetylcholinesterase. Acetylcholinesterase inhibitors are utilized in the treatment of various neurological disorders, and are the principal drugs approved thus far by the FDA for management of Alzheimer’s disease. Many organophosphates and carbamates serve as potent insecticides, by selectively inhibiting insect acetylcholinesterase. The determination of the crystal structure of Torpedo californica acetylcholinesterase permitted visualization, for the first time, at atomic resolution, of a binding pocket for acetylcholine. It also allowed identification of the active site of acetylcholinesterase, which, unexpectedly, is located at the bottom of a deep gorge lined largely by aromatic residues. The crystal structure of recombinant human acetylcholinesterase in its apo-state is similar in its overall features to that of the Torpedo enzyme; however, the unique crystal packing reveals a novel peptide sequence which blocks access to the active-site gorge. PMID:20138030

  18. Acoustic 3D imaging of dental structures

    SciTech Connect

    Lewis, D.K.; Hume, W.R.; Douglass, G.D.

    1997-02-01

    Our goals for the first year of this three dimensional electodynamic imaging project was to determine how to combine flexible, individual addressable; preprocessing of array source signals; spectral extrapolation or received signals; acoustic tomography codes; and acoustic propagation modeling code. We investigated flexible, individually addressable acoustic array material to find the best match in power, sensitivity and cost and settled on PVDF sheet arrays and 3-1 composite material.

  19. Direct 3D Printing of Catalytically Active Structures

    DOE PAGES

    Manzano, J. Sebastian; Weinstein, Zachary B.; Sadow, Aaron D.; ...

    2017-09-22

    3D printing of materials with active functional groups can provide custom-designed structures that promote chemical conversions. Catalytically active architectures were produced by photopolymerizing bifunctional molecules using a commercial stereolithographic 3D printer. Functionalities in the monomers included a polymerizable vinyl group to assemble the 3D structures and a secondary group to provide them with active sites. The 3D-printed architectures containing accessible carboxylic acid, amine, and copper carboxylate functionalities were catalytically active for the Mannich, aldol, and Huisgen cycloaddition reactions, respectively. The functional groups in the 3D-printed structures were also amenable to post-printing chemical modification. And as proof of principle, chemically activemore » cuvette adaptors were 3D printed and used to measure in situ the kinetics of a heterogeneously catalyzed Mannich reaction in a conventional solution spectrophotometer. In addition, 3D-printed millifluidic devices with catalytically active copper carboxylate complexes were used to promote azide-alkyne cycloaddition under flow conditions. The importance of controlling the 3D architecture of the millifluidic devices was evidenced by enhancing reaction conversion upon increasing the complexity of the 3D prints.« less

  20. Ambient noise tomography for characterize the subsoil structure below a collapsed mine. Integration with 3D models of electric resistivity tomography and micro-gravity data inversion

    NASA Astrophysics Data System (ADS)

    Cárdenas-Soto, M.; Tejero, A.; Nava-Flores, M.; Zenil, D. E.; Vidal-Garcia, M.; Garcia-Serrano, A.

    2016-12-01

    In this work we build 3D Vs models using seismic tomography of ambient noise. The goal is to characterize the subsurface structure in order to explore the causes of a sudden mine collapse in the 2nd section of Chapultepec park, Mexico City, near to a recreation lake whose subsoil is composed of vulcano-sedimentary materials that were economically exploited in the mid-20th century, leaving a series of underground mines that were rehabilitated for the construction of the Park. In this site we record ambient noise continuously at a 250 Hz sampling rate by intervals of 30 min in three arrays of quadrangular shape with 64 - 4.5 Hz vertical geophones separated 2m. In order to confront the seismic interferometry results, we also obtain 3D models derivated from Electrical Resistivity Tomography (ERT), and inverted surface micro-gravity data. The correlograms show a well defined pulse for those pairs of receivers whose backazimut is perpendicular to the beltway, which is the main source that generates ambient noise. We show that pulses had a dispersive character due to that define a dispersion curve (fundamental mode of Rayleigh wave) whose velocity values are close to 700 m/s at a frequency of 5 Hz, and tend to average values of 380 m/s in frequencies close to 16 Hz. Then, we build tomography images from the maximum time of the envelope pulse filtering in 18 center frequencies between 4 to 16 Hz. Through the relationship f=Vs/4z we create a 3D model in function of the seudo-depth (z). This model allows to distinguish the irregularity of the subsoil around the mine colapse (5m depth), which underlies a competent structure (Vs>450 m/s) surrounded by vulcano sedimentary material with low Vs values (200 m/s). ERT model show that the low velocity zones are associated with saturation areas, result that is corroborated by low-density values derived from micro-gravity model. The results indicate that the collapse was produced by the hydrostatic imbalance of the competent materials

  1. FDM Simulation of The 2016 West Off Satsuma Peninsula, Kyushu, Japan, Earthquakes by Using Land-Ocean Unified 3D Structure Model

    NASA Astrophysics Data System (ADS)

    Okamoto, T.; Takenaka, H.; Nakamura, T.; Hara, T.

    2016-12-01

    A seismic activity occurred west off Satsuma Peninsula, Kyushu, Japan, from May 6, 2016 (UT), 22 days after the onset of the 2016 Kumamoto earthquake sequence. The area is in the northern end of the Okinawa trough and to the southwest of the Beppu-Shimabara graben where the 2016 Kumamoto earthquake sequence have occurred. In fact, both the trough and the graben are actively spreading places, and the graben might even be the land-ward extension of the Okinawa trough (Tada, 1993). Further, in the area adjacent to the May 2016 activity area a M7.1 earthquake occurred on Nov. 13, 2015 (UT) and a tsunami with a height of 0.3 m was observed. Because of these seismic activities and tectonic settings, it is necessary to study the earthquake sources and the strong motions due to earthquakes west off Satsuma Peninsula. For that purposes the validation of the synthetic waveforms is important because the oceanic water layer and thick sediments are present in the source area. Thus we select small earthquakes ( M5) and estimate best point source parameters by using a non-linear inversion method (Okamoto & Takenaka, 2009) and validate the synthetic waveforms for the K-NET (NIED) strong motion data. We use a land-ocean unified 3D structure model for which we compiled the land-ocean topography (Kisimoto 2000), the J-SHIS V2 model (Fujiwara et al. 2009), the Japan structure model (Koketsu et al. 2008), and the results by Iwasaki et al. (1990). We use 3D HOT-FDM (Nakamura et al. 2012) and apply multi-GPU acceleration (Okamoto et al. 2010, 2013) on the TSUBAME supercomputer in TokyoTech. As an example, we analyzed the May 7, 2016 M5.5 earthquake for 0.025-0.1 Hz frequency band. The obtained moment tensor is similar to the F-net solution (NIED) while the estimated source depth of 16 km is deeper than that of the F-net solution (5 km). The observed waveforms are well reproduced by the synthetics (square residual 0.475). For 0.025-0.143 Hz band the observed surface waves are still

  2. 3D Animations for Exploring Nucleon Structure

    NASA Astrophysics Data System (ADS)

    Gorman, Waverly; Burkardt, Matthias

    2016-09-01

    Over the last few years many intuitive pictures have been developed for the interpretation of electron hadron scattering experiments, such as a mechanism for transverse single-spin asymmetries in semi-inclusive deep-inelastic scattering experiments. While Dr. Burkardt's pictures have been helpful for many researchers in the field, they are still difficult to visualize for broader audiences since they rely mostly on 2-dimensional static images. In order to make more accessible for a broader audience what can be learned from Jefferson Lab experiments, we have started to work on developing 3-dimensional animations for these processes. The goal is to enable the viewer to repeatedly look at the same microscopic mechanism for a specific reaction, with the viewpoint of the observer changing. This should help an audience that is not so familiar with these reactions to better understand what can be learned from various experiments at Jefferson Lab aimed at exploring the nucleon structure. Jefferson Lab Minority/Female Undergraduate Research Assistantship.

  3. 3D Geological Model for "LUSI" - a Deep Geothermal System

    NASA Astrophysics Data System (ADS)

    Sohrabi, Reza; Jansen, Gunnar; Mazzini, Adriano; Galvan, Boris; Miller, Stephen A.

    2016-04-01

    Geothermal applications require the correct simulation of flow and heat transport processes in porous media, and many of these media, like deep volcanic hydrothermal systems, host a certain degree of fracturing. This work aims to understand the heat and fluid transport within a new-born sedimentary hosted geothermal system, termed Lusi, that began erupting in 2006 in East Java, Indonesia. Our goal is to develop conceptual and numerical models capable of simulating multiphase flow within large-scale fractured reservoirs such as the Lusi region, with fractures of arbitrary size, orientation and shape. Additionally, these models can also address a number of other applications, including Enhanced Geothermal Systems (EGS), CO2 sequestration (Carbon Capture and Storage CCS), and nuclear waste isolation. Fractured systems are ubiquitous, with a wide-range of lengths and scales, making difficult the development of a general model that can easily handle this complexity. We are developing a flexible continuum approach with an efficient, accurate numerical simulator based on an appropriate 3D geological model representing the structure of the deep geothermal reservoir. Using previous studies, borehole information and seismic data obtained in the framework of the Lusi Lab project (ERC grant n°308126), we present here the first 3D geological model of Lusi. This model is calculated using implicit 3D potential field or multi-potential fields, depending on the geological context and complexity. This method is based on geological pile containing the geological history of the area and relationship between geological bodies allowing automatic computation of intersections and volume reconstruction. Based on the 3D geological model, we developed a new mesh algorithm to create hexahedral octree meshes to transfer the structural geological information for 3D numerical simulations to quantify Thermal-Hydraulic-Mechanical-Chemical (THMC) physical processes.

  4. Geomatic 3d Modeling of a Statue (also) for Structural Analysis and Risk Evaluation: the Example of San Giovannino Martelli in Florence

    NASA Astrophysics Data System (ADS)

    Spangher, A.; Visintini, D.; Tucci, G.; Bonora, V.

    2017-05-01

    This work has been developed among the researches of a PhD thesis in Civil and Environmental Engineering and Architecture of the University of Udine in cooperation with the GECO Laboratory of the University of Florence. It focuses on the interaction between Geomatics and Structural Analysis, both applied to cultural heritage, and expressly to artefacts and structures in stone materials, like the case study of this paper, the marble statue called "San Giovannino Martelli" (Saint John the Baptist) conserved in Florence. At the beginning, some interesting examples of surveying and structural analyses on statues are reported, in order to remind the complementary tasks and requirements of geomatics and structural analysis. Current laser scanning systems can accurately survey the geometry of a statue or any cultural heritage artefact, essential to understand their structural behaviour and resilience capability. Afterwards, following the few Italian regulations in this field, the possible risks of museum goods are described: topics of this part are more familiar for structural engineers as object classification, seismic reactions, damage mechanisms, possible movements (adherent, slipping and oscillation), dynamic domains, anyway necessary steps to evaluate the risk and so to define eventual interventions. The artistic description of the statue, its debated attribution to Donatello or/and to Desiderio da Settignano and its history is later recalled, remembering that the surveying has been done for the idea to 3D print a replica and to place it in the original place. Having used a close range laser scanner, the obtained 3D model has an impressive geometrical Level of Detail (LoD), whose geometric features are explained in the paper, underlying that such extremely detailed mesh is directly given as output from the laser scanner software. The model simplifications by four decimation are therefore explained and also changes to geometry, like shifts on centre of the mass or

  5. 3D fast wavelet network model-assisted 3D face recognition

    NASA Astrophysics Data System (ADS)

    Said, Salwa; Jemai, Olfa; Zaied, Mourad; Ben Amar, Chokri

    2015-12-01

    In last years, the emergence of 3D shape in face recognition is due to its robustness to pose and illumination changes. These attractive benefits are not all the challenges to achieve satisfactory recognition rate. Other challenges such as facial expressions and computing time of matching algorithms remain to be explored. In this context, we propose our 3D face recognition approach using 3D wavelet networks. Our approach contains two stages: learning stage and recognition stage. For the training we propose a novel algorithm based on 3D fast wavelet transform. From 3D coordinates of the face (x,y,z), we proceed to voxelization to get a 3D volume which will be decomposed by 3D fast wavelet transform and modeled after that with a wavelet network, then their associated weights are considered as vector features to represent each training face . For the recognition stage, an unknown identity face is projected on all the training WN to obtain a new vector features after every projection. A similarity score is computed between the old and the obtained vector features. To show the efficiency of our approach, experimental results were performed on all the FRGC v.2 benchmark.

  6. Enhanced visualization of angiograms using 3D models

    NASA Astrophysics Data System (ADS)

    Marovic, Branko S.; Duckwiler, Gary R.; Villablanca, Pablo; Valentino, Daniel J.

    1999-05-01

    The 3D visualization of intracranial vasculature can facilitate the planning of endovascular therapy and the evaluation of interventional result. To create 3D visualizations, volumetric datasets from x-ray computed tomography angiography (CTA) and magnetic resonance angiography (MRA) are commonly rendered using maximum intensity projection (MIP), volume rendering, or surface rendering techniques. However, small aneurysms and mild stenoses are very difficult to detect using these methods. Furthermore, the instruments used during endovascular embolization or surgical treatment produce artifacts that typically make post-intervention CTA inapplicable, and the presence of magnetic material prohibits the use of MRA. Therefore, standard digital angiography is typically used. In order to address these problems, we developed a visualization and modeling system that displays 2D and 3D angiographic images using a simple Web-based interface. Polygonal models of vasculature were generated from CT and MR data using 3D segmentation of bones and vessels and polygonal surface extraction and simplification. A web-based 3D environment was developed for interactive examination of reconstructed surface models, creation of oblique cross- sections and maximum intensity projections, and distance measurements and annotations. This environment uses a multi- tier client/server approach employing VRML and Java. The 3D surface model and angiographic images can be aligned and displayed simultaneously to permit better perception of complex vasculature and to determine optical viewing positions and angles before starting an angiographic sessions. Polygonal surface reconstruction allows interactive display of complex spatial structures on inexpensive platforms such as personal computers as well as graphic workstations. The aneurysm assessment procedure demonstrated the utility of web-based technology for clinical visualization. The resulting system facilitated the treatment of serious vascular

  7. A 3-D shape model of Interamnia

    NASA Astrophysics Data System (ADS)

    Sato, Isao

    2015-08-01

    A 3-D shape model of the sixth largest of the main belt asteroids, (704) Interamnia, is presented. The model is reproduced from its two stellar occultation observations and six lightcurves between 1969 and 2011. The first stellar occultation was the occultation of TYC 234500183 on 1996 December 17 observed from 13 sites in the USA. An elliptical cross section of (344.6±9.6km)×(306.2±9.1km), for position angle P=73.4±12.5 was fitted. The lightcurve around the occultation shows that the peak-to-peak amplitude was 0.04 mag. and the occultation phase was just before the minimum. The second stellar occultation was the occultation of HIP 036189 on 2003 March 23 observed from 39 sites in Japan and Hawaii. An elliptical cross section of (349.8±0.9km)×(303.7±1.7km), for position angle P=86.0±1.1 was fitted. A companion of 8.5 mag. of the occulted star was discovered whose separation is 12±2 mas (milli-arcseconds), P=148±11 . A combined analysis of rotational lightcurves and occultation chords can return more information than can be obtained with either technique alone. From follow-up photometric observations of the asteroid between 2003 and 2011, its rotation period is determined to be 8.728967167±0.00000007 hours, which is accurate enough to fix the rotation phases at other occultation events. The derived north pole is λ2000=259±8, β2000=-50±5 (retrograde rotation); the lengths of the three principal axes are 2a=361.8±2.8km, 2b=324.4±5.0km, 2c=297.3±3.5km, and the mean diameter is D=326.8±3.0km. Supposing the mass of Interamnia as (3.5±0.9)×10-11 solar masses, the density is then ρ=3.8±1.0 g cm-3.

  8. Modeling of mass and charge transport in a solid oxide fuel cell anode structure by a 3D lattice Boltzmann approach

    NASA Astrophysics Data System (ADS)

    Paradis, Hedvig; Andersson, Martin; Sundén, Bengt

    2016-08-01

    A 3D model at microscale by the lattice Boltzmann method (LBM) is proposed for part of an anode of a solid oxide fuel cell (SOFC) to analyze the interaction between the transport and reaction processes and structural parameters. The equations of charge, momentum, heat and mass transport are simulated in the model. The modeling geometry is created with randomly placed spheres to resemble the part of the anode structure close to the electrolyte. The electrochemical reaction processes are captured at specific sites where spheres representing Ni and YSZ materials are present with void space. This work focuses on analyzing the effect of structural parameters such as porosity, and percentage of active reaction sites on the ionic current density and concentration of H2 using LBM. It is shown that LBM can be used to simulate an SOFC anode at microscale and evaluate the effect of structural parameters on the transport processes to improve the performance of the SOFC anode. It was found that increasing the porosity from 30 to 50 % decreased the ionic current density due to a reduction in the number of reaction sites. Also the consumption of H2 decreased with increasing porosity. When the percentage of active reaction sites was increased while the porosity was kept constant, the ionic current density increased. However, the H2 concentration was slightly reduced when the percentage of active reaction sites was increased. The gas flow tortuosity decreased with increasing porosity.

  9. Teaching the geological subsurface with 3D models

    NASA Astrophysics Data System (ADS)

    Thorpe, Steve; Ward, Emma

    2014-05-01

    3D geological models have great potential as a resource when teaching geological concepts as it allows the student to visualise and interrogate UK geology. They are especially useful when dealing with the conversion of 2D field, map and GIS outputs into three dimensional geological units, which is a common problem for many students. Today's earth science students use a variety of skills and processes during their learning experience including spatial thinking, image construction, detecting patterns, making predictions and deducing the orientation of themselves. 3D geological models can reinforce spatial thinking strategies and encourage students to think about processes and properties, in turn helping the student to recognise pre-learnt geological principles in the field and to convert what they see at the surface into a picture of what is going on at depth. The British Geological Survey (BGS) has been producing digital 3D geological models for over 10 years. The models produced are revolutionising the working practices, data standards and products of the BGS. Sharing our geoscience information with academia is highlighted throughout the BGS strategy as is instilling practical skills in future geoscience professionals, such as model building and interpretation. In 2009 a project was launched to investigate the potential of the models as a teaching resource. The study included justifying if and how the models help students to learn, how models have been used historically, and how other forms of modelling are being used today. BGS now produce 3D geological models for use by anyone teaching or learning geoscience. They incorporate educational strategies that will develop geospatial skills and alleviate potential problems that some students experience. They are contained within contemporary case studies and show standard geological concepts, structures, sedimentary rocks, cross sections and field techniques. 3D geological models of the Isle of Wight and Ingleborough

  10. Preliminary investigations on 3D PIC simulation of DPHC structure using NEPTUNE3D code

    NASA Astrophysics Data System (ADS)

    Zhao, Hailong; Dong, Ye; Zhou, Haijing; Zou, Wenkang; Wang, Qiang

    2016-10-01

    Cubic region (34cm × 34cm × 18cm) including the double post-hole convolute (DPHC) structure was chosen to perform a series of fully 3D PIC simulations using NEPTUNE3D codes, massive data ( 200GB) could be acquired and solved in less than 5 hours. Cold-chamber tests were performed during which only cathode electron emission was considered without temperature rise or ion emission, current loss efficiency was estimated by comparisons between output magnetic field profiles with or without electron emission. PIC simulation results showed three stages of current transforming process with election emission in DPHC structure, the maximum ( 20%) current loss was 437kA at 15ns, while only 0.46% 0.48% was lost when driving current reached its peak. DPHC structure proved valuable functions during energy transform process in PTS facility, and NEPTUNE3D provided tools to explore this sophisticated physics. Project supported by the National Natural Science Foundation of China, Grant No. 11571293, 11505172.

  11. 3D for Geosciences: Interactive Tangibles and Virtual Models

    NASA Astrophysics Data System (ADS)

    Pippin, J. E.; Matheney, M.; Kitsch, N.; Rosado, G.; Thompson, Z.; Pierce, S. A.

    2016-12-01

    Point cloud processing provides a method of studying and modelling geologic features relevant to geoscience systems and processes. Here, software including Skanect, MeshLab, Blender, PDAL, and PCL are used in conjunction with 3D scanning hardware, including a Structure scanner and a Kinect camera, to create and analyze point cloud images of small scale topography, karst features, tunnels, and structures at high resolution. This project successfully scanned internal karst features ranging from small stalactites to large rooms, as well as an external waterfall feature. For comparison purposes, multiple scans of the same object were merged into single object files both automatically, using commercial software, and manually using open source libraries and code. Files with format .ply were manually converted into numeric data sets to be analyzed for similar regions between files in order to match them together. We can assume a numeric process would be more powerful and efficient than the manual method, however it could lack other useful features that GUI's may have. The digital models have applications in mining as efficient means of replacing topography functions such as measuring distances and areas. Additionally, it is possible to make simulation models such as drilling templates and calculations related to 3D spaces. Advantages of using methods described here for these procedures include the relatively quick time to obtain data and the easy transport of the equipment. With regard to openpit mining, obtaining 3D images of large surfaces and with precision would be a high value tool by georeferencing scan data to interactive maps. The digital 3D images obtained from scans may be saved as printable files to create physical 3D-printable models to create tangible objects based on scientific information, as well as digital "worlds" able to be navigated virtually. The data, models, and algorithms explored here can be used to convey complex scientific ideas to a range of

  12. Anatomy-based 3D skeleton extraction from femur model.

    PubMed

    Gharenazifam, Mina; Arbabi, Ehsan

    2014-11-01

    Using 3D models of bones can highly improve accuracy and reliability of orthopaedic evaluation. However, it may impose excessive computational load. This article proposes a fully automatic method for extracting a compact model of the femur from its 3D model. The proposed method works by extracting a 3D skeleton based on the clinical parameters of the femur. Therefore, in addition to summarizing a 3D model of the bone, the extracted skeleton would preserve important clinical and anatomical information. The proposed method has been applied on 3D models of 10 femurs and the results have been evaluated for different resolutions of data.

  13. Object-oriented urban 3D spatial data model organization method

    NASA Astrophysics Data System (ADS)

    Li, Jing-wen; Li, Wen-qing; Lv, Nan; Su, Tao

    2015-12-01

    This paper combined the 3d data model with object-oriented organization method, put forward the model of 3d data based on object-oriented method, implemented the city 3d model to quickly build logical semantic expression and model, solved the city 3d spatial information representation problem of the same location with multiple property and the same property with multiple locations, designed the space object structure of point, line, polygon, body for city of 3d spatial database, and provided a new thought and method for the city 3d GIS model and organization management.

  14. An in-depth spectroscopic examination of molecular bands from 3D hydrodynamical model atmospheres. II. Carbon-enhanced metal-poor 3D model atmospheres

    NASA Astrophysics Data System (ADS)

    Gallagher, A. J.; Caffau, E.; Bonifacio, P.; Ludwig, H.-G.; Steffen, M.; Homeier, D.; Plez, B.

    2017-02-01

    Context. Tighter constraints on metal-poor stars we observe are needed to better understand the chemical processes of the early Universe. Computing a stellar spectrum in 3D allows one to model complex stellar behaviours, which cannot be replicated in 1D. Aims: We examine the effect that the intrinsic CNO abundances have on a 3D model structure and the resulting 3D spectrum synthesis. Methods: Model atmospheres were computed in 3D for three distinct CNO chemical compositions using the CO5BOLD model atmosphere code, and their internal structures were examined. Synthetic spectra were computed from these models using Linfor3D and they were compared. New 3D abundance corrections for the G-band and a selection of UV OH lines were also computed. Results: The varying CNO abundances change the metal content of the 3D models. This had an effect on the model structure and the resulting synthesis. However, it was found that the C/O ratio had a larger effect than the overall metal content of a model. Conclusions: Our results suggest that varying the C/O ratio has a substantial impact on the internal structure of the 3D model, even in the hot turn-off star models explored here. This suggests that bespoke 3D models, for specific CNO abundances should be sought. Such effects are not seen in 1D at these temperature regimes.

  15. The deep crustal structure of the mafic-ultramafic Seiland Igneous Province of Norway from 3-D gravity modelling and geological implications

    NASA Astrophysics Data System (ADS)

    Pastore, Zeudia; Fichler, Christine; McEnroe, Suzanne A.

    2016-12-01

    The Seiland Igneous Province (SIP) is the largest complex of mafic and ultramafic intrusions in northern Fennoscandia intruded at ca. 580-560 Ma. The depth extent and the deep structure of the SIP are mainly unknown apart from three profiles modelled by gravity and refraction seismic data. Utilizing 3-D gravity modelling, a complex model of the deep subsurface structure of the SIP has been developed. The structure is presented in a multiprofile model ranging from the surface to the Moho. The mafic/ultramafic rocks of the SIP are modelled with densities of 3100 and 3300 kg m-3, the surrounding rocks by densities of 2700 and 2900 kg m-3 for upper and lower crust, respectively. This density model explains the pronounced positive Bouguer gravity anomaly of up to 100 mGal above background. Its minimum volume is estimated from the subsurface model to 17 000 km3 and as such we revise downwards the earlier estimations of 25 000 km3. The new subsurface model suggests that most of the SIP has a thickness between 2 and 4 km. An area with roots in an annular pattern is found and two deep-reaching roots have been identified located below the islands of Seiland and Sørøy. The depth of these roots is estimated to approximatively 9 km. The SIP is presently interpreted to be in the Caledonian Kalak Nappe Complex and the roots depth constrains its minimum thickness which is larger than earlier estimated. Furthermore, the rather undisturbed shape of the annular root pattern indicates that the SIP has not been subjected to strong tectonic reworking during the Caledonian orogeny.

  16. 3D Modeling Techniques for Print and Digital Media

    NASA Astrophysics Data System (ADS)

    Stephens, Megan Ashley

    In developing my thesis, I looked to gain skills using ZBrush to create 3D models, 3D scanning, and 3D printing. The models created compared the hearts of several vertebrates and were intended for students attending Comparative Vertebrate Anatomy. I used several resources to create a model of the human heart and was able to work from life while creating heart models from other vertebrates. I successfully learned ZBrush and 3D scanning, and successfully printed 3D heart models. ZBrush allowed me to create several intricate models for use in both animation and print media. The 3D scanning technique did not fit my needs for the project, but may be of use for later projects. I was able to 3D print using two different techniques as well.

  17. 3D cartographic modeling of the Alpine arc

    NASA Astrophysics Data System (ADS)

    Vouillamoz, Naomi; Sue, Christian; Champagnac, Jean-Daniel; Calcagno, Philippe

    2012-12-01

    We built a 3D cartography of the Alpine arc, a highly non-cylindrical mountain belt, using the 3D GeoModeller of the BRGM (French geological survey). The model allows to handle the large-scale 3D structure of seventeen major crustal units of the belt (from the lower crust to the sedimentary cover nappes), and two main discontinuities (the Insubric Line and the Crustal Penninic Front). It provides a unique document to better understand their structural relationships and to produce new sections. The study area comprises the western Alpine arc, from the Jura to the Northwest, up to the Bergell granite intrusion and the Lepontine Dome to the East, and is limited to the South by the Ligurian basin. The model is limited vertically 10 km above sea level at the top, and the moho interface at the bottom. We discarded the structural relationships between the Alps sensus stricto and the surrounding geodynamic systems such as the Rhine graben or the connection with the Apennines. The 3D-model is based on the global integration of various data such as the DEM of the Alps, the moho isobaths, the simplified geological and tectonic maps of the belt, the crustal cross-sections ECORS-CROP and NFP-20, and complementary cross-sections specifically built to precise local complexities. The database has first been integrated in a GIS-project to prepare their implementation in the GeoModeller, by homogenizing the different spatial referencing systems. The global model is finally interpolated from all these data, using the potential field method. The final document is a new tri-dimensional cartography that would be used as input for further alpine studies.

  18. Complete Tem-Tomography: 3D Structure of Gems Cluster

    NASA Technical Reports Server (NTRS)

    Matsuno, J.; Miyake, A.; Tsuchiyama, A.; Messenger, S.; Nakamura-Messenger, K.

    2015-01-01

    GEMS (glass with embedded metal and sulfide) grains in interplanetary dust particles (IDPs) are considered to be one of the ubiquitous and fundamental building blocks of solids in the Solar System. They have been considered to be interstellar silicate dust that survived various metamorphism or alteration processes in the protoplanetary disk but the elemental and isotopic composition measurements suggest that most of them have been formed in the protoplanetary disk as condensates from high temperature gas. This formation model is also supported by the formation of GEMS-like grains with respect to the size, mineral assemblage, texture and infrared spectrum by condensation experiments from mean GEMS composition materials. Previous GEMS studies were performed only with 2D observation by transmission electron microscopy (TEM) or scanning TEM (STEM). However, the 3D shape and structure of GEMS grains and the spatial distribution of Fe/FeS's has critical information about their formation and origin. Recently, the 3D structure of GEMS grains in ultrathin sections of cluster IDPs was revealed by electron tomography using a TEM/STEM (JEM-2100F, JEOL). However, CT images of thin sections mounted on Cu grids acquired by conventional TEM-tomography are limited to low tilt angles (e. g., less than absolute value of 75 deg. In fact, previous 3D TEM observations of GEMS were affected by some artifacts related to the limited tilt range in the TEM used. Complete tomographic images should be acquired by rotating the sample tilt angle over a range of more than absolute value of 80 deg otherwise the CT images lose their correct structures. In order to constrain the origin and formation process of GEMS grains more clearly, we performed complete electron tomography for GEMS grains. Here we report the sample preparation method we have developed for this study, and the preliminary results.

  19. Semiautomatic approaches to account for 3-D distortion of the electric field from local, near-surface structures in 3-D resistivity inversions of 3-D regional magnetotelluric data

    USGS Publications Warehouse

    Rodriguez, Brian D.

    2017-03-31

    This report summarizes the results of three-dimensional (3-D) resistivity inversion simulations that were performed to account for local 3-D distortion of the electric field in the presence of 3-D regional structure, without any a priori information on the actual 3-D distribution of the known subsurface geology. The methodology used a 3-D geologic model to create a 3-D resistivity forward (“known”) model that depicted the subsurface resistivity structure expected for the input geologic configuration. The calculated magnetotelluric response of the modeled resistivity structure was assumed to represent observed magnetotelluric data and was subsequently used as input into a 3-D resistivity inverse model that used an iterative 3-D algorithm to estimate 3-D distortions without any a priori geologic information. A publicly available inversion code, WSINV3DMT, was used for all of the simulated inversions, initially using the default parameters, and subsequently using adjusted inversion parameters. A semiautomatic approach of accounting for the static shift using various selections of the highest frequencies and initial models was also tested. The resulting 3-D resistivity inversion simulation was compared to the “known” model and the results evaluated. The inversion approach that produced the lowest misfit to the various local 3-D distortions was an inversion that employed an initial model volume resistivity that was nearest to the maximum resistivities in the near-surface layer.

  20. Structural insights of JAK2 inhibitors: pharmacophore modeling and ligand-based 3D-QSAR studies of pyrido-indole derivatives.

    PubMed

    Gade, Deepak Reddy; Kunala, Pavan; Raavi, Divya; Reddy, Pavan Kumar K; Prasad, Rajendra V V S

    2015-04-01

    In this study we have performed pharmacophore modeling and built a 3D QSAR model for pyrido-indole derivatives as Janus Kinase 2 inhibitors. An efficient pharmacophore has been identified from a data set of 51 molecules and the identified pharmacophore hypothesis consisted of one hydrogen bond acceptor, two hydrogen bond donors and three aromatic rings, i.e. ADDRRR. A powerful 3D-QSAR model has also been constructed by employing Partial Least Square regression analysis with a regression coefficient of 0.97 (R(2)) and Q(2) of 0.95, and Pearson-R of 0.98.

  1. 3D modeling of metallic grain growth

    SciTech Connect

    George, D.; Carlson, N.; Gammel, J.T.; Kuprat, A.

    1999-06-01

    This paper will describe simulating metallic grain growth using the Gradient Weighted Moving Finite Elements code, GRAIN3D. The authors also describe the set of mesh topology change operations developed to respond to changes in the physical topology such as the collapse of grains and to maintain uniform calculational mesh quality. Validation of the method is demonstrated by comparison to analytic calculations. The authors present results of multigrain simulations where grain boundaries evolve by mean curvature motion and include results which incorporate grain boundary orientation dependence.

  2. The 3D rocket combustor acoustics model

    NASA Technical Reports Server (NTRS)

    Priem, Richard J.; Breisacher, Kevin J.

    1992-01-01

    The theory and procedures for determining the characteristics of pressure oscillations in rocket engines with prescribed burning rate oscillations are presented. Analyses including radial and hub baffles and absorbers can be performed in one, two, and three dimensions. Pressure and velocity oscillations calculated using this procedure are presented for the SSME to show the influence of baffles and absorbers on the burning rate oscillations required to achieve neutral stability. Comparisons are made between the results obtained utilizing 1-D, 2-D, and 3-D assumptions with regards to capturing the physical phenomena of interest and computational requirements.

  3. Finding Organized Structures in 3-D LADAR Data

    DTIC Science & Technology

    2004-12-01

    work exists also on how to extract planar and linear objects from scattered 3-D point clouds , see for example [5], [6]. Methods were even proposed to...of structure detection and segmentation from 3-D point clouds collected from a single sensor location or integrated from multiple locations. In [2...primitives to point clouds are difficult to use practically for large data sets containing multiple complex structures, in opposition to multiple planar

  4. Evaluation of 3D Printer Accuracy in Producing Fractal Structure.

    PubMed

    Kikegawa, Kana; Takamatsu, Kyuuichirou; Kawakami, Masaru; Furukawa, Hidemitsu; Mayama, Hiroyuki; Nonomura, Yoshimune

    2017-01-01

    Hierarchical structures, also known as fractal structures, exhibit advantageous material properties, such as water- and oil-repellency as well as other useful optical characteristics, owing to its self-similarity. Various methods have been developed for producing hierarchical geometrical structures. Recently, fractal structures have been manufactured using a 3D printing technique that involves computer-aided design data. In this study, we confirmed the accuracy of geometrical structures when Koch curve-like fractal structures with zero to three generations were printed using a 3D printer. The fractal dimension was analyzed using a box-counting method. This analysis indicated that the fractal dimension of the third generation hierarchical structure was approximately the same as that of the ideal Koch curve. These findings demonstrate that the design and production of fractal structures can be controlled using a 3D printer. Although the interior angle deviated from the ideal value, the side length could be precisely controlled.

  5. Elastic wave modelling in 3D heterogeneous media: 3D grid method

    NASA Astrophysics Data System (ADS)

    Jianfeng, Zhang; Tielin, Liu

    2002-09-01

    We present a new numerical technique for elastic wave modelling in 3D heterogeneous media with surface topography, which is called the 3D grid method in this paper. This work is an extension of the 2D grid method that models P-SV wave propagation in 2D heterogeneous media. Similar to the finite-element method in the discretization of a numerical mesh, the proposed scheme is flexible in incorporating surface topography and curved interfaces; moreover it satisfies the free-surface boundary conditions of 3D topography naturally. The algorithm, developed from a parsimonious staggered-grid scheme, solves the problem using integral equilibrium around each node, instead of satisfying elastodynamic differential equations at each node as in the conventional finite-difference method. The computational cost and memory requirements for the proposed scheme are approximately the same as those used by the same order finite-difference method. In this paper, a mixed tetrahedral and parallelepiped grid method is presented; and the numerical dispersion and stability criteria on the tetrahedral grid method and parallelepiped grid method are discussed in detail. The proposed scheme is successfully tested against an analytical solution for the 3D Lamb problem and a solution of the boundary method for the diffraction of a hemispherical crater. Moreover, examples of surface-wave propagation in an elastic half-space with a semi-cylindrical trench on the surface and 3D plane-layered model are presented.

  6. Diagnosis and control of 3D elastic mechanical structures

    NASA Astrophysics Data System (ADS)

    Krajcin, Idriz; Soeffker, Dirk

    2005-05-01

    In this paper, a model-based approach for fault detection and vibration control of flexible structures is proposed and applied to 3D-structures. Faults like cracks or impacts acting on a flexible structure are considered as unknown inputs acting on the structure. The Proportional-Integral-Observer (PI-Observer) is used to estimate the system states as well as unknown inputs acting on a system. Also the effects of structural changes are understood as external effects (related to the unchanged structure) and are considered as fictitious external forces or moments. The paper deals with the design of the PI-Observer for practical applications when measurement noise and model uncertainties are present and shows its performance in experimental results. As examples, impacts acting upon a one side clamped elastic beam and on a thin plate structure are estimated using displacement or strain measurements. To control the vibration of the flexible plate, two piezoelectric patches bonded on the structure are used as actuators. The control algorithm introduced in this contribution contains a state feedback control and additionally a disturbance rejection. The disturbances are estimated using the PI-Observer. Experimental results show the performance and the robustness properties of the control strategy for the vibration control of a very thin plate.

  7. Direct-Write 3D Nanoprinting of Plasmonic Structures.

    PubMed

    Winkler, Robert; Schmidt, Franz-Philipp; Haselmann, Ulrich; Fowlkes, Jason D; Lewis, Brett B; Kothleitner, Gerald; Rack, Philip D; Plank, Harald

    2017-03-08

    During the past decade, significant progress has been made in the field of resonant optics ranging from fundamental aspects to concrete applications. While several techniques have been introduced for the fabrication of highly defined metallic nanostructures, the synthesis of complex, free-standing three-dimensional (3D) structures is still an intriguing, but so far intractable, challenge. In this study, we demonstrate a 3D direct-write synthesis approach that addresses this challenge. Specifically, we succeeded in the direct-write fabrication of 3D nanoarchitectures via electron-stimulated reactions, which are applicable on virtually any material and surface morphology. By that, complex 3D nanostructures composed of highly compact, pure gold can be fabricated, which reveal strong plasmonic activity and pave the way for a new generation of 3D nanoplasmonic architectures that can be printed on-demand.

  8. Direct-Write 3D Nanoprinting of Plasmonic Structures

    SciTech Connect

    Winkler, Robert; Schmidt, Franz-Philipp; Haselmann, Ulrich; Fowlkes, Jason D.; Lewis, Brett B.; Kothleitner, Gerald; Rack, Philip D.; Plank, Harald

    2016-11-23

    During the past decade, significant progress has been made in the field of resonant optics ranging from fundamental aspects to concrete applications. And while several techniques have been introduced for the fabrication of highly defined metallic nanostructures, the synthesis of complex, free-standing three-dimensional (3D) structures is still an intriguing, but so far intractable, challenge. Here, we demonstrate a 3D direct-write synthesis approach that addresses this challenge. Specifically, we succeeded in the direct-write fabrication of 3D nanoarchitectures via electron-stimulated reactions, which are applicable on virtually any material and surface morphology. Furthermore, by that, complex 3D nanostructures composed of highly compact, pure gold can be fabricated, which reveal strong plasmonic activity and pave the way for a new generation of 3D nanoplasmonic architectures that can be printed on-demand.

  9. Direct-Write 3D Nanoprinting of Plasmonic Structures

    DOE PAGES

    Winkler, Robert; Schmidt, Franz-Philipp; Karl-Franzens Univ.; ...

    2016-11-23

    During the past decade, significant progress has been made in the field of resonant optics ranging from fundamental aspects to concrete applications. And while several techniques have been introduced for the fabrication of highly defined metallic nanostructures, the synthesis of complex, free-standing three-dimensional (3D) structures is still an intriguing, but so far intractable, challenge. Here, we demonstrate a 3D direct-write synthesis approach that addresses this challenge. Specifically, we succeeded in the direct-write fabrication of 3D nanoarchitectures via electron-stimulated reactions, which are applicable on virtually any material and surface morphology. Furthermore, by that, complex 3D nanostructures composed of highly compact, puremore » gold can be fabricated, which reveal strong plasmonic activity and pave the way for a new generation of 3D nanoplasmonic architectures that can be printed on-demand.« less

  10. 3D-Fun: predicting enzyme function from structure.

    PubMed

    von Grotthuss, Marcin; Plewczynski, Dariusz; Vriend, Gert; Rychlewski, Leszek

    2008-07-01

    The 'omics' revolution is causing a flurry of data that all needs to be annotated for it to become useful. Sequences of proteins of unknown function can be annotated with a putative function by comparing them with proteins of known function. This form of annotation is typically performed with BLAST or similar software. Structural genomics is nowadays also bringing us three dimensional structures of proteins with unknown function. We present here software that can be used when sequence comparisons fail to determine the function of a protein with known structure but unknown function. The software, called 3D-Fun, is implemented as a server that runs at several European institutes and is freely available for everybody at all these sites. The 3D-Fun servers accept protein coordinates in the standard PDB format and compare them with all known protein structures by 3D structural superposition using the 3D-Hit software. If structural hits are found with proteins with known function, these are listed together with their function and some vital comparison statistics. This is conceptually very similar in 3D to what BLAST does in 1D. Additionally, the superposition results are displayed using interactive graphics facilities. Currently, the 3D-Fun system only predicts enzyme function but an expanded version with Gene Ontology predictions will be available soon. The server can be accessed at http://3dfun.bioinfo.pl/ or at http://3dfun.cmbi.ru.nl/.

  11. 3D modeling based on CityEngine

    NASA Astrophysics Data System (ADS)

    Jia, Guangyin; Liao, Kaiju

    2017-03-01

    Currently, there are many 3D modeling softwares, like 3DMAX, AUTOCAD, and more populous BIM softwares represented by REVIT. CityEngine modeling software introduced in this paper can fully utilize the existing GIS data and combine other built models to make 3D modeling on internal and external part of buildings in a rapid and batch manner, so as to improve the 3D modeling efficiency.

  12. Modelling Polymer Deformation during 3D Printing

    NASA Astrophysics Data System (ADS)

    McIlroy, Claire; Olmsted, Peter

    Three-dimensional printing has the potential to transform manufacturing processes, yet improving the strength of printed parts, to equal that of traditionally-manufactured parts, remains an underlying issue. The fused deposition modelling technique involves melting a thermoplastic, followed by layer-by-layer extrusion to fabricate an object. The key to ensuring strength at the weld between layers is successful inter-diffusion. However, prior to welding, both the extrusion process and the cooling temperature profile can significantly deform the polymer micro-structure and, consequently, how well the polymers are able to ``re-entangle'' across the weld. In particular, polymer alignment in the flow can cause de-bonding of the layers and create defects. We have developed a simple model of the non-isothermal extrusion process to explore the effects that typical printing conditions and material rheology have on the conformation of a polymer melt. In particular, we incorporate both stretch and orientation using the Rolie-Poly constitutive equation to examine the melt structure as it flows through the nozzle, the subsequent alignment with the build plate and the resulting deformation due to the fixed nozzle height, which is typically less than the nozzle radius.

  13. When good statistical models of aquifer heterogeneity go right: The impact of aquifer permeability structures on 3D flow and transport

    NASA Astrophysics Data System (ADS)

    Jankovic, I.; Maghrebi, M.; Fiori, A.; Dagan, G.

    2017-02-01

    Natural gradient steady flow of mean velocity U takes place in heterogeneous aquifers of random logconductivity Y = lnK , characterized by the univariate PDF f(Y) and autocorrelation ρY. Solute transport is analyzed through the Breakthrough Curve (BTC) at planes at distance x from the injection plane. The study examines the impact of permeability structures sharing same f(Y) and ρY, but differing in higher order statistics (integral scales of variograms of Y classes) upon the numerical solution of flow and transport. Flow and transport are solved for 3D structures, rather than the 2D models adopted in most of previous works. We considered a few permeability structures, including the widely employed multi-Gaussian, the connected and disconnected fields introduced by Zinn and Harvey [2003] and a model characterized by equipartition of the correlation scale among Y values. We also consider the impact of statistical anisotropy of Y, the shape of ρY and local diffusion. The main finding is that unlike 2D, the prediction of the BTC of ergodic plumes by numerical and analytical models for different structures is quite robust, displaying a seemingly universal behavior, and can be used with confidence in applications. However, as a prerequisite the basic parameters KG (the geometric mean), σY2 (the logconductivity variance) and I (the horizontal integral scale of ρY) have to be identified from field data. The results suggest that narrowing down the gap between the BTCs in applications can be achieved by obtaining Kef (the effective conductivity) or U independently (e.g. by pumping tests), rather than attempting to characterize the permeability structure beyond f(Y) and ρY.

  14. Source inversion analysis of the 2011 Tohoku-Oki earthquake using Green's functions calculated from a 3-D heterogeneous structure model

    NASA Astrophysics Data System (ADS)

    Suzuki, W.; Aoi, S.; Maeda, T.; Sekiguchi, H.; Kunugi, T.

    2013-12-01

    Source inversion analysis using near-source strong-motion records with an assumption of 1-D underground structure models has revealed the overall characteristics of the rupture process of the 2011 Tohoku-Oki mega-thrust earthquake. This assumption for the structure model is acceptable because the seismic waves radiated during the Tohoku-Oki event were rich in the very-low-frequency contents lower than 0.05 Hz, which are less affected by the small-scale heterogeneous structure. The analysis using more reliable Green's functions even in the higher-frequency range considering complex structure of the subduction zone will illuminate more detailed rupture process in space and time and the transition of the frequency dependence of the wave radiation for the Tohoku-Oki earthquake. In this study, we calculate the near-source Green's functions using a 3-D underground structure model and perform the source inversion analysis using them. The 3-D underground structure model used in this study is the Japan Integrated Velocity Structure Model (Headquarters for Earthquake Research Promotion, 2012). A curved fault model on the Pacific plate interface is discretized into 287 subfaults at ~20 km interval. The Green's functions are calculated using GMS (Aoi et al., 2004), which is a simulation program package for the seismic wave field by the finite difference method using discontinuous grids (Aoi and Fujiwara, 1999). Computational region is 136-146.2E in longitude, 34-41.6N in latitude, and 0-100 km in depth. The horizontal and vertical grid intervals are 200 m and 100 m, respectively, for the shallower region and those for the deeper region are tripled. The number of the total grids is 2.1 billion. We derive 300-s records by calculating 36,000 steps with a time interval of 0.0083 second (120 Hz sampling). It takes nearly one hour to compute one case using 48 Graphics Processing Units (GPU) on TSUBAME2.0 supercomputer owned by Tokyo Institute of Technology. In total, 574 cases are

  15. 3D Geological modelling - towards a European level infrastructure

    NASA Astrophysics Data System (ADS)

    Lee, Kathryn A.; van der Krogt, Rob; Busschers, Freek S.

    2013-04-01

    The joint European Geological Surveys are preparing the ground for a "European Geological Data Infrastructure" (EGDI), under the framework of the FP7-project EGDI-Scope. This scoping study, started in June 2012, for a pan-European e-Infrastructure is based on the successes of earlier joint projects including 'OneGeology-Europe' and aims to provide the backbone for serving interoperable, geological data currently held by European Geological Surveys. Also data from past, ongoing and future European projects will be incorporated. The scope will include an investigation of the functional and technical requirements for serving 3D geological models and will look to research the potential for providing a framework to integrate models at different scales, and form a structure for enabling the development of new and innovative model delivery mechanisms. The EGDI-scope project encourages pan-European inter-disciplinary collaboration between all European Geological Surveys. It aims to enhance emerging web based technologies that will facilitate the delivery of geological data to user communities involved in European policy making and international industry, but also to geoscientific research communities and the general public. Therefore, stakeholder input and communication is imperative to the success, as is the collaboration with all the Geological Surveys of Europe. The most important functional and technical requirements for delivery of such information at pan-European level will be derived from exchanges with relevant European stakeholder representatives and providers of geological data. For handling and delivering 3D geological model data the project will need to address a number of strategic issues: • Which are the most important issues and queries for the relevant stakeholders, requiring 3D geological models? How can this be translated to functional requirements for development and design of an integrated European application? • How to handle the very large

  16. Genome3D: exploiting structure to help users understand their sequences

    PubMed Central

    Lewis, Tony E.; Sillitoe, Ian; Andreeva, Antonina; Blundell, Tom L.; Buchan, Daniel W.A.; Chothia, Cyrus; Cozzetto, Domenico; Dana, José M.; Filippis, Ioannis; Gough, Julian; Jones, David T.; Kelley, Lawrence A.; Kleywegt, Gerard J.; Minneci, Federico; Mistry, Jaina; Murzin, Alexey G.; Ochoa-Montaño, Bernardo; Oates, Matt E.; Punta, Marco; Rackham, Owen J.L.; Stahlhacke, Jonathan; Sternberg, Michael J.E.; Velankar, Sameer; Orengo, Christine

    2015-01-01

    Genome3D (http://www.genome3d.eu) is a collaborative resource that provides predicted domain annotations and structural models for key sequences. Since introducing Genome3D in a previous NAR paper, we have substantially extended and improved the resource. We have annotated representatives from Pfam families to improve coverage of diverse sequences and added a fast sequence search to the website to allow users to find Genome3D-annotated sequences similar to their own. We have improved and extended the Genome3D data, enlarging the source data set from three model organisms to 10, and adding VIVACE, a resource new to Genome3D. We have analysed and updated Genome3D's SCOP/CATH mapping. Finally, we have improved the superposition tools, which now give users a more powerful interface for investigating similarities and differences between structural models. PMID:25348407

  17. 3-d Periodic Packaging: Sodalite, a Model System

    DTIC Science & Technology

    1992-05-15

    to 05-31-92 4. TITLE AND SUBTITLE S. FUNDING NUMBERS 3-d Periodic Packaging: N00014-90-J-1159 Sodalite , A Model System 6. AUTHOR(S) G.D. Stucky, V.I...assembly of confined atomic and molecular arrays. Sodalite , one of the simplest zeolite analogue structures with a 60 atom cage can be synthesized with...structure of both the frameworks and the clusters within the cages of sodalite structural analogues can be precisely determined. In addition to new

  18. 3-D Periodic Packaging: Sodalite, a Model System

    DTIC Science & Technology

    1992-05-15

    hfww 05-15-92 Technical 06-1-91 o 05-31-92 ,mA AMU SUBSTIl SI. FUNDING NUMBUS 3-d Periodic Packaging: Sodalite , A Model System N00014-81-K-0598 AUTNO(S...considerable latitude in the assembly of confined atomic and molecular arrays. Sodalite , one of the simplest zeolite analogue structures with a 60 atom...framework electric field. The structure of both the fiameworks and the clusters within the cages of sodalite structural analogues can be precisely

  19. CH5M3D: an HTML5 program for creating 3D molecular structures.

    PubMed

    Earley, Clarke W

    2013-11-18

    While a number of programs and web-based applications are available for the interactive display of 3-dimensional molecular structures, few of these provide the ability to edit these structures. For this reason, we have developed a library written in JavaScript to allow for the simple creation of web-based applications that should run on any browser capable of rendering HTML5 web pages. While our primary interest in developing this application was for educational use, it may also prove useful to researchers who want a light-weight application for viewing and editing small molecular structures. Molecular compounds are drawn on the HTML5 Canvas element, with the JavaScript code making use of standard techniques to allow display of three-dimensional structures on a two-dimensional canvas. Information about the structure (bond lengths, bond angles, and dihedral angles) can be obtained using a mouse or other pointing device. Both atoms and bonds can be added or deleted, and rotation about bonds is allowed. Routines are provided to read structures either from the web server or from the user's computer, and creation of galleries of structures can be accomplished with only a few lines of code. Documentation and examples are provided to demonstrate how users can access all of the molecular information for creation of web pages with more advanced features. A light-weight (≈ 75 kb) JavaScript library has been made available that allows for the simple creation of web pages containing interactive 3-dimensional molecular structures. Although this library is designed to create web pages, a web server is not required. Installation on a web server is straightforward and does not require any server-side modules or special permissions. The ch5m3d.js library has been released under the GNU GPL version 3 open-source license and is available from http://sourceforge.net/projects/ch5m3d/.

  20. 3D model of the Bernese Part of the Swiss Molasse Basin: visualization of uncertainties in a 3D model

    NASA Astrophysics Data System (ADS)

    Mock, Samuel; Allenbach, Robin; Reynolds, Lance; Wehrens, Philip; Kurmann-Matzenauer, Eva; Kuhn, Pascal; Michael, Salomè; Di Tommaso, Gennaro; Herwegh, Marco

    2016-04-01

    The Swiss Molasse Basin comprises the western and central part of the North Alpine Foreland Basin. In recent years it has come under closer scrutiny due to its promising geopotentials such as geothermal energy and CO2 sequestration. In order to adress these topics good knowledge of the subsurface is a key prerequisite. For that matter, geological 3D models serve as valuable tools. In collaboration with the Swiss Geological Survey (swisstopo) and as part of the project GeoMol CH, a geological 3D model of the Swiss Molasse Basin in the Canton of Bern has been built. The model covers an area of 1810 km2and reaches depth of up to 6.7 km. It comprises 10 major Cenozoic and Mesozoic units and numerous faults. The 3D model is mainly based on 2D seismic data complemented by information from few deep wells. Additionally, data from geological maps and profiles were used for refinement at shallow depths. In total, 1163 km of reflection seismic data, along 77 seismic lines, have been interpreted by different authors with respect to stratigraphy and structures. Both, horizons and faults, have been interpreted in 2D and modelled in 3D using IHS's Kingdom Suite and Midland Valley's MOVE software packages, respectively. Given the variable degree of subsurface information available, each 3D model is subject of uncertainty. With the primary input data coming from interpretation of reflection seismic data, a variety of uncertainties comes into play. Some of them are difficult to address (e.g. author's style of interpretation) while others can be quantified (e.g. mis-tie correction, well-tie). An important source of uncertainties is the quality of seismic data; this affects the traceability and lateral continuation of seismic reflectors. By defining quality classes we can semi-quantify this source of uncertainty. In order to visualize the quality and density of the input data in a meaningful way, we introduce quality-weighted data density maps. In combination with the geological 3D

  1. Single-Tooth Modeling for 3D Dental Model

    PubMed Central

    Yuan, Tianran; Liao, Wenhe; Dai, Ning; Cheng, Xiaosheng; Yu, Qing

    2010-01-01

    An integrated single-tooth modeling scheme is proposed for the 3D dental model acquired by optical digitizers. The cores of the modeling scheme are fusion regions extraction, single tooth shape restoration, and single tooth separation. According to the “valley” shape-like characters of the fusion regions between two adjoining teeth, the regions of the 3D dental model are analyzed and classified based on the minimum curvatures of the surface. The single tooth shape is restored according to the bioinformation along the hole boundary, which is generated after the fusion region being removed. By using the extracted boundary from the blending regions between the teeth and soft tissues as reference, the teeth can be separated from the 3D dental model one by one correctly. Experimental results show that the proposed method can achieve satisfying modeling results with high-degree approximation of the real tooth and meet the requirements of clinical oral medicine. PMID:20689718

  2. 3D-model of complex km-scale fold structures using laserscanning images: The Achensee region, western Northern Calcareous Alps, Austria

    NASA Astrophysics Data System (ADS)

    Ortner, H.; Gruber, A.

    2012-04-01

    The Northern Calcareous Alps (NCA) are a fold-and-thrust belt built by Permomesozoic rocks. It was affected by Early Jurassic rifting prior to Late Creatceous stacking of thrust sheets. The inversion of Jurassic basins resulted in complex fold structures. One of the enigmatic areas is the Achensee region, where a major kilometric W-E trending anticline-syncline system (Montschein-anticline, Karwendel-syncline) is offset to the north east of lake Achensee (Guffert-anticline, Thiersee syncline). The anticlines and synclines west and east of the transfer zone are recumbent, but no thrust is visible. In the transfer zone, the axis of the anticline curves to a N-S orientation (Unnutz anticline), whereas the syncline evolves to a thrust with 5km offset in E-W cross section (Achental thrust) that superimposes Triassic on Cretaceous rocks. The 3D-model in this low-budget project was constructed to understand the kinematic evolution of the fold and thrust system. Input data were: (1) a tectonic map with a dense network of orientation data, (2) a map of the trace of bedding mapped from 1m resolution laserscanning images, (3) a DEM with approximately 30m resolution.(1) and (2) were prepared in a GIS system, and then imported into the Midland Valleys Move software. Our intention was to create a data-oriented model, to prevent any model-induced bias. Thrust planes were constructed using the intersection lines with the DEM. Bedding in folds was modelled by extruding the intersection lines with the DEM parallel to the fold axis. In both cases errors were introduced into the model as the DEM has not enough resolution. Orientation data are displayed as discs in 3D space. The 3D-model shows that the Achental thrust cuts progressively into deeper structural levels of the Unnutz anticline to the south, therefore the thrust dips shallower to the south than the fold axis. Therefore the Achental thrust superimposes pre-existing folds onto the footwall toward the north, as established

  3. Protein 3D Structure Computed from Evolutionary Sequence Variation

    PubMed Central

    Sheridan, Robert; Hopf, Thomas A.; Pagnani, Andrea; Zecchina, Riccardo; Sander, Chris

    2011-01-01

    The evolutionary trajectory of a protein through sequence space is constrained by its function. Collections of sequence homologs record the outcomes of millions of evolutionary experiments in which the protein evolves according to these constraints. Deciphering the evolutionary record held in these sequences and exploiting it for predictive and engineering purposes presents a formidable challenge. The potential benefit of solving this challenge is amplified by the advent of inexpensive high-throughput genomic sequencing. In this paper we ask whether we can infer evolutionary constraints from a set of sequence homologs of a protein. The challenge is to distinguish true co-evolution couplings from the noisy set of observed correlations. We address this challenge using a maximum entropy model of the protein sequence, constrained by the statistics of the multiple sequence alignment, to infer residue pair couplings. Surprisingly, we find that the strength of these inferred couplings is an excellent predictor of residue-residue proximity in folded structures. Indeed, the top-scoring residue couplings are sufficiently accurate and well-distributed to define the 3D protein fold with remarkable accuracy. We quantify this observation by computing, from sequence alone, all-atom 3D structures of fifteen test proteins from different fold classes, ranging in size from 50 to 260 residues., including a G-protein coupled receptor. These blinded inferences are de novo, i.e., they do not use homology modeling or sequence-similar fragments from known structures. The co-evolution signals provide sufficient information to determine accurate 3D protein structure to 2.7–4.8 Å Cα-RMSD error relative to the observed structure, over at least two-thirds of the protein (method called EVfold, details at http://EVfold.org). This discovery provides insight into essential interactions constraining protein evolution and will facilitate a comprehensive survey of the universe of protein

  4. Protein 3D structure computed from evolutionary sequence variation.

    PubMed

    Marks, Debora S; Colwell, Lucy J; Sheridan, Robert; Hopf, Thomas A; Pagnani, Andrea; Zecchina, Riccardo; Sander, Chris

    2011-01-01

    The evolutionary trajectory of a protein through sequence space is constrained by its function. Collections of sequence homologs record the outcomes of millions of evolutionary experiments in which the protein evolves according to these constraints. Deciphering the evolutionary record held in these sequences and exploiting it for predictive and engineering purposes presents a formidable challenge. The potential benefit of solving this challenge is amplified by the advent of inexpensive high-throughput genomic sequencing.In this paper we ask whether we can infer evolutionary constraints from a set of sequence homologs of a protein. The challenge is to distinguish true co-evolution couplings from the noisy set of observed correlations. We address this challenge using a maximum entropy model of the protein sequence, constrained by the statistics of the multiple sequence alignment, to infer residue pair couplings. Surprisingly, we find that the strength of these inferred couplings is an excellent predictor of residue-residue proximity in folded structures. Indeed, the top-scoring residue couplings are sufficiently accurate and well-distributed to define the 3D protein fold with remarkable accuracy.We quantify this observation by computing, from sequence alone, all-atom 3D structures of fifteen test proteins from different fold classes, ranging in size from 50 to 260 residues, including a G-protein coupled receptor. These blinded inferences are de novo, i.e., they do not use homology modeling or sequence-similar fragments from known structures. The co-evolution signals provide sufficient information to determine accurate 3D protein structure to 2.7-4.8 Å C(α)-RMSD error relative to the observed structure, over at least two-thirds of the protein (method called EVfold, details at http://EVfold.org). This discovery provides insight into essential interactions constraining protein evolution and will facilitate a comprehensive survey of the universe of protein structures

  5. Verification of a Flow3d Mathematical Model by a Physical Hydraulic Model of a Turbine Intake Structure of a Small Hydropower Plant and a Practical Use of the Mathematical Model

    NASA Astrophysics Data System (ADS)

    Vosnjak, S.; Mlacnik, J.

    2009-04-01

    The Drava Power Plants Utility company is the owner of all hydropower plants on the Drava River, Slovenia. On the flood waves relief structure of the Zlatoličje HPP headrace channel the construction of a turbine intake structure for the Melje small hydropower plant is planned. The Melje small HPP shall exploit the biological minimum discharge for electricity production. Since the structure shall be small, the price of a physical hydraulic model research, in comparison with the price of the structure itself, would be too high. Consequently, the client decided to test the designed structure in the cheapest possible way and ordered a 3D mathematical model of the turbine intake structure. By this mathematical model the designed form of the intake structure should be verified, or, in case of non-compliance, a modified form of such structure which would meet the required modes of the SHPP operation should be proposed. Since such a 3D mathematical model hasn't been used for a hydraulic modelling of this type yet, the project performers were slightly mistrustful of the results obtained by it. Regarding our long years' experiences with physical modelling we decided to construct also a physical hydraulic model in order to be able to verify the designed form of the intake structure and then to use the results for the 3D mathematical model calibration. A partial physical hydraulic model was constructed in the Laboratory for Hydraulic Research in Ljubljana in a model scale of 1:20. For construction and implementation of all the necessary research only 30 days were needed. Simultaneously with the physical model all the preparatory arrangements for the geometry of the mathematical model were going on. During the further development of the mathematical model, also some additional researches on the physical model were performed. Considering the time needed to fully establish the functionality of the mathematical model, it showed up to be very time consuming even in comparison to

  6. Structural analysis of tropical cyclone using INSAT-3D observations

    NASA Astrophysics Data System (ADS)

    Jaiswal, Neeru; Kishtawal, C. M.

    2016-05-01

    The continuous observations from visible and thermal infrared (TIR) channels of geostationary satellites are highly useful for obtaining the features associated with the shape and dynamics of cloud structures within the tropical cyclones (TCs). As TC develops from an unstructured cloud cluster and intensifies, the cloud structures become more axisymmetric around the centre of the TC. To better understand the structure of TC during different stages of its evolution i.e. from its cyclogenesis to maturity and dissipation, the continuous satellite observations plays a key role. The high spatial and temporal resolution observations from geostationary satellites are very useful in order to analyze the cloud organization during the cyclogenesis. The gradient of the brightness temperatures measures the level of symmetry of each structure, which characterizes the degree of cloud organization of the TC. In the present work, the structural analysis of TC during its life period using the observations from Indian geostationary satellite INSAT-3D has been discussed. The visible and TIR observations from INSAT-3D satellite were used to fix the center position of the cyclone which is an input for the cyclone track and intensity prediction models. This data is also used to estimate the intensity of cyclone in the advanced Dvorak technique (ADT), and in the estimation of radius of maximum winds (Rmax) of TC which is an essential input parameter for the prediction of storm surge associated to the cyclones. The different patterns of cloud structure during the intensification stage, eye-wall formation and dissipation have been discussed. The early identification of these features helps in predicting the rapid intensification of TC which in turn improves the intensity predictions.

  7. Development of the Improving Process for the 3D Printed Structure

    PubMed Central

    Takagishi, Kensuke; Umezu, Shinjiro

    2017-01-01

    The authors focus on the Fused Deposition Modeling (FDM) 3D printer because the FDM 3D printer can print the utility resin material. It can print with low cost and therefore it is the most suitable for home 3D printer. The FDM 3D printer has the problem that it produces layer grooves on the surface of the 3D printed structure. Therefore the authors developed the 3D-Chemical Melting Finishing (3D-CMF) for removing layer grooves. In this method, a pen-style device is filled with a chemical able to dissolve the materials used for building 3D printed structures. By controlling the behavior of this pen-style device, the convex parts of layer grooves on the surface of the 3D printed structure are dissolved, which, in turn, fills the concave parts. In this study it proves the superiority of the 3D-CMF than conventional processing for the 3D printed structure. It proves utilizing the evaluation of the safety, selectively and stability. It confirms the improving of the 3D-CMF and it is confirmed utilizing the data of the surface roughness precision and the observation of the internal state and the evaluation of the mechanical characteristics. PMID:28054558

  8. Development of the Improving Process for the 3D Printed Structure.

    PubMed

    Takagishi, Kensuke; Umezu, Shinjiro

    2017-01-05

    The authors focus on the Fused Deposition Modeling (FDM) 3D printer because the FDM 3D printer can print the utility resin material. It can print with low cost and therefore it is the most suitable for home 3D printer. The FDM 3D printer has the problem that it produces layer grooves on the surface of the 3D printed structure. Therefore the authors developed the 3D-Chemical Melting Finishing (3D-CMF) for removing layer grooves. In this method, a pen-style device is filled with a chemical able to dissolve the materials used for building 3D printed structures. By controlling the behavior of this pen-style device, the convex parts of layer grooves on the surface of the 3D printed structure are dissolved, which, in turn, fills the concave parts. In this study it proves the superiority of the 3D-CMF than conventional processing for the 3D printed structure. It proves utilizing the evaluation of the safety, selectively and stability. It confirms the improving of the 3D-CMF and it is confirmed utilizing the data of the surface roughness precision and the observation of the internal state and the evaluation of the mechanical characteristics.

  9. Development of the Improving Process for the 3D Printed Structure

    NASA Astrophysics Data System (ADS)

    Takagishi, Kensuke; Umezu, Shinjiro

    2017-01-01

    The authors focus on the Fused Deposition Modeling (FDM) 3D printer because the FDM 3D printer can print the utility resin material. It can print with low cost and therefore it is the most suitable for home 3D printer. The FDM 3D printer has the problem that it produces layer grooves on the surface of the 3D printed structure. Therefore the authors developed the 3D-Chemical Melting Finishing (3D-CMF) for removing layer grooves. In this method, a pen-style device is filled with a chemical able to dissolve the materials used for building 3D printed structures. By controlling the behavior of this pen-style device, the convex parts of layer grooves on the surface of the 3D printed structure are dissolved, which, in turn, fills the concave parts. In this study it proves the superiority of the 3D-CMF than conventional processing for the 3D printed structure. It proves utilizing the evaluation of the safety, selectively and stability. It confirms the improving of the 3D-CMF and it is confirmed utilizing the data of the surface roughness precision and the observation of the internal state and the evaluation of the mechanical characteristics.

  10. 3D tumor models: history, advances and future perspectives.

    PubMed

    Benien, Parul; Swami, Archana

    2014-05-01

    Evaluation of cancer therapeutics by utilizing 3D tumor models, before clinical studies, could be more advantageous than conventional 2D tumor models (monolayer cultures). The 3D systems mimic the tumor microenvironment more closely than 2D systems. The following review discusses the various 3D tumor models present today with the advantages and limitations of each. 3D tumor models replicate the elements of a tumor microenvironment such as hypoxia, necrosis, angiogenesis and cell adhesion. The review introduces application of techniques such as microfluidics, imaging and tissue engineering to improve the 3D tumor models. Despite their tremendous potential to better screen chemotherapeutics, 3D tumor models still have a long way to go before they are used commonly as in vitro tumor models in pharmaceutical industrial research.

  11. 3D thermal modelling of the Upper Rhine Graben

    NASA Astrophysics Data System (ADS)

    Freymark, Jessica; Sippel, Judith; Scheck-Wenderoth, Magdalena; Bär, Kristian; Stiller, Manfred; Fritsche, Johann-Gerhard; Kracht, Matthias

    2017-04-01

    The Upper Rhine Graben (URG) is a promising target for deep geothermal energy production. As part of the EU-funded project "IMAGE" (Integrated Methods for Advanced Geothermal Exploration, grant agreement no. 608553), we aim to understand the processes that control the temperature distribution in the subsurface of the URG by using numerical simulations. Reservoir-scale numerical models are often used to predict the hydrothermal conditions and to reduce the risk of drilling non-productive geothermal wells. One major problem related to such reservoir-scale models is setting appropriate boundary conditions that define, for instance, how much heat enters the reservoir from greater depths. To overcome this problem, we combine lithospheric-scale 3D structural and thermal modelling with higher resolved hydrothermal models of the sedimentary basin fill in a workflow of successive modelling steps. After model parameterization with thermal rock properties we solve the steady-state conductive heat equation first to calculate the 3D conductive thermal field and to understand the first-order controlling factors of the regional temperature distribution. In a second step we took into account the fluid flow due to permeability variations in the porous media and the influence of major faults, which locally change the temperature distribution. These numerical simulations of coupled heat and fluid transport were performed on smaller and higher resolved models of the basin fill for which the conductive thermal model provide the thermal boundary conditions. We present the methodological workflow, the developed 3D structural and thermal models, and assess how heat transport mechanisms in response to lithological and structural features on different scales control subsurface temperatures.

  12. From Tls Point Clouds to 3d Models of Trees: a Comparison of Existing Algorithms for 3d Tree Reconstruction

    NASA Astrophysics Data System (ADS)

    Bournez, E.; Landes, T.; Saudreau, M.; Kastendeuch, P.; Najjar, G.

    2017-02-01

    3D models of tree geometry are important for numerous studies, such as for urban planning or agricultural studies. In climatology, tree models can be necessary for simulating the cooling effect of trees by estimating their evapotranspiration. The literature shows that the more accurate the 3D structure of a tree is, the more accurate microclimate models are. This is the reason why, since 2013, we have been developing an algorithm for the reconstruction of trees from terrestrial laser scanner (TLS) data, which we call TreeArchitecture. Meanwhile, new promising algorithms dedicated to tree reconstruction have emerged in the literature. In this paper, we assess the capacity of our algorithm and of two others -PlantScan3D and SimpleTree- to reconstruct the 3D structure of trees. The aim of this reconstruction is to be able to characterize the geometric complexity of trees, with different heights, sizes and shapes of branches. Based on a specific surveying workflow with a TLS, we have acquired dense point clouds of six different urban trees, with specific architectures, before reconstructing them with each algorithm. Finally, qualitative and quantitative assessments of the models are performed using reference tree reconstructions and field measurements. Based on this assessment, the advantages and the limits of every reconstruction algorithm are highlighted. Anyway, very satisfying results can be reached for 3D reconstructions of tree topology as well as of tree volume.

  13. Characterizing 3D Vegetation Structure from Space: Mission Requirements

    NASA Technical Reports Server (NTRS)

    Hall, Forrest G.; Bergen, Kathleen; Blair, James B.; Dubayah, Ralph; Houghton, Richard; Hurtt, George; Kellndorfer, Josef; Lefsky, Michael; Ranson, Jon; Saatchi, Sasan; Shugart, H. H.; Wickland, Diane

    2012-01-01

    data have low explanatory power outside low biomass areas. There is no current capability for repeatable disturbance and regrowth estimates. (2) The science and policy needs for information on vegetation 3D structure can be successfully addressed by a mission capable of producing (i) a first global inventory of forest biomass with a spatial resolution 1km or finer and unprecedented accuracy (ii) annual global disturbance maps at a spatial resolution of 1 ha with subsequent biomass accumulation rates at resolutions of 1km or finer, and (iii) transects of vertical and horizontal forest structure with 30 m along-transect measurements globally at 25 m spatial resolution, essential for habitat characterization. We also show from the literature that lidar profile samples together with wall-to53 wall L-band quad-pol-SAR imagery and ecosystem dynamics models can work together to satisfy these vegetation 3D structure and biomass measurement requirements. Finally we argue that the technology readiness levels of combined pol-SAR and lidar instruments are adequate for space flight. Remaining to be worked out, are the particulars of a lidar/pol-SAR mission design that is feasible and at a minimum satisfies the information and measurement requirement articulated herein.

  14. Method for modeling post-mortem biometric 3D fingerprints

    NASA Astrophysics Data System (ADS)

    Rajeev, Srijith; Shreyas, Kamath K. M.; Agaian, Sos S.

    2016-05-01

    Despite the advancements of fingerprint recognition in 2-D and 3-D domain, authenticating deformed/post-mortem fingerprints continue to be an important challenge. Prior cleansing and reconditioning of the deceased finger is required before acquisition of the fingerprint. The victim's finger needs to be precisely and carefully operated by a medium to record the fingerprint impression. This process may damage the structure of the finger, which subsequently leads to higher false rejection rates. This paper proposes a non-invasive method to perform 3-D deformed/post-mortem finger modeling, which produces a 2-D rolled equivalent fingerprint for automated verification. The presented novel modeling method involves masking, filtering, and unrolling. Computer simulations were conducted on finger models with different depth variations obtained from Flashscan3D LLC. Results illustrate that the modeling scheme provides a viable 2-D fingerprint of deformed models for automated verification. The quality and adaptability of the obtained unrolled 2-D fingerprints were analyzed using NIST fingerprint software. Eventually, the presented method could be extended to other biometric traits such as palm, foot, tongue etc. for security and administrative applications.

  15. Progress Toward an Integration of Process-Structure-Property-Performance Models for "Three-Dimensional (3-D) Printing" of Titanium Alloys

    NASA Astrophysics Data System (ADS)

    Collins, P. C.; Haden, C. V.; Ghamarian, I.; Hayes, B. J.; Ales, T.; Penso, G.; Dixit, V.; Harlow, G.

    2014-07-01

    Electron beam direct manufacturing, synonymously known as electron beam additive manufacturing, along with other additive "3-D printing" manufacturing processes, are receiving widespread attention as a means of producing net-shape (or near-net-shape) components, owing to potential manufacturing benefits. Yet, materials scientists know that differences in manufacturing processes often significantly influence the microstructure of even widely accepted materials and, thus, impact the properties and performance of a material in service. It is important to accelerate the understanding of the processing-structure-property relationship of materials being produced via these novel approaches in a framework that considers the performance in a statistically rigorous way. This article describes the development of a process model, the assessment of key microstructural features to be incorporated into a microstructure simulation model, a novel approach to extract a constitutive equation to predict tensile properties in Ti-6Al-4V (Ti-64), and a probabilistic approach to measure the fidelity of the property model against real data. This integrated approach will provide designers a tool to vary process parameters and understand the influence on performance, enabling design and optimization for these highly visible manufacturing approaches.

  16. From medical imaging data to 3D printed anatomical models.

    PubMed

    Bücking, Thore M; Hill, Emma R; Robertson, James L; Maneas, Efthymios; Plumb, Andrew A; Nikitichev, Daniil I

    2017-01-01

    Anatomical models are important training and teaching tools in the clinical environment and are routinely used in medical imaging research. Advances in segmentation algorithms and increased availability of three-dimensional (3D) printers have made it possible to create cost-efficient patient-specific models without expert knowledge. We introduce a general workflow that can be used to convert volumetric medical imaging data (as generated by Computer Tomography (CT)) to 3D printed physical models. This process is broken up into three steps: image segmentation, mesh refinement and 3D printing. To lower the barrier to entry and provide the best options when aiming to 3D print an anatomical model from medical images, we provide an overview of relevant free and open-source image segmentation tools as well as 3D printing technologies. We demonstrate the utility of this streamlined workflow by creating models of ribs, liver, and lung using a Fused Deposition Modelling 3D printer.

  17. From medical imaging data to 3D printed anatomical models

    PubMed Central

    Hill, Emma R.; Robertson, James L.; Maneas, Efthymios; Plumb, Andrew A.; Nikitichev, Daniil I.

    2017-01-01

    Anatomical models are important training and teaching tools in the clinical environment and are routinely used in medical imaging research. Advances in segmentation algorithms and increased availability of three-dimensional (3D) printers have made it possible to create cost-efficient patient-specific models without expert knowledge. We introduce a general workflow that can be used to convert volumetric medical imaging data (as generated by Computer Tomography (CT)) to 3D printed physical models. This process is broken up into three steps: image segmentation, mesh refinement and 3D printing. To lower the barrier to entry and provide the best options when aiming to 3D print an anatomical model from medical images, we provide an overview of relevant free and open-source image segmentation tools as well as 3D printing technologies. We demonstrate the utility of this streamlined workflow by creating models of ribs, liver, and lung using a Fused Deposition Modelling 3D printer. PMID:28562693

  18. Life in 3D is never flat: 3D models to optimise drug delivery.

    PubMed

    Fitzgerald, Kathleen A; Malhotra, Meenakshi; Curtin, Caroline M; O' Brien, Fergal J; O' Driscoll, Caitriona M

    2015-10-10

    The development of safe, effective and patient-acceptable drug products is an expensive and lengthy process and the risk of failure at different stages of the development life-cycle is high. Improved biopharmaceutical tools which are robust, easy to use and accurately predict the in vivo response are urgently required to help address these issues. In this review the advantages and challenges of in vitro 3D versus 2D cell culture models will be discussed in terms of evaluating new drug products at the pre-clinical development stage. Examples of models with a 3D architecture including scaffolds, cell-derived matrices, multicellular spheroids and biochips will be described. The ability to simulate the microenvironment of tumours and vital organs including the liver, kidney, heart and intestine which have major impact on drug absorption, distribution, metabolism and toxicity will be evaluated. Examples of the application of 3D models including a role in formulation development, pharmacokinetic profiling and toxicity testing will be critically assessed. Although utilisation of 3D cell culture models in the field of drug delivery is still in its infancy, the area is attracting high levels of interest and is likely to become a significant in vitro tool to assist in drug product development thus reducing the requirement for unnecessary animal studies. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Toward mobile 3D visualization for structural biologists.

    PubMed

    Tanramluk, Duangrudee; Akavipat, Ruj; Charoensawan, Varodom

    2013-12-01

    Technological advances in crystallography have led to the ever-rapidly increasing number of biomolecular structures deposited in public repertoires. This undoubtedly shifts the bottleneck of structural biology research from obtaining high-quality structures to data analysis and interpretation. The recently available glasses-free autostereoscopic laptop offers an unprecedented opportunity to visualize and study 3D structures using a much more affordable, and for the first time, portable device. Together with a gamepad re-programmed for 3D structure controlling, we describe how the gaming technologies can deliver the output 3D images for high-quality viewing, comparable to that of a passive stereoscopic system, and can give the user more control and flexibility than the conventional controlling setup using only a mouse and a keyboard.

  20. CityGML - Interoperable semantic 3D city models

    NASA Astrophysics Data System (ADS)

    Gröger, Gerhard; Plümer, Lutz

    2012-07-01

    CityGML is the international standard of the Open Geospatial Consortium (OGC) for the representation and exchange of 3D city models. It defines the three-dimensional geometry, topology, semantics and appearance of the most relevant topographic objects in urban or regional contexts. These definitions are provided in different, well-defined Levels-of-Detail (multiresolution model). The focus of CityGML is on the semantical aspects of 3D city models, its structures, taxonomies and aggregations, allowing users to employ virtual 3D city models for advanced analysis and visualization tasks in a variety of application domains such as urban planning, indoor/outdoor pedestrian navigation, environmental simulations, cultural heritage, or facility management. This is in contrast to purely geometrical/graphical models such as KML, VRML, or X3D, which do not provide sufficient semantics. CityGML is based on the Geography Markup Language (GML), which provides a standardized geometry model. Due to this model and its well-defined semantics and structures, CityGML facilitates interoperable data exchange in the context of geo web services and spatial data infrastructures. Since its standardization in 2008, CityGML has become used on a worldwide scale: tools from notable companies in the geospatial field provide CityGML interfaces. Many applications and projects use this standard. CityGML is also having a strong impact on science: numerous approaches use CityGML, particularly its semantics, for disaster management, emergency responses, or energy-related applications as well as for visualizations, or they contribute to CityGML, improving its consistency and validity, or use CityGML, particularly its different Levels-of-Detail, as a source or target for generalizations. This paper gives an overview of CityGML, its underlying concepts, its Levels-of-Detail, how to extend it, its applications, its likely future development, and the role it plays in scientific research. Furthermore, its

  1. 3D Face Modeling Using the Multi-Deformable Method

    PubMed Central

    Hwang, Jinkyu; Yu, Sunjin; Kim, Joongrock; Lee, Sangyoun

    2012-01-01

    In this paper, we focus on the problem of the accuracy performance of 3D face modeling techniques using corresponding features in multiple views, which is quite sensitive to feature extraction errors. To solve the problem, we adopt a statistical model-based 3D face modeling approach in a mirror system consisting of two mirrors and a camera. The overall procedure of our 3D facial modeling method has two primary steps: 3D facial shape estimation using a multiple 3D face deformable model and texture mapping using seamless cloning that is a type of gradient-domain blending. To evaluate our method's performance, we generate 3D faces of 30 individuals and then carry out two tests: accuracy test and robustness test. Our method shows not only highly accurate 3D face shape results when compared with the ground truth, but also robustness to feature extraction errors. Moreover, 3D face rendering results intuitively show that our method is more robust to feature extraction errors than other 3D face modeling methods. An additional contribution of our method is that a wide range of face textures can be acquired by the mirror system. By using this texture map, we generate realistic 3D face for individuals at the end of the paper. PMID:23201976

  2. 3D Face modeling using the multi-deformable method.

    PubMed

    Hwang, Jinkyu; Yu, Sunjin; Kim, Joongrock; Lee, Sangyoun

    2012-09-25

    In this paper, we focus on the problem of the accuracy performance of 3D face modeling techniques using corresponding features in multiple views, which is quite sensitive to feature extraction errors. To solve the problem, we adopt a statistical model-based 3D face modeling approach in a mirror system consisting of two mirrors and a camera. The overall procedure of our 3D facial modeling method has two primary steps: 3D facial shape estimation using a multiple 3D face deformable model and texture mapping using seamless cloning that is a type of gradient-domain blending. To evaluate our method's performance, we generate 3D faces of 30 individuals and then carry out two tests: accuracy test and robustness test. Our method shows not only highly accurate 3D face shape results when compared with the ground truth, but also robustness to feature extraction errors. Moreover, 3D face rendering results intuitively show that our method is more robust to feature extraction errors than other 3D face modeling methods. An additional contribution of our method is that a wide range of face textures can be acquired by the mirror system. By using this texture map, we generate realistic 3D face for individuals at the end of the paper.

  3. 3-D physical modeling of a complex salt canopy

    SciTech Connect

    Wiley, R.W.; Sekharan, K.K.

    1996-12-31

    Recent drilling has confirmed both significant reservoir potential and the presence of commercial hydrocarbons below salt structures in the Gulf of Mexico. Obtaining definitive seismic images with standard processing schemes beneath these salt structures is very difficult if not impossible. Because of the complicated seismic behavior of these structures, full volume 3-D prestack depth migration is required. Unfortunately, carrying out the multitude of calculations needed to create a proper image requires the largest and fastest supercomputers and rather complex numerical algorithms. Furthermore, developing and testing the imaging algorithms is quite involved and requires appropriate test data sets. To better understand the problems and issues of subsalt imaging, Marathon Oil Company and Louisiana Land and Exploration Company contracted with the University of Houston`s Allied Geophysical Laboratories (AGL) to construct a salt canopy physical model. The model is patterned after the SEG/EAEG Salt Model and is made from synthetic materials. It is a full three-dimensional model with an irregularly shaped, lateral salt structure embedded in five distinct sedimentary layers. The model was used to acquire a multi-offset 3-D marine-style survey. These data are being used to address problems of subsalt imaging. In addition to standard processing techniques, the authors investigate algorithms for multiple removal and prestack depth migration.

  4. Towards a 3d Spatial Urban Energy Modelling Approach

    NASA Astrophysics Data System (ADS)

    Bahu, J.-M.; Koch, A.; Kremers, E.; Murshed, S. M.

    2013-09-01

    Today's needs to reduce the environmental impact of energy use impose dramatic changes for energy infrastructure and existing demand patterns (e.g. buildings) corresponding to their specific context. In addition, future energy systems are expected to integrate a considerable share of fluctuating power sources and equally a high share of distributed generation of electricity. Energy system models capable of describing such future systems and allowing the simulation of the impact of these developments thus require a spatial representation in order to reflect the local context and the boundary conditions. This paper describes two recent research approaches developed at EIFER in the fields of (a) geo-localised simulation of heat energy demand in cities based on 3D morphological data and (b) spatially explicit Agent-Based Models (ABM) for the simulation of smart grids. 3D city models were used to assess solar potential and heat energy demand of residential buildings which enable cities to target the building refurbishment potentials. Distributed energy systems require innovative modelling techniques where individual components are represented and can interact. With this approach, several smart grid demonstrators were simulated, where heterogeneous models are spatially represented. Coupling 3D geodata with energy system ABMs holds different advantages for both approaches. On one hand, energy system models can be enhanced with high resolution data from 3D city models and their semantic relations. Furthermore, they allow for spatial analysis and visualisation of the results, with emphasis on spatially and structurally correlations among the different layers (e.g. infrastructure, buildings, administrative zones) to provide an integrated approach. On the other hand, 3D models can benefit from more detailed system description of energy infrastructure, representing dynamic phenomena and high resolution models for energy use at component level. The proposed modelling strategies

  5. 3dRNAscore: a distance and torsion angle dependent evaluation function of 3D RNA structures

    PubMed Central

    Wang, Jian; Zhao, Yunjie; Zhu, Chunyan; Xiao, Yi

    2015-01-01

    Model evaluation is a necessary step for better prediction and design of 3D RNA structures. For proteins, this has been widely studied and the knowledge-based statistical potential has been proved to be one of effective ways to solve this problem. Currently, a few knowledge-based statistical potentials have also been proposed to evaluate predicted models of RNA tertiary structures. The benchmark tests showed that they can identify the native structures effectively but further improvements are needed to identify near-native structures and those with non-canonical base pairs. Here, we present a novel knowledge-based potential, 3dRNAscore, which combines distance-dependent and dihedral-dependent energies. The benchmarks on different testing datasets all show that 3dRNAscore are more efficient than existing evaluation methods in recognizing native state from a pool of near-native states of RNAs as well as in ranking near-native states of RNA models. PMID:25712091

  6. Exploring Geothermal Energy Potential in Ireland through 3-D Geophysical-Petrological Modelling of Surface Heat-Flow and Crustal and Upper-Mantle Structure

    NASA Astrophysics Data System (ADS)

    Fullea, J.; Muller, M. R.; Jones, A. G.

    2012-04-01

    Little is known of Ireland's deep, low-enthalpy geothermal resources and the potential for space heating and/or electricity generation based on geothermal energy to displace Ireland's significant reliance on carbon-based fuels. IRETHERM (www.iretherm.ie) is a four-and-a-half year, all-island, academic-government-industry collaborative project, initiated in 2011, with the overarching objective of developing a strategic and holistic understanding of Ireland's geothermal energy potential through integrated modelling of new and existing geophysical and geological data. One of the challenges in searching for deep geothermal resources in the relatively unexplored setting of Ireland lies in identifying those areas most likely to support significantly elevated temperatures at depth. Available borehole data, although sparse and clustered around areas of mineral and hydrocarbon interest, suggest a marked regional increase in surface heat-flow across Ireland, from ~40 mW/m2 in the south to >80 mW/m2 in the north. The origins of both the observed regional heat-flow trend and local temperature anomalies have not been investigated and are not currently understood. Although variations in the structure of the crust and lithosphere have been revealed by a number of active-source seismic and teleseismic experiments, their effects on surface heat-flow have not been modelled. Bulk 3-D variation in crustal heat-production across Ireland, which may contribute significantly to the observed regional and local temperature variations, has also not been determined. We investigate the origins of Ireland's regional heat-flow trend and regional and local temperature variations using the software package LitMod. This software combines petrological and geophysical modelling of the lithosphere and sub-lithospheric upper mantle within an internally consistent thermodynamic-geophysical framework, where all relevant properties are functions of temperature, pressure and chemical composition. The major

  7. A 3D visualization system for molecular structures

    NASA Technical Reports Server (NTRS)

    Green, Terry J.

    1989-01-01

    The properties of molecules derive in part from their structures. Because of the importance of understanding molecular structures various methodologies, ranging from first principles to empirical technique, were developed for computing the structure of molecules. For large molecules such as polymer model compounds, the structural information is difficult to comprehend by examining tabulated data. Therefore, a molecular graphics display system, called MOLDS, was developed to help interpret the data. MOLDS is a menu-driven program developed to run on the LADC SNS computer systems. This program can read a data file generated by the modeling programs or data can be entered using the keyboard. MOLDS has the following capabilities: draws the 3-D representation of a molecule using stick, ball and ball, or space filled model from Cartesian coordinates, draws different perspective views of the molecule; rotates the molecule on the X, Y, Z axis or about some arbitrary line in space, zooms in on a small area of the molecule in order to obtain a better view of a specific region; and makes hard copy representation of molecules on a graphic printer. In addition, MOLDS can be easily updated and readily adapted to run on most computer systems.

  8. A 3D visualization system for molecular structures

    NASA Technical Reports Server (NTRS)

    Green, Terry J.

    1989-01-01

    The properties of molecules derive in part from their structures. Because of the importance of understanding molecular structures various methodologies, ranging from first principles to empirical technique, were developed for computing the structure of molecules. For large molecules such as polymer model compounds, the structural information is difficult to comprehend by examining tabulated data. Therefore, a molecular graphics display system, called MOLDS, was developed to help interpret the data. MOLDS is a menu-driven program developed to run on the LADC SNS computer systems. This program can read a data file generated by the modeling programs or data can be entered using the keyboard. MOLDS has the following capabilities: draws the 3-D representation of a molecule using stick, ball and ball, or space filled model from Cartesian coordinates, draws different perspective views of the molecule; rotates the molecule on the X, Y, Z axis or about some arbitrary line in space, zooms in on a small area of the molecule in order to obtain a better view of a specific region; and makes hard copy representation of molecules on a graphic printer. In addition, MOLDS can be easily updated and readily adapted to run on most computer systems.

  9. Effective 3-D surface modeling for geographic information systems

    NASA Astrophysics Data System (ADS)

    Yüksek, K.; Alparslan, M.; Mendi, E.

    2016-01-01

    In this work, we propose a dynamic, flexible and interactive urban digital terrain platform with spatial data and query processing capabilities of geographic information systems, multimedia database functionality and graphical modeling infrastructure. A new data element, called Geo-Node, which stores image, spatial data and 3-D CAD objects is developed using an efficient data structure. The system effectively handles data transfer of Geo-Nodes between main memory and secondary storage with an optimized directional replacement policy (DRP) based buffer management scheme. Polyhedron structures are used in digital surface modeling and smoothing process is performed by interpolation. The experimental results show that our framework achieves high performance and works effectively with urban scenes independent from the amount of spatial data and image size. The proposed platform may contribute to the development of various applications such as Web GIS systems based on 3-D graphics standards (e.g., X3-D and VRML) and services which integrate multi-dimensional spatial information and satellite/aerial imagery.

  10. Effective 3-D surface modeling for geographic information systems

    NASA Astrophysics Data System (ADS)

    Yüksek, K.; Alparslan, M.; Mendi, E.

    2013-11-01

    In this work, we propose a dynamic, flexible and interactive urban digital terrain platform (DTP) with spatial data and query processing capabilities of Geographic Information Systems (GIS), multimedia database functionality and graphical modeling infrastructure. A new data element, called Geo-Node, which stores image, spatial data and 3-D CAD objects is developed using an efficient data structure. The system effectively handles data transfer of Geo-Nodes between main memory and secondary storage with an optimized Directional Replacement Policy (DRP) based buffer management scheme. Polyhedron structures are used in Digital Surface Modeling (DSM) and smoothing process is performed by interpolation. The experimental results show that our framework achieves high performance and works effectively with urban scenes independent from the amount of spatial data and image size. The proposed platform may contribute to the development of various applications such as Web GIS systems based on 3-D graphics standards (e.g. X3-D and VRML) and services which integrate multi-dimensional spatial information and satellite/aerial imagery.

  11. 3D printed, bio-inspired prototypes and analytical models for structured suture interfaces with geometrically-tuned deformation and failure behavior

    NASA Astrophysics Data System (ADS)

    Lin, Erica; Li, Yaning; Ortiz, Christine; Boyce, Mary C.

    2014-12-01

    Geometrically structured interfaces in nature possess enhanced, and often surprising, mechanical properties, and provide inspiration for materials design. This paper investigates the mechanics of deformation and failure mechanisms of suture interface designs through analytical models and experiments on 3D printed polymer physical prototypes. Suture waveforms with generalized trapezoidal geometries (trapezoidal, rectangular, anti-trapezoidal, and triangular) are studied and characterized by several important geometric parameters: the presence or absence of a bonded tip region, the tip angle, and the geometry. It is shown that a wide range (in some cases as great as an order of magnitude) in stiffness, strength, and toughness is achievable dependent on tip bonding, tip angle, and geometry. Suture interfaces with a bonded tip region exhibit a higher initial stiffness due to the greater load bearing by the skeletal teeth, a double peak in the stress-strain curve corresponding to the failure of the bonded tip and the failure of the slanted interface region or tooth, respectively, and an additional failure and toughening mechanism due to the failure of the bonded tip. Anti-trapezoidal geometries promote the greatest amplification of properties for suture interfaces with a bonded tip due the large tip interface area. The tip angle and geometry govern the stress distributions in the teeth and the ratio of normal to shear stresses in the interfacial layers, which together determine the failure mechanism of the interface and/or the teeth. Rectangular suture interfaces fail by simple shearing of the interfaces. Trapezoidal and triangular suture interfaces fail by a combination of shear and tensile normal stresses in the interface, leading to plastic deformation, cavitation events, and subsequent stretching of interface ligaments with mostly elastic deformation in the teeth. Anti-trapezoidal suture interfaces with small tip angles have high stress concentrations in the teeth

  12. Patient-Specific Carotid Plaque Progression Simulation Using 3D Meshless Generalized Finite Difference Models with Fluid-Structure Interactions Based on Serial In Vivo MRI Data

    PubMed Central

    Yang, Chun; Tang, Dalin; Atluri, Satya

    2011-01-01

    Previously, we introduced a computational procedure based on three-dimensional meshless generalized finite difference (MGFD) method and serial magnetic resonance imaging (MRI) data to quantify patient-specific carotid atherosclerotic plaque growth functions and simulate plaque progression. Structure-only models were used in our previous report. In this paper, fluid-stricture interaction (FSI) was added to improve on prediction accuracy. One participating patient was scanned three times (T1, T2, and T3, at intervals of about 18 months) to obtain plaque progression data. Blood flow was assumed to laminar, Newtonian, viscous and incompressible. The Navier-Stokes equations with arbitrary Lagrangian-Eulerian (ALE) formulation were used as the governing equations. Plaque material was assumed to be uniform, homogeneous, isotropic, linear, and nearly incompressible. The linear elastic model was used. The 3D FSI plaque model was discretized and solved using a meshless generalized finite difference (GFD) method. Growth functions with a) morphology alone; b) morphology and plaque wall stress (PWS); morphology and flow shear stress (FSS), and d) morphology, PWS and FSS were introduced to predict future plaque growth based on previous time point data. Starting from the T2 plaque geometry, plaque progression was simulated by solving the FSI model and adjusting plaque geometry using plaque growth functions iteratively until T3 is reached. Numerically simulated plaque progression agreed very well with the target T3 plaque geometry with errors ranging from 8.62%, 7.22%, 5.77% and 4.39%, with the growth function including morphology, plaque wall stress and flow shear stress terms giving the best predictions. Adding flow shear stress term to the growth function improved the prediction error from 7.22% to 4.39%, a 40% improvement. We believe this is the first time 3D plaque progression FSI simulation based on multi-year patient-tracking data was reported. Serial MRI-based progression

  13. a Fast Method for Measuring the Similarity Between 3d Model and 3d Point Cloud

    NASA Astrophysics Data System (ADS)

    Zhang, Zongliang; Li, Jonathan; Li, Xin; Lin, Yangbin; Zhang, Shanxin; Wang, Cheng

    2016-06-01

    This paper proposes a fast method for measuring the partial Similarity between 3D Model and 3D point Cloud (SimMC). It is crucial to measure SimMC for many point cloud-related applications such as 3D object retrieval and inverse procedural modelling. In our proposed method, the surface area of model and the Distance from Model to point Cloud (DistMC) are exploited as measurements to calculate SimMC. Here, DistMC is defined as the weighted distance of the distances between points sampled from model and point cloud. Similarly, Distance from point Cloud to Model (DistCM) is defined as the average distance of the distances between points in point cloud and model. In order to reduce huge computational burdens brought by calculation of DistCM in some traditional methods, we define SimMC as the ratio of weighted surface area of model to DistMC. Compared to those traditional SimMC measuring methods that are only able to measure global similarity, our method is capable of measuring partial similarity by employing distance-weighted strategy. Moreover, our method is able to be faster than other partial similarity assessment methods. We demonstrate the superiority of our method both on synthetic data and laser scanning data.

  14. 3D cone-sheet and crystal-settling models reveal magma-reservoir structure of the Carlingford central complex, Ireland

    NASA Astrophysics Data System (ADS)

    Schauroth, Jenny; Burchardt, Steffi; Meade, Fiona; Troll, Valentin R.

    2014-05-01

    The Palaeogene Carlingford central complex, northeast Ireland, hosts a swarm of mostly basaltic cone-sheets with several lithological subsets (Halsall, 1974). The two most abundant sets are aphyric and highly porphyritic cone-sheets with up to 80% of cm-sized plagioclase phenocrysts. The abundance of highly porphyritic cone-sheets seems to systematically increase with altitude compared to the aphyric type (Meade, 2008). We hypothesised that this observation might be explained by the zonation of the source magma reservoir. In order to test this hypothesis, we modelled the 3D cone-sheet structure at depth and the settling of plagioclase phenocrysts. The 3D model of the Carlingford cone-sheet swarm reveals that lithological types of Carlingford cone-sheets are not systematically distributed in space. Using the method proposed by Burchardt et al. (2013), we constructed the likely source reservoir of the cone-sheets, which is saucer-shaped, elongated in NW direction, 7 km long and 3 km wide, and located at a depth of 1 km below the present-day land surface. Our calculation of the terminal velocity of the plagioclase phenocrysts shows that the large phenocrysts in the porphyritic cone-sheets were too big to float at the conditions present in the Carlingford magma reservoir. We can therefore exclude vertical magma-chamber stratification as an explanation for the formation and distribution of porphyritic and aphyric cone-sheets. Instead, we envisage the formation of a crystal mush at the base and sides of the Carlingford magma reservoir. Cone-sheet injection and magma-cha,ber replenishments have remobilised plagioclase cumulates, which may explain the occurrence and distribution of aphyric and highly porphyritic cone-sheets. REFERENCES Burchardt, S., Troll, V. R., Mathieu, L., Emeleus, H. C., Donaldson, C., 2013, Scientific Reports 3, 2891. Halsall, T.J., 1974, The minor intrusions and structure of the Carlingford complex, Eire (PhD thesis): University of Leicester. Meade

  15. 3D annotation and manipulation of medical anatomical structures

    NASA Astrophysics Data System (ADS)

    Vitanovski, Dime; Schaller, Christian; Hahn, Dieter; Daum, Volker; Hornegger, Joachim

    2009-02-01

    Although the medical scanners are rapidly moving towards a three-dimensional paradigm, the manipulation and annotation/labeling of the acquired data is still performed in a standard 2D environment. Editing and annotation of three-dimensional medical structures is currently a complex task and rather time-consuming, as it is carried out in 2D projections of the original object. A major problem in 2D annotation is the depth ambiguity, which requires 3D landmarks to be identified and localized in at least two of the cutting planes. Operating directly in a three-dimensional space enables the implicit consideration of the full 3D local context, which significantly increases accuracy and speed. A three-dimensional environment is as well more natural optimizing the user's comfort and acceptance. The 3D annotation environment requires the three-dimensional manipulation device and display. By means of two novel and advanced technologies, Wii Nintendo Controller and Philips 3D WoWvx display, we define an appropriate 3D annotation tool and a suitable 3D visualization monitor. We define non-coplanar setting of four Infrared LEDs with a known and exact position, which are tracked by the Wii and from which we compute the pose of the device by applying a standard pose estimation algorithm. The novel 3D renderer developed by Philips uses either the Z-value of a 3D volume, or it computes the depth information out of a 2D image, to provide a real 3D experience without having some special glasses. Within this paper we present a new framework for manipulation and annotation of medical landmarks directly in three-dimensional volume.

  16. Complete synthetic seismograms for 3-D heterogeneous Earth models computed using modified DSM operators and their applicability to inversion for Earth structure

    NASA Astrophysics Data System (ADS)

    Takeuchi, Nozomu; Geller, Robert J.; Cummins, Phil R.

    2000-04-01

    We compute complete (including both body and surface waves) synthetic seismograms for laterally and vertically heterogeneous Earth models using the Direct Solution Method (DSM). We use the optimally accurate modified operators derived by Geller and Takeuchi [Geller, R.J., Takeuchi, N., 1995. A new method for computing highly accurate DSM synthetic seismograms. Geophys. J. Int. 123, 449-470] and extended to spherical coordinates by Takeuchi et al. [Takeuchi, N., Geller, R.J., Cummins, P.R., 1996. Highly accurate P-SV complete synthetic seismograms using modified DSM operators. Geophys. Res. Lett. 23, 1175-1178] and Cummins et al. [Cummins, P.R., Takeuchi, N., Geller, R.J., 1997. Computation of complete synthetic seismograms for laterally heterogenous models using the Direct Solution Method. Geophys. J. Int. 130, 1-16] for 1- and 3-D models, respectively. In this study we greatly reduce the CPU time by treating the laterally heterogeneous structure as a perturbation to a spherically symmetric model (i.e., using the Born approximation). Note, however, that (1) our methods do not require the use of the Born approximation and (2) the reference model for the Born approximation is not required to be spherically symmetric. The synthetic seismograms in this paper are computed using the first-order Born approximation. However, accuracy can be greatly improved by using higher order terms of the Born series; theoretical results are presented in this paper, and some preliminary numerical examples are presented in this volume by Igel et al. [Igel, H., Takeuchi, N., Geller, R.J., Megnin, C., Bunge, H.P., Clévédé, E., Dalkolmo, J., Romanowicz, B., 1998. The COSY project: verification of global seismic modeling algorithms, Phys. Earth Planet. Inter., this issue].

  17. 3D Point Cloud Tree Modeling

    DTIC Science & Technology

    2010-06-01

    tree models............................................................................ 1 2.2 Extracting and exporting the models...vicinity of RAAF Tindal, Northern Territory [1], while the overall appearance was based on photos of poplar box ( Eucalyptus populnea) from woodlands... Extracting and exporting the models To export the Maya models to MATLAB for further manipulation, a procedure was developed which made use of Z

  18. 3D scene modeling from multiple range views

    NASA Astrophysics Data System (ADS)

    Sequeira, Vitor; Goncalves, Joao G. M.; Ribeiro, M. Isabel

    1995-09-01

    This paper presents a new 3D scene analysis system that automatically reconstructs the 3D geometric model of real-world scenes from multiple range images acquired by a laser range finder on board of a mobile robot. The reconstruction is achieved through an integrated procedure including range data acquisition, geometrical feature extraction, registration, and integration of multiple views. Different descriptions of the final 3D scene model are obtained: a polygonal triangular mesh, a surface description in terms of planar and biquadratics surfaces, and a 3D boundary representation. Relevant experimental results from the complete 3D scene modeling are presented. Direct applications of this technique include 3D reconstruction and/or update of architectual or industrial plans into a CAD model, design verification of buildings, navigation of autonomous robots, and input to virtual reality systems.

  19. Proposed traceable structural resolution protocols for 3D imaging systems

    NASA Astrophysics Data System (ADS)

    MacKinnon, David; Beraldin, J.-Angelo; Cournoyer, Luc; Carrier, Benjamin; Blais, François

    2009-08-01

    A protocol for determining structural resolution using a potentially-traceable reference material is proposed. Where possible, terminology was selected to conform to those published in ISO JCGM 200:2008 (VIM) and ASTM E 2544-08 documents. The concepts of resolvability and edge width are introduced to more completely describe the ability of an optical non-contact 3D imaging system to resolve small features. A distinction is made between 3D range cameras, that obtain spatial data from the total field of view at once, and 3D range scanners, that accumulate spatial data for the total field of view over time. The protocol is presented through the evaluation of a 3D laser line range scanner.

  20. A 3D Geometry Model Search Engine to Support Learning

    ERIC Educational Resources Information Center

    Tam, Gary K. L.; Lau, Rynson W. H.; Zhao, Jianmin

    2009-01-01

    Due to the popularity of 3D graphics in animation and games, usage of 3D geometry deformable models increases dramatically. Despite their growing importance, these models are difficult and time consuming to build. A distance learning system for the construction of these models could greatly facilitate students to learn and practice at different…

  1. A 3D Geometry Model Search Engine to Support Learning

    ERIC Educational Resources Information Center

    Tam, Gary K. L.; Lau, Rynson W. H.; Zhao, Jianmin

    2009-01-01

    Due to the popularity of 3D graphics in animation and games, usage of 3D geometry deformable models increases dramatically. Despite their growing importance, these models are difficult and time consuming to build. A distance learning system for the construction of these models could greatly facilitate students to learn and practice at different…

  2. [Potentials of 3D-modeling in reconstructive orbital surgery].

    PubMed

    Butsan, S B; Khokhlachev, S B; Ĭigitaliev, Sh N; Zaiakin, Ia A

    2012-01-01

    A technique of bone reconstructive surgery of orbitofrontonasomalar region using 3D-modeling based on multispiral computer tomography data is presented. The efficacy of intraoperative templates created using 3D-modeling was showed for harvesting and modeling of bone calvarial autografts. The steps of reconstructive procedure are explained in details for repair of medial and inferior orbital fractures.

  3. CH5M3D: an HTML5 program for creating 3D molecular structures

    PubMed Central

    2013-01-01

    Background While a number of programs and web-based applications are available for the interactive display of 3-dimensional molecular structures, few of these provide the ability to edit these structures. For this reason, we have developed a library written in JavaScript to allow for the simple creation of web-based applications that should run on any browser capable of rendering HTML5 web pages. While our primary interest in developing this application was for educational use, it may also prove useful to researchers who want a light-weight application for viewing and editing small molecular structures. Results Molecular compounds are drawn on the HTML5 Canvas element, with the JavaScript code making use of standard techniques to allow display of three-dimensional structures on a two-dimensional canvas. Information about the structure (bond lengths, bond angles, and dihedral angles) can be obtained using a mouse or other pointing device. Both atoms and bonds can be added or deleted, and rotation about bonds is allowed. Routines are provided to read structures either from the web server or from the user’s computer, and creation of galleries of structures can be accomplished with only a few lines of code. Documentation and examples are provided to demonstrate how users can access all of the molecular information for creation of web pages with more advanced features. Conclusions A light-weight (≈ 75 kb) JavaScript library has been made available that allows for the simple creation of web pages containing interactive 3-dimensional molecular structures. Although this library is designed to create web pages, a web server is not required. Installation on a web server is straightforward and does not require any server-side modules or special permissions. The ch5m3d.js library has been released under the GNU GPL version 3 open-source license and is available from http://sourceforge.net/projects/ch5m3d/. PMID:24246004

  4. 3D Geologic Model of the San Diego Area

    NASA Astrophysics Data System (ADS)

    Danskin, W. R.; Cromwell, G.; Glockhoff, C.; Martin, D.

    2015-12-01

    Prior geologic studies of the San Diego area, including northern Baja California, Mexico, focused on site investigations, characterization of rock formations, or earthquake hazards. No comprehensive, quantitative model characterizing the three-dimensional (3D) geology of the entire area has been developed. The lack of such a model limits understanding of large-scale processes, such as development of ancient landforms, and groundwater movement and availability. To evaluate these regional processes, the United States Geological Survey (USGS) conducted a study to better understand the geologic structure of the San Diego area. A cornerstone of this study is the installation and analysis of 77 wells at 12 multiple-depth monitoring-well sites. Geologic information from these wells was combined with lithologic data from 81 oil exploration wells and municipal and private water wells, gravity and seismic interpretations, and paleontological interpretations. These data were analyzed in conjunction with geologic maps and digital elevation models to develop a 3D geologic model of the San Diego area, in particular of the San Diego embayment. Existing interpretations of regional surficial geology, faulting, and tectonic history provided the framework for this model, which was refined by independent evaluation of subsurface geology. Geologic formations were simplified into five sedimentary units (Quaternary, Plio-Pleistocene, Oligocene, Eocene and Cretaceous ages), and one basal crystalline unit (primarily Cretaceous and Jurassic). Complex fault systems are represented in the model by ten fault strands that maintain overall displacement. The 3D geologic model corroborates existing geologic concepts of the San Diego area, refines the extent of subsurface geology, and allows users to holistically evaluate subsurface structures and regional hydrogeology.

  5. 3D Wilson cycle: structural inheritance and subduction polarity reversals

    NASA Astrophysics Data System (ADS)

    Beaussier, Stephane; Gerya, Taras; Burg, Jean-Pierre

    2016-04-01

    Many orogenies display along-strike variations in their orogenic wedge geometry. For instance, the Alps is an example of lateral changes in the subducting lithosphere polarity. High resolution tomography has shown that the southeast dipping European lithosphere is separated from the northeast dipping Adriatic lithosphere by a narrow transition zone at about the "Judicarian" line (Kissling et al. 2006). The formation of such 3D variations remains conjectural. We investigate the conditions that can spontaneously induce such lithospheric structures, and intend to identify the main parameters controlling their formation and geometry. Using the 3D thermo-mechanical code, I3ELVIS (Gerya and Yuen 2007) we modelled a Wilson cycle starting from a continental lithosphere in an extensional setting resulting in continental breakup and oceanic spreading. At a later stage, divergence is gradually reversed to convergence, which induce subduction of the oceanic lithosphere formed during oceanic spreading. In this model, all lateral and longitudinal structures of the lithospheres are generated self-consistently, and are consequences of the initial continental structure, tectono-magmatic inheritance, and material rheology. Our numerical simulations point out the control of rheological parameters defining the brittle/plastic yielding conditions for the lithosphere. Formation of several opposing domains of opposing subduction polarity is facilitated by wide and weak oceanic lithospheres. Furthermore, contrasts of strength between the continental and oceanic lithosphere, as well as the angle between the plate suture and the shortening direction have a second order effect on the lateral geometry of the subduction zone. In our numerical experiments systematic lateral changes in the subduction lithosphere polarity during subduction initiation form spontaneously suggesting intrinsic physical origin of this phenomenon. Further studies are necessary to understand why this feature, observed

  6. Molecular modeling studies on series of Btk inhibitors using docking, structure-based 3D-QSAR and molecular dynamics simulation: a combined approach.

    PubMed

    Balasubramanian, Pavithra K; Balupuri, Anand; Cho, Seung Joo

    2016-03-01

    Bruton tyrosine kinase (Btk) is a non-receptor tyrosine kinase. It is a crucial component in BCR pathway and expressed only in hematopoietic cells except T cells and Natural killer cells. BTK is a promising target because of its involvement in signaling pathways and B cell diseases such as autoimmune disorders and lymphoma. In this work, a combined molecular modeling study of molecular docking, 3D-QSAR and molecular dynamic (MD) simulation were performed on a series of 2,5-diaminopyrimidine compounds as inhibitors targeting Btk kinase to understand the interaction and key residues involved in the inhibition. A structure based CoMFA (q (2) = 0.675, NOC = 5, r (2) = 0.961) and COMSIA (q (2) = 0.704, NOC = 6, r (2) = 0.962) models were developed from the conformation obtained by docking. The developed models were subjected to various validation techniques such as leave-five-out, external test set, bootstrapping, progressive sampling and rm (2) metrics and found to have a good predictive ability in both internal and external validation. Our docking results showed the important residues that interacts in the active site residues in inhibition of Btk kinase. Furthermore, molecular dynamics simulation was employed to study the stability of the docked conformation and to investigate the binding interactions in detail. The MD simulation analyses identified several important hydrogen bonds with Btk, including the gatekeeper residue Thr474 and Met477 at the hinge region. Hydrogen bond with active site residues Leu408 and Arg525 were also recognized. A good correlation between the MD results, docking studies and the contour map analysis are observed. This indicates that the developed models are reliable. Our results from this study can provide insights in the designing and development of more potent Btk kinase inhibitors.

  7. Structural analysis and implicit 3D modelling of high-grade host rocks to the Venetia kimberlite diatremes, Central Zone, Limpopo Belt, South Africa

    NASA Astrophysics Data System (ADS)

    Basson, I. J.; Creus, P. K.; Anthonissen, C. J.; Stoch, B.; Ekkerd, J.

    2016-05-01

    The Beit Bridge Complex of the Central Zone (CZ) of the Limpopo Belt hosts the 519 ± 6 Ma Venetia kimberlite diatremes. Deformed shelf- or platform-type supracrustal sequences include the Mount Dowe, Malala Drift and Gumbu Groups, comprising quartzofeldspathic units, biotite-bearing gneiss, quartzite, metapelite, metacalcsilicate and ortho- and para-amphibolite. Previous studies define tectonometamorphic events at 3.3-3.1 Ga, 2.7-2.5 Ga and 2.04 Ga. Detailed structural mapping over 10 years highlights four deformation events at Venetia. Rules-based implicit 3D modelling in Leapfrog Geo™ provides an unprecedented insight into CZ ductile deformation and sheath folding. D1 juxtaposed gneisses against metasediments. D2 produced a pervasive axial planar foliation (S2) to isoclinal F2 folds. Sheared lithological contacts and S2 were refolded into regional, open, predominantly southward-verging, E-W trending F3 folds. Intrusion of a hornblendite protolith occurred at high angles to incipient S2. Constrictional-prolate D4 shows moderately NE-plunging azimuths defined by elongated hornblendite lenses, andalusite crystals in metapelite, crenulations in fuchsitic quartzite and sheath folding. D4 overlaps with a: 1) 2.03-2.01 Ga regional M3 metamorphic overprint; b) transpressional deformation at 2.2-1.9 Ga and c) 2.03 Ga transpressional, dextral shearing and thrusting around the CZ and d) formation of the Avoca, Bellavue and Baklykraal sheath folds and parallel lineations.

  8. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

    NASA Astrophysics Data System (ADS)

    Levashov, V. A.

    2016-03-01

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

  9. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors.

    PubMed

    Levashov, V A

    2016-03-07

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

  10. The 3D Structure of Some Diarrheal Causing Bacterial Toxins

    DTIC Science & Technology

    1991-07-01

    AD-A242 202 AD THE 3D STRUCTURE OF SOME DIARRHEAL CAUSING BACTERIAL TOXINS ANNUAL REPORT MARTIN SAX JULY 1, 1991 Supported by U.S. ARMY MEDICAL...21702-5012 162787A 162787A8714] AA tDA313380 11. TITLE (Include SeCUrit Clauftcatton) The 3D Structure of Some Diarrheal Causing Bacterial Toxins 12...speculative. 4 RBPRRlINCZB . 1. Marrack, P. T Kappler, J. Science 24.8, 705-711 (1990). 2. Spero et al. In Bacterial Toxins , VI 4, Ed. C Hardegree and A

  11. San Francisco Bay test case for 3-D model verification

    USGS Publications Warehouse

    Smith, Peter E.

    1994-01-01

    This paper describes a field test case for 3-D hydrodynamic model verification using data from Carquinez Strait in San Francisco Bay, California. It will be disseminated by the ASCE Computational Hydraulics task committee on 3-D Free-Surface Hydrodynamic Model Verifications during late 1994.

  12. Designing 3D Structure by 5-7 Kirigami

    NASA Astrophysics Data System (ADS)

    Gong, Xingting; Cho, Yigil; Castle, Toen; Sussman, Daniel; Kamien, Randall

    2015-03-01

    The purpose of this talk is to explore how one can create 3D structures from 2D materials through the art of kirigami. Kirigami expands upon origami by allowing not only folds, but also cuts, into materials. If we take an incompressible material such as paper and remove a hole from it, the paper will buckle into the third dimension once that hole is sealed in order to relieve strain. Thus, orienting cuts and folds in certain places throughout a sheet of paper can influence its ``pop-up,'' 3D structure. To narrow down the inverse design problem, we confined ourselves to making only one kind of cut (which we call the ``5-7 cut'') on a honeycomb grid, and we show how this single cut can give rise to arbitrarily complex three dimensional structures. A simple set of rules exists: (a) one 5-7 cut divides the material into 2 sections which can choose to pop-up or down independently of each other, (b) rows of uniform cuts must pop up or down in unison, giving (nearly) arbitrary 2D structure, and (c) the 5-7 cuts can be arranged in various ways to create 6 basic pop-up ``modes,'' which can then be arranged to give (nearly) arbitrary 3D structure. These simple rules allow a framework for designing targeted 3D structure from an initial 2D sheet of material. This work was supported by NSF EFRI-ODISSEI Grant EFRI 13-31583.

  13. Improved hybrid optimization algorithm for 3D protein structure prediction.

    PubMed

    Zhou, Changjun; Hou, Caixia; Wei, Xiaopeng; Zhang, Qiang

    2014-07-01

    A new improved hybrid optimization algorithm - PGATS algorithm, which is based on toy off-lattice model, is presented for dealing with three-dimensional protein structure prediction problems. The algorithm combines the particle swarm optimization (PSO), genetic algorithm (GA), and tabu search (TS) algorithms. Otherwise, we also take some different improved strategies. The factor of stochastic disturbance is joined in the particle swarm optimization to improve the search ability; the operations of crossover and mutation that are in the genetic algorithm are changed to a kind of random liner method; at last tabu search algorithm is improved by appending a mutation operator. Through the combination of a variety of strategies and algorithms, the protein structure prediction (PSP) in a 3D off-lattice model is achieved. The PSP problem is an NP-hard problem, but the problem can be attributed to a global optimization problem of multi-extremum and multi-parameters. This is the theoretical principle of the hybrid optimization algorithm that is proposed in this paper. The algorithm combines local search and global search, which overcomes the shortcoming of a single algorithm, giving full play to the advantage of each algorithm. In the current universal standard sequences, Fibonacci sequences and real protein sequences are certified. Experiments show that the proposed new method outperforms single algorithms on the accuracy of calculating the protein sequence energy value, which is proved to be an effective way to predict the structure of proteins.

  14. Interactive mapping on 3-D terrain models

    NASA Astrophysics Data System (ADS)

    Bernardin, T.; Cowgill, E.; Gold, R.; Hamann, B.; Kreylos, O.; Schmitt, A.

    2006-10-01

    We present an interactive, real-time mapping system for use with digital elevation models and remotely sensed multispectral imagery that aids geoscientists in the creation and interpretation of geologic/neotectonic maps at length scales of 10 m to 1000 km. Our system provides a terrain visualization of the surface of the Earth or other terrestrial planets by displaying a virtual terrain model generated from a digital elevation model overlain by a color texture generated from orthophotos or satellite imagery. We use a quadtree-based, multiresolution display method to render in real time high-resolution virtual terrain models that span large spatial regions. The system allows users to measure the orientations of geologic surfaces and record their observations by drawing lines directly on the virtual terrain model. In addition, interpretive surfaces can be generated from these drawings and displayed to facilitate understanding of the three-dimensional geometry of geologic surfaces. The main strength of our system is the combination of real-time rendering and interactive mapping performed directly on the virtual terrain model with the ability to navigate the scene while changing viewpoints arbitrarily during mapping. User studies and comparisons with commercially available mapping software show that our system improves mapping accuracy and efficiency and also yields observations that cannot be made with existing systems.

  15. 3D Modelling of Urban Terrain (Modelisation 3D de milie