unstructured intermediate states: Topics by Science.gov

Sample records for unstructured intermediate states

Surveying Unstructured Time of Adults with Mental Retardation Living in Two Community Settings: A Search for Normalization.

ERIC Educational Resources Information Center

Pierce, Thomas B., Jr.; And Others

1990-01-01

A survey assessed time spent in the community and/or on unstructured activities by randomly selected individuals in Intermediate Care Facilities for the Mentally Retarded (ICF/MR) (N=20) or minigroup home settings (N=20). Individuals in ICF/MR homes spent more time in the community with staff and made fewer choices of unstructured activities.…
Structure based aggregation studies reveal the presence of helix-rich intermediate during α-Synuclein aggregation

PubMed Central

Ghosh, Dhiman; Singh, Pradeep K.; Sahay, Shruti; Jha, Narendra Nath; Jacob, Reeba S.; Sen, Shamik; Kumar, Ashutosh; Riek, Roland; Maji, Samir K.

2015-01-01

Mechanistic understanding of nucleation dependent polymerization by α-synuclein (α-Syn) into toxic oligomers and amyloids is important for the drug development against Parkinson's disease. However the structural and morphological characterization during nucleation and subsequent fibrillation process of α-Syn is not clearly understood. Using a variety of complementary biophysical techniques monitoring entire pathway of nine different synucleins, we found that transition of unstructured conformation into β-sheet rich fibril formation involves helix-rich intermediates. These intermediates are common for all aggregating synucleins, contain high solvent-exposed hydrophobic surfaces, are cytotoxic to SHSY-5Y cells and accelerate α-Syn aggregation efficiently. A multidimensional NMR study characterizing the intermediate accompanied with site-specific fluorescence study suggests that the N-terminal and central portions mainly participate in the helix-rich intermediate formation while the C-terminus remained in an extended conformation. However, significant conformational transitions occur at the middle and at the C-terminus during helix to β-sheet transition as evident from Trp fluorescence study. Since partial helix-rich intermediates were also observed for other amyloidogenic proteins such as Aβ and IAPP, we hypothesize that this class of intermediates may be one of the important intermediates for amyloid formation pathway by many natively unstructured protein/peptides and represent a potential target for drug development against amyloid diseases. PMID:25784353
Atomistic structural ensemble refinement reveals non-native structure stabilizes a sub-millisecond folding intermediate of CheY

DOE PAGES

Shi, Jade; Nobrega, R. Paul; Schwantes, Christian; ...

2017-03-08

The dynamics of globular proteins can be described in terms of transitions between a folded native state and less-populated intermediates, or excited states, which can play critical roles in both protein folding and function. Excited states are by definition transient species, and therefore are difficult to characterize using current experimental techniques. We report an atomistic model of the excited state ensemble of a stabilized mutant of an extensively studied flavodoxin fold protein CheY. We employed a hybrid simulation and experimental approach in which an aggregate 42 milliseconds of all-atom molecular dynamics were used as an informative prior for the structuremore » of the excited state ensemble. The resulting prior was then refined against small-angle X-ray scattering (SAXS) data employing an established method (EROS). The most striking feature of the resulting excited state ensemble was an unstructured N-terminus stabilized by non-native contacts in a conformation that is topologically simpler than the native state. We then predict incisive single molecule FRET experiments, using these results, as a means of model validation. Our study demonstrates the paradigm of uniting simulation and experiment in a statistical model to study the structure of protein excited states and rationally design validating experiments.« less
Atomistic structural ensemble refinement reveals non-native structure stabilizes a sub-millisecond folding intermediate of CheY

NASA Astrophysics Data System (ADS)

Shi, Jade; Nobrega, R. Paul; Schwantes, Christian; Kathuria, Sagar V.; Bilsel, Osman; Matthews, C. Robert; Lane, T. J.; Pande, Vijay S.

2017-03-01

The dynamics of globular proteins can be described in terms of transitions between a folded native state and less-populated intermediates, or excited states, which can play critical roles in both protein folding and function. Excited states are by definition transient species, and therefore are difficult to characterize using current experimental techniques. Here, we report an atomistic model of the excited state ensemble of a stabilized mutant of an extensively studied flavodoxin fold protein CheY. We employed a hybrid simulation and experimental approach in which an aggregate 42 milliseconds of all-atom molecular dynamics were used as an informative prior for the structure of the excited state ensemble. This prior was then refined against small-angle X-ray scattering (SAXS) data employing an established method (EROS). The most striking feature of the resulting excited state ensemble was an unstructured N-terminus stabilized by non-native contacts in a conformation that is topologically simpler than the native state. Using these results, we then predict incisive single molecule FRET experiments as a means of model validation. This study demonstrates the paradigm of uniting simulation and experiment in a statistical model to study the structure of protein excited states and rationally design validating experiments.
Organized and Unstructured Activity Participation among Adolescents Involved with Child Protective Services in the United States

ERIC Educational Resources Information Center

Kwak, Yoonyoung; Lu, Ting; Christ, Sharon L.

2017-01-01

Background: Many adolescents are referred to Child Protective Services for possible maltreatment every year, but not much is known about their organized and unstructured activity participation. Objective: The purposes of this study are to provide a description of organized and unstructured activity participation for adolescents who were possible…
Implicit schemes and parallel computing in unstructured grid CFD

NASA Technical Reports Server (NTRS)

Venkatakrishnam, V.

1995-01-01

The development of implicit schemes for obtaining steady state solutions to the Euler and Navier-Stokes equations on unstructured grids is outlined. Applications are presented that compare the convergence characteristics of various implicit methods. Next, the development of explicit and implicit schemes to compute unsteady flows on unstructured grids is discussed. Next, the issues involved in parallelizing finite volume schemes on unstructured meshes in an MIMD (multiple instruction/multiple data stream) fashion are outlined. Techniques for partitioning unstructured grids among processors and for extracting parallelism in explicit and implicit solvers are discussed. Finally, some dynamic load balancing ideas, which are useful in adaptive transient computations, are presented.
α-helix to β-hairpin transition of human amylin monomer

NASA Astrophysics Data System (ADS)

Singh, Sadanand; Chiu, Chi-cheng; Reddy, Allam S.; de Pablo, Juan J.

2013-04-01

The human islet amylin polypeptide is produced along with insulin by pancreatic islets. Under some circumstances, amylin can aggregate to form amyloid fibrils, whose presence in pancreatic cells is a common pathological feature of Type II diabetes. A growing body of evidence indicates that small, early stage aggregates of amylin are cytotoxic. A better understanding of the early stages of the amylin aggregation process and, in particular, of the nucleation events leading to fibril growth could help identify therapeutic strategies. Recent studies have shown that, in dilute solution, human amylin can adopt an α-helical conformation, a β-hairpin conformation, or an unstructured coil conformation. While such states have comparable free energies, the β-hairpin state exhibits a large propensity towards aggregation. In this work, we present a detailed computational analysis of the folding pathways that arise between the various conformational states of human amylin in water. A free energy surface for amylin in explicit water is first constructed by resorting to advanced sampling techniques. Extensive transition path sampling simulations are then employed to identify the preferred folding mechanisms between distinct minima on that surface. Our results reveal that the α-helical conformer of amylin undergoes a transformation into the β-hairpin monomer through one of two mechanisms. In the first, misfolding begins through formation of specific contacts near the turn region, and proceeds via a zipping mechanism. In the second, misfolding occurs through an unstructured coil intermediate. The transition states for these processes are identified. Taken together, the findings presented in this work suggest that the inter-conversion of amylin between an α-helix and a β-hairpin is an activated process and could constitute the nucleation event for fibril growth.
A Simulated Intermediate State for Folding and Aggregation Provides Insights into ΔN6 β2-Microglobulin Amyloidogenic Behavior

PubMed Central

Estácio, Sílvia G.; Krobath, Heinrich; Vila-Viçosa, Diogo; Machuqueiro, Miguel; Shakhnovich, Eugene I.; Faísca, Patrícia F. N.

2014-01-01

A major component of ex vivo amyloid plaques of patients with dialysis-related amyloidosis (DRA) is a cleaved variant of β2-microglobulin (ΔN6) lacking the first six N-terminal residues. Here we perform a computational study on ΔN6, which provides clues to understand the amyloidogenicity of the full-length β2-microglobulin. Contrary to the wild-type form, ΔN6 is able to efficiently nucleate fibrillogenesis in vitro at physiological pH. This behavior is enhanced by a mild acidification of the medium such as that occurring in the synovial fluid of DRA patients. Results reported in this work, based on molecular simulations, indicate that deletion of the N-terminal hexapeptide triggers the formation of an intermediate state for folding and aggregation with an unstructured strand A and a native-like core. Strand A plays a pivotal role in aggregation by acting as a sticky hook in dimer assembly. This study further predicts that the detachment of strand A from the core is maximized at pH 6.2 resulting into higher aggregation efficiency. The structural mapping of the dimerization interface suggests that Tyr10, His13, Phe30 and His84 are hot-spot residues in ΔN6 amyloidogenesis. PMID:24809460
DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Jade; Nobrega, R. Paul; Schwantes, Christian

The dynamics of globular proteins can be described in terms of transitions between a folded native state and less-populated intermediates, or excited states, which can play critical roles in both protein folding and function. Excited states are by definition transient species, and therefore are difficult to characterize using current experimental techniques. We report an atomistic model of the excited state ensemble of a stabilized mutant of an extensively studied flavodoxin fold protein CheY. We employed a hybrid simulation and experimental approach in which an aggregate 42 milliseconds of all-atom molecular dynamics were used as an informative prior for the structuremore » of the excited state ensemble. The resulting prior was then refined against small-angle X-ray scattering (SAXS) data employing an established method (EROS). The most striking feature of the resulting excited state ensemble was an unstructured N-terminus stabilized by non-native contacts in a conformation that is topologically simpler than the native state. We then predict incisive single molecule FRET experiments, using these results, as a means of model validation. Our study demonstrates the paradigm of uniting simulation and experiment in a statistical model to study the structure of protein excited states and rationally design validating experiments.« less
A Parametric Analysis of Structured and Unstructured Q-Sort Data.

DTIC Science & Technology

1981-06-09

this consideration, a hypothesis intermediate between H0 and the general alternative of the form H’: Odk m 0, d = DI p....,D 2 and k=i, (where wjl -, the...judging-perceiving (J-P). The scores E-I and J-P, with the intercept, made up the subject design matrix. 56 (7) Sherlock collected Q-sorts from 80
The Impact of Unstructured Case Studies on Surface Learners: A Study of Second-Year Accounting Students

ERIC Educational Resources Information Center

Wynn-Williams, Kate; Beatson, Nicola; Anderson, Cameron

2016-01-01

The empirical study described here uses the R-SPQ-2F questionnaire [Biggs, J., Kember, D., & Leung, D. Y. (2001). The revised two-factor study process questionnaire: R-SPQ-2F. "British Journal of Educational Psychology," 71(1), 133-149] to test deep and surface approaches to learning in a university intermediate-level accounting…
Multiple chiral topological states in liquid crystals from unstructured light beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Loussert, Charles; Brasselet, Etienne, E-mail: e.brasselet@loma.u-bordeaux1.fr

2014-02-03

It is shown experimentally that unstructured light beams can generate a wealth of distinct metastable defect structures in thin films of chiral liquid crystals. Various kinds of individual chiral topological states are obtained as well as dimers and trimers, which correspond to the entanglement of several topological unit cells. Self-assembled nested assemblies of several metastable particle-like topological states can also be formed. Finally, we propose and experimentally demonstrate an opto-electrical approach to generate tailor-made architectures.
Fibrillar dimer formation of islet amyloid polypeptides

DOE PAGES

Chiu, Chi -cheng; de Pablo, Juan J.

2015-05-08

Amyloid deposits of human islet amyloid polypeptide (hIAPP), a 37-residue hormone co-produced with insulin, have been implicated in the development of type 2 diabetes. Residues 20 – 29 of hIAPP have been proposed to constitute the amyloidogenic core for the aggregation process, yet the segment is mostly unstructured in the mature fibril, according to solid-state NMR data. Here we use molecular simulations combined with bias-exchange metadynamics to characterize the conformational free energies of hIAPP fibrillar dimer and its derivative, pramlintide. We show that residues 20 – 29 are involved in an intermediate that exhibits transient β-sheets, consistent with recent experimentalmore » and simulation results. By comparing the aggregation of hIAPP and pramlintide, we illustrate the effects of proline residues on inhibition of the dimerization of IAPP. The mechanistic insights presented here could be useful for development of therapeutic inhibitors of hIAPP amyloid formation.« less
Fibrillar dimer formation of islet amyloid polypeptides

NASA Astrophysics Data System (ADS)

Chiu, Chi-cheng; de Pablo, Juan J.

2015-09-01

Amyloid deposits of human islet amyloid polypeptide (hIAPP), a 37-residue hormone co-produced with insulin, have been implicated in the development of type 2 diabetes. Residues 20 - 29 of hIAPP have been proposed to constitute the amyloidogenic core for the aggregation process, yet the segment is mostly unstructured in the mature fibril, according to solid-state NMR data. Here we use molecular simulations combined with bias-exchange metadynamics to characterize the conformational free energies of hIAPP fibrillar dimer and its derivative, pramlintide. We show that residues 20 - 29 are involved in an intermediate that exhibits transient β-sheets, consistent with recent experimental and simulation results. By comparing the aggregation of hIAPP and pramlintide, we illustrate the effects of proline residues on inhibition of the dimerization of IAPP. The mechanistic insights presented here could be useful for development of therapeutic inhibitors of hIAPP amyloid formation.
Puget Sound Dissolved Oxygen Modeling Study: Development of an Intermediate-Scale Hydrodynamic Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Zhaoqing; Khangaonkar, Tarang; Labiosa, Rochelle G.

2010-11-30

The Washington State Department of Ecology contracted with Pacific Northwest National Laboratory to develop an intermediate-scale hydrodynamic and water quality model to study dissolved oxygen and nutrient dynamics in Puget Sound and to help define potential Puget Sound-wide nutrient management strategies and decisions. Specifically, the project is expected to help determine 1) if current and potential future nitrogen loadings from point and non-point sources are significantly impairing water quality at a large scale and 2) what level of nutrient reductions are necessary to reduce or dominate human impacts to dissolved oxygen levels in the sensitive areas. In this study, anmore » intermediate-scale hydrodynamic model of Puget Sound was developed to simulate the hydrodynamics of Puget Sound and the Northwest Straits for the year 2006. The model was constructed using the unstructured Finite Volume Coastal Ocean Model. The overall model grid resolution within Puget Sound in its present configuration is about 880 m. The model was driven by tides, river inflows, and meteorological forcing (wind and net heat flux) and simulated tidal circulations, temperature, and salinity distributions in Puget Sound. The model was validated against observed data of water surface elevation, velocity, temperature, and salinity at various stations within the study domain. Model validation indicated that the model simulates tidal elevations and currents in Puget Sound well and reproduces the general patterns of the temperature and salinity distributions.« less
On unstructured grids and solvers

NASA Technical Reports Server (NTRS)

Barth, T. J.

1990-01-01

The fundamentals and the state-of-the-art technology for unstructured grids and solvers are highlighted. Algorithms and techniques pertinent to mesh generation are discussed. It is shown that grid generation and grid manipulation schemes rely on fast multidimensional searching. Flow solution techniques for the Euler equations, which can be derived from the integral form of the equations are discussed. Sample calculations are also provided.
Consequences of the Allee effect and intraspecific competition on population persistence under adverse environmental conditions.

PubMed

Petrovskii, Sergei; Blackshaw, Rod; Li, Bai-Lian

2008-02-01

The impact of intraspecific interactions on ecological stability and population persistence in terms of steady state(s) existence is considered theoretically based on a general competition model. We compare persistence of a structured population consisting of a few interacting (competitive) subpopulations, or groups, to persistence of the corresponding unstructured population. For a general case, we show that if the intra-group competition is stronger than the inter-group competition, then the structured population is less prone to extinction, i.e. it can persist in a parameter range where the unstructured population goes extinct. For a more specific case of a population with hierarchical competition, we show that relative viability of structured and unstructured populations depend on the type of density dependence in the population growth. Namely, while in the case of logistic growth, structured and unstructured populations exhibit equivalent persistence; in the case of Allee dynamics, the persistence of a hierarchically structured population is shown to be higher. We then apply these results to the case of behaviourally structured populations and demonstrate that an extreme form of individual aggression can be beneficial at the population level and enhance population persistence.
A partially folded structure of amyloid-beta(1-40) in an aqueous environment.

PubMed

Vivekanandan, Subramanian; Brender, Jeffrey R; Lee, Shirley Y; Ramamoorthy, Ayyalusamy

2011-07-29

Aggregation of the Aβ(1-40) peptide is linked to the development of extracellular plaques characteristic of Alzheimer's disease. While previous studies commonly show the Aβ(1-40) is largely unstructured in solution, we show that Aβ(1-40) can adopt a compact, partially folded structure. In this structure (PDB ID: 2LFM), the central hydrophobic region of the peptide forms a 3(10) helix from H13 to D23 and the N- and C-termini collapse against the helix due to the clustering of hydrophobic residues. Helical intermediates have been predicted to be crucial on-pathway intermediates in amyloid fibrillogenesis, and the structure presented here presents a new target for investigation of early events in Aβ(1-40) fibrillogenesis. Copyright © 2011 Elsevier Inc. All rights reserved.
Adaptive Neural Networks Decentralized FTC Design for Nonstrict-Feedback Nonlinear Interconnected Large-Scale Systems Against Actuator Faults.

PubMed

Li, Yongming; Tong, Shaocheng

The problem of active fault-tolerant control (FTC) is investigated for the large-scale nonlinear systems in nonstrict-feedback form. The nonstrict-feedback nonlinear systems considered in this paper consist of unstructured uncertainties, unmeasured states, unknown interconnected terms, and actuator faults (e.g., bias fault and gain fault). A state observer is designed to solve the unmeasurable state problem. Neural networks (NNs) are used to identify the unknown lumped nonlinear functions so that the problems of unstructured uncertainties and unknown interconnected terms can be solved. By combining the adaptive backstepping design principle with the combination Nussbaum gain function property, a novel NN adaptive output-feedback FTC approach is developed. The proposed FTC controller can guarantee that all signals in all subsystems are bounded, and the tracking errors for each subsystem converge to a small neighborhood of zero. Finally, numerical results of practical examples are presented to further demonstrate the effectiveness of the proposed control strategy.The problem of active fault-tolerant control (FTC) is investigated for the large-scale nonlinear systems in nonstrict-feedback form. The nonstrict-feedback nonlinear systems considered in this paper consist of unstructured uncertainties, unmeasured states, unknown interconnected terms, and actuator faults (e.g., bias fault and gain fault). A state observer is designed to solve the unmeasurable state problem. Neural networks (NNs) are used to identify the unknown lumped nonlinear functions so that the problems of unstructured uncertainties and unknown interconnected terms can be solved. By combining the adaptive backstepping design principle with the combination Nussbaum gain function property, a novel NN adaptive output-feedback FTC approach is developed. The proposed FTC controller can guarantee that all signals in all subsystems are bounded, and the tracking errors for each subsystem converge to a small neighborhood of zero. Finally, numerical results of practical examples are presented to further demonstrate the effectiveness of the proposed control strategy.
Reversible Aggregation Plays a Crucial Role on the Folding Landscape of p53 Core Domain

PubMed Central

Ishimaru, Daniella; Lima, Luis M. T. R.; Maia, Lenize F.; Lopez, Priscila M.; Ano Bom, Ana P.; Valente, Ana P.; Silva, Jerson L.

2004-01-01

The role of tumor suppressor protein p53 in cell cycle control depends on its flexible and partially unstructured conformation, which makes it crucial to understand its folding landscape. Here we report an intermediate structure of the core domain of the tumor suppressor protein p53 (p53C) during equilibrium and kinetic folding/unfolding transitions induced by guanidinium chloride. This partially folded structure was undetectable when investigated by intrinsic fluorescence. Indeed, the fluorescence data showed a simple two-state transition. On the other hand, analysis of far ultraviolet circular dichroism in 1.0 M guanidinium chloride demonstrated a high content of secondary structure, and the use of an extrinsic fluorescent probe, 4,4′-dianilino-1,1′ binaphthyl-5,5′-disulfonic acid, indicated an increase in exposure of the hydrophobic core at 1 M guanidinium chloride. This partially folded conformation of p53C was plagued by aggregation, as suggested by one-dimensional NMR and demonstrated by light-scattering and gel-filtration chromatography. Dissociation by high pressure of these aggregates reveals the reversibility of the process and that the aggregates have water-excluded cavities. Kinetic measurements show that the intermediate formed in a parallel reaction between unfolded and folded structures and that it is under fine energetic control. They are not only crucial to the folding pathway of p53C but may explain as well the vulnerability of p53C to undergo departure of the native to an inactive state, which makes the cell susceptible to malignant transformation. PMID:15298872

Characterisation of transition state structures for protein folding using 'high', 'medium' and 'low' {Phi}-values.

PubMed

Geierhaas, Christian D; Salvatella, Xavier; Clarke, Jane; Vendruscolo, Michele

2008-03-01

It has been suggested that Phi-values, which allow structural information about transition states (TSs) for protein folding to be obtained, are most reliably interpreted when divided into three classes (high, medium and low). High Phi-values indicate almost completely folded regions in the TS, intermediate Phi-values regions with a detectable amount of structure and low Phi-values indicate mostly unstructured regions. To explore the extent to which this classification can be used to characterise in detail the structure of TSs for protein folding, we used Phi-values divided into these classes as restraints in molecular dynamics simulations. This type of procedure is related to that used in NMR spectroscopy to define the structure of native proteins from the measurement of inter-proton distances derived from nuclear Overhauser effects. We illustrate this approach by determining the TS ensembles of five proteins and by showing that the results are similar to those obtained by using as restraints the actual numerical Phi-values measured experimentally. Our results indicate that the simultaneous consideration of a set of low-resolution Phi-values can provide sufficient information for characterising the architecture of a TS for folding of a protein.
Characterisation of transition state structures for protein folding using ‘high’, ‘medium’ and ‘low’ Φ-values

PubMed Central

Geierhaas, Christian D.; Salvatella, Xavier; Clarke, Jane; Vendruscolo, Michele

2008-01-01

It has been suggested that Φ-values, which allow structural information about transition states (TSs) for protein folding to be obtained, are most reliably interpreted when divided into three classes (high, medium and low). High Φ-values indicate almost completely folded regions in the TS, intermediate Φ-values regions with a detectable amount of structure and low Φ-values indicate mostly unstructured regions. To explore the extent to which this classification can be used to characterise in detail the structure of TSs for protein folding, we used Φ-values divided into these classes as restraints in molecular dynamics simulations. This type of procedure is related to that used in NMR spectroscopy to define the structure of native proteins from the measurement of inter-proton distances derived from nuclear Overhauser effects. We illustrate this approach by determining the TS ensembles of five proteins and by showing that the results are similar to those obtained by using as restraints the actual numerical Φ-values measured experimentally. Our results indicate that the simultaneous consideration of a set of low-resolution Φ-values can provide sufficient information for characterising the architecture of a TS for folding of a protein. PMID:18299294
Rotor Airloads Prediction Using Unstructured Meshes and Loose CFD/CSD Coupling

NASA Technical Reports Server (NTRS)

Biedron, Robert T.; Lee-Rausch, Elizabeth M.

2008-01-01

The FUN3D unsteady Reynolds-averaged Navier-Stokes solver for unstructured grids has been modified to allow prediction of trimmed rotorcraft airloads. The trim of the rotorcraft and the aeroelastic deformation of the rotor blades are accounted for via loose coupling with the CAMRAD II rotorcraft computational structural dynamics code. The set of codes is used to analyze the HART-II Baseline, Minimum Noise and Minimum Vibration test conditions. The loose coupling approach is found to be stable and convergent for the cases considered. Comparison of the resulting airloads and structural deformations with experimentally measured data is presented. The effect of grid resolution and temporal accuracy is examined. Rotorcraft airloads prediction presents a very substantial challenge for Computational Fluid Dynamics (CFD). Not only must the unsteady nature of the flow be accurately modeled, but since most rotorcraft blades are not structurally stiff, an accurate simulation must account for the blade structural dynamics. In addition, trim of the rotorcraft to desired thrust and moment targets depends on both aerodynamic loads and structural deformation, and vice versa. Further, interaction of the fuselage with the rotor flow field can be important, so that relative motion between the blades and the fuselage must be accommodated. Thus a complete simulation requires coupled aerodynamics, structures and trim, with the ability to model geometrically complex configurations. NASA has recently initiated a Subsonic Rotary Wing (SRW) Project under the overall Fundamental Aeronautics Program. Within the context of SRW are efforts aimed at furthering the state of the art of high-fidelity rotorcraft flow simulations, using both structured and unstructured meshes. Structured-mesh solvers have an advantage in computation speed, but even though remarkably complex configurations may be accommodated using the overset grid approach, generation of complex structured-mesh systems can require months to set up. As a result, many rotorcraft simulations using structured-grid CFD neglect the fuselage. On the other hand, unstructured-mesh solvers are easily able to handle complex geometries, but suffer from slower execution speed. However, advances in both computer hardware and CFD algorithms have made previously state-of-the-art computations routine for unstructured-mesh solvers, so that rotorcraft simulations using unstructured grids are now viable. The aim of the present work is to develop a first principles rotorcraft simulation tool based on an unstructured CFD solver.
An unstructured shock-fitting solver for hypersonic plasma flows in chemical non-equilibrium

NASA Astrophysics Data System (ADS)

Pepe, R.; Bonfiglioli, A.; D'Angola, A.; Colonna, G.; Paciorri, R.

2015-11-01

A CFD solver, using Residual Distribution Schemes on unstructured grids, has been extended to deal with inviscid chemical non-equilibrium flows. The conservative equations have been coupled with a kinetic model for argon plasma which includes the argon metastable state as independent species, taking into account electron-atom and atom-atom processes. Results in the case of an hypersonic flow around an infinite cylinder, obtained by using both shock-capturing and shock-fitting approaches, show higher accuracy of the shock-fitting approach.
Evolution of Resistance by Helicoverpa zea (Lepidoptera: Noctuidae) Infesting Insecticidal Crops in the Southern United States

PubMed Central

Onstad, David; Crain, Philip; Crespo, Andre; Hutchison, William; Buntin, David; Porter, Pat; Catchot, Angus; Cook, Don; Pilcher, Clint; Flexner, Lindsey; Higgins, Laura

2016-01-01

We created a deterministic, frequency-based model of the evolution of resistance by corn earworm, Helicoverpa zea (Boddie) (Lepidoptera: Noctuidae), to insecticidal traits expressed in crops planted in the heterogeneous landscapes of the southern United States. The model accounts for four generations of selection by insecticidal traits each year. We used the model results to investigate the influence of three factors on insect resistance management (IRM): 1) how does adding a third insecticidal trait to both corn and cotton affect durability of the products, 2) how does unstructured corn refuge influence IRM, and 3) how do block refuges (50% compliance) and blended refuges compare with regard to IRM? When Bt cotton expresses the same number of insecticidal traits, Bt corn with three insecticidal traits provides longer durability than Bt corn with two pyramided traits. Blended refuge provides similar durability for corn products compared with the same level of required block refuge when the rate of refuge compliance by farmers is 50%. Results for Mississippi and Texas are similar, but durabilities for corn traits are surprisingly lower in Georgia, where unstructured corn refuge is the highest of the three states, but refuge for Bt cotton is the lowest of the three states. Thus, unstructured corn refuge can be valuable for IRM but its influence is determined by selection for resistance by Bt cotton. PMID:26637533
The National Grid Project: A system overview

NASA Technical Reports Server (NTRS)

Gaither, Adam; Gaither, Kelly; Jean, Brian; Remotigue, Michael; Whitmire, John; Soni, Bharat; Thompson, Joe; Dannenhoffer,, John; Weatherill, Nigel

1995-01-01

The National Grid Project (NGP) is a comprehensive numerical grid generation software system that is being developed at the National Science Foundation (NSF) Engineering Research Center (ERC) for Computational Field Simulation (CFS) at Mississippi State University (MSU). NGP is supported by a coalition of U.S. industries and federal laboratories. The objective of the NGP is to significantly decrease the amount of time it takes to generate a numerical grid for complex geometries and to increase the quality of these grids to enable computational field simulations for applications in industry. A geometric configuration can be discretized into grids (or meshes) that have two fundamental forms: structured and unstructured. Structured grids are formed by intersecting curvilinear coordinate lines and are composed of quadrilateral (2D) and hexahedral (3D) logically rectangular cells. The connectivity of a structured grid provides for trivial identification of neighboring points by incrementing coordinate indices. Unstructured grids are composed of cells of any shape (commonly triangles, quadrilaterals, tetrahedra and hexahedra), but do not have trivial identification of neighbors by incrementing an index. For unstructured grids, a set of points and an associated connectivity table is generated to define unstructured cell shapes and neighboring points. Hybrid grids are a combination of structured grids and unstructured grids. Chimera (overset) grids are intersecting or overlapping structured grids. The NGP system currently provides a user interface that integrates both 2D and 3D structured and unstructured grid generation, a solid modeling topology data management system, an internal Computer Aided Design (CAD) system based on Non-Uniform Rational B-Splines (NURBS), a journaling language, and a grid/solution visualization system.
Advantages and disadvantages of unstructured cardiovascular risk factor screening for follow-up in primary care.

PubMed

de Boer, Anna W; de Mutsert, Renée; den Heijer, Martin; Rosendaal, Frits R; Jukema, Johan W; Blom, Jeanet W; Numans, Mattijs E

2016-07-01

In contrast to structured, integrated risk assessment in primary care, unstructured risk factor screening outside primary care and corresponding recommendations to consult a general practitioner (GP) are often based on one abnormal value of a single risk factor. This study investigates the advantages and disadvantages of unstructured screening of blood pressure and cholesterol outside primary care. After the baseline visit of the Netherlands Epidemiology of Obesity study (population-based prospective cohort study in persons aged 45-65 years, recruited 2008-2012) all participants received a letter with results of blood pressure and cholesterol, and a recommendation to consult a GP if results were abnormal. Four years after the start of the study, participants received a questionnaire about the follow-up of their results. The study population consisted of 6343 participants, 48% men, mean age 56 years, mean body mass index 30 kg/m(2). Of all participants 66% had an abnormal result and, of these, 49% had a treatment indication based on the risk estimation system SCORE-NL 2006. Of the 25% of the participants who did not consult a GP, 40% had a treatment indication. Of the participants with an abnormal result 19% were worried, of whom 60% had no treatment indication. In this population 51% of the participants with an abnormal result had unnecessarily received a recommendation to consult a GP, and 10% were unnecessarily worried. GPs should be informed about the complete risk assessment, and only participants at intermediate or high risk should receive a recommendation to consult a GP. © The European Society of Cardiology 2015.
An Introduction to Natural Language Processing: How You Can Get More From Those Electronic Notes You Are Generating.

PubMed

Kimia, Amir A; Savova, Guergana; Landschaft, Assaf; Harper, Marvin B

2015-07-01

Electronically stored clinical documents may contain both structured data and unstructured data. The use of structured clinical data varies by facility, but clinicians are familiar with coded data such as International Classification of Diseases, Ninth Revision, Systematized Nomenclature of Medicine-Clinical Terms codes, and commonly other data including patient chief complaints or laboratory results. Most electronic health records have much more clinical information stored as unstructured data, for example, clinical narrative such as history of present illness, procedure notes, and clinical decision making are stored as unstructured data. Despite the importance of this information, electronic capture or retrieval of unstructured clinical data has been challenging. The field of natural language processing (NLP) is undergoing rapid development, and existing tools can be successfully used for quality improvement, research, healthcare coding, and even billing compliance. In this brief review, we provide examples of successful uses of NLP using emergency medicine physician visit notes for various projects and the challenges of retrieving specific data and finally present practical methods that can run on a standard personal computer as well as high-end state-of-the-art funded processes run by leading NLP informatics researchers.
Higher Order Time Integration Schemes for the Unsteady Navier-Stokes Equations on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Jothiprasad, Giridhar; Mavriplis, Dimitri J.; Caughey, David A.

2002-01-01

The rapid increase in available computational power over the last decade has enabled higher resolution flow simulations and more widespread use of unstructured grid methods for complex geometries. While much of this effort has been focused on steady-state calculations in the aerodynamics community, the need to accurately predict off-design conditions, which may involve substantial amounts of flow separation, points to the need to efficiently simulate unsteady flow fields. Accurate unsteady flow simulations can easily require several orders of magnitude more computational effort than a corresponding steady-state simulation. For this reason, techniques for improving the efficiency of unsteady flow simulations are required in order to make such calculations feasible in the foreseeable future. The purpose of this work is to investigate possible reductions in computer time due to the choice of an efficient time-integration scheme from a series of schemes differing in the order of time-accuracy, and by the use of more efficient techniques to solve the nonlinear equations which arise while using implicit time-integration schemes. This investigation is carried out in the context of a two-dimensional unstructured mesh laminar Navier-Stokes solver.
Adaptive Fuzzy Output Feedback Control for Switched Nonlinear Systems With Unmodeled Dynamics.

PubMed

Tong, Shaocheng; Li, Yongming

2017-02-01

This paper investigates a robust adaptive fuzzy control stabilization problem for a class of uncertain nonlinear systems with arbitrary switching signals that use an observer-based output feedback scheme. The considered switched nonlinear systems possess the unstructured uncertainties, unmodeled dynamics, and without requiring the states being available for measurement. A state observer which is independent of switching signals is designed to solve the problem of unmeasured states. Fuzzy logic systems are used to identify unknown lumped nonlinear functions so that the problem of unstructured uncertainties can be solved. By combining adaptive backstepping design principle and small-gain approach, a novel robust adaptive fuzzy output feedback stabilization control approach is developed. The stability of the closed-loop system is proved via the common Lyapunov function theory and small-gain theorem. Finally, the simulation results are given to demonstrate the validity and performance of the proposed control strategy.
Sandia Unstructured Triangle Tabular Interpolation Package v 0.1 beta

DOE Office of Scientific and Technical Information (OSTI.GOV)

2013-09-24

The software interpolates tabular data, such as for equations of state, provided on an unstructured triangular grid. In particular, interpolation occurs in a two dimensional space by looking up the triangle in which the desired evaluation point resides and then performing a linear interpolation over the n-tuples associated with the nodes of the chosen triangle. The interface to the interpolation routines allows for automated conversion of units from those tabulated to the desired output units. when multiple tables are included in a data file, new tables may be generated by on-the-fly mixing of the provided tables
A finite-volume module for all-scale Earth-system modelling at ECMWF

NASA Astrophysics Data System (ADS)

Kühnlein, Christian; Malardel, Sylvie; Smolarkiewicz, Piotr

2017-04-01

We highlight recent advancements in the development of the finite-volume module (FVM) (Smolarkiewicz et al., 2016) for the IFS at ECMWF. FVM represents an alternative dynamical core that complements the operational spectral dynamical core of the IFS with new capabilities. Most notably, these include a compact-stencil finite-volume discretisation, flexible meshes, conservative non-oscillatory transport and all-scale governing equations. As a default, FVM solves the compressible Euler equations in a geospherical framework (Szmelter and Smolarkiewicz, 2010). The formulation incorporates a generalised terrain-following vertical coordinate. A hybrid computational mesh, fully unstructured in the horizontal and structured in the vertical, enables efficient global atmospheric modelling. Moreover, a centred two-time-level semi-implicit integration scheme is employed with 3D implicit treatment of acoustic, buoyant, and rotational modes. The associated 3D elliptic Helmholtz problem is solved using a preconditioned Generalised Conjugate Residual approach. The solution procedure employs the non-oscillatory finite-volume MPDATA advection scheme that is bespoke for the compressible dynamics on the hybrid mesh (Kühnlein and Smolarkiewicz, 2017). The recent progress of FVM is illustrated with results of benchmark simulations of intermediate complexity, and comparison to the operational spectral dynamical core of the IFS. C. Kühnlein, P.K. Smolarkiewicz: An unstructured-mesh finite-volume MPDATA for compressible atmospheric dynamics, J. Comput. Phys. (2017), in press. P.K. Smolarkiewicz, W. Deconinck, M. Hamrud, C. Kühnlein, G. Mozdzynski, J. Szmelter, N.P. Wedi: A finite-volume module for simulating global all-scale atmospheric flows, J. Comput. Phys. 314 (2016) 287-304. J. Szmelter, P.K. Smolarkiewicz: An edge-based unstructured mesh discretisation in geospherical framework, J. Comput. Phys. 229 (2010) 4980-4995.
The upwind control volume scheme for unstructured triangular grids

NASA Technical Reports Server (NTRS)

Giles, Michael; Anderson, W. Kyle; Roberts, Thomas W.

1989-01-01

A new algorithm for the numerical solution of the Euler equations is presented. This algorithm is particularly suited to the use of unstructured triangular meshes, allowing geometric flexibility. Solutions are second-order accurate in the steady state. Implementation of the algorithm requires minimal grid connectivity information, resulting in modest storage requirements, and should enhance the implementation of the scheme on massively parallel computers. A novel form of upwind differencing is developed, and is shown to yield sharp resolution of shocks. Two new artificial viscosity models are introduced that enhance the performance of the new scheme. Numerical results for transonic airfoil flows are presented, which demonstrate the performance of the algorithm.
A Solution Adaptive Technique Using Tetrahedral Unstructured Grids

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.

2000-01-01

An adaptive unstructured grid refinement technique has been developed and successfully applied to several three dimensional inviscid flow test cases. The method is based on a combination of surface mesh subdivision and local remeshing of the volume grid Simple functions of flow quantities are employed to detect dominant features of the flowfield The method is designed for modular coupling with various error/feature analyzers and flow solvers. Several steady-state, inviscid flow test cases are presented to demonstrate the applicability of the method for solving practical three-dimensional problems. In all cases, accurate solutions featuring complex, nonlinear flow phenomena such as shock waves and vortices have been generated automatically and efficiently.
Post-mortem characterization of fs laser-generated micro-pillars in Li(Ni1/3Mn1/3Co1/3)O2 electrodes by laser-induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Smyrek, P.; Zheng, Y.; Seifert, H. J.; Pfleging, W.

2016-03-01

NMC thick films were prepared by tape-casting and subsequent ultrafast laser-structuring. The lithium distribution in electrochemically cycled and unstructured or fs laser-structured NMC cathodes was investigated by using Laser-Induced Breakdown Spectroscopy (LIBS). The main goal is to develop an optimized three dimensional cell architecture with improved electrochemical properties based on studies of the homogeneity of the local State-of-Charge. LIBS experiments were carried out using a LIBS workstation equipped with a mode-locked diode pumped solid state Nd:YAG laser operating at a wavelength of 1063 nm. The element distribution was investigated using two different techniques: element mapping and element depth-profiling of the unstructured / fs laser-structured electrode surface. Results achieved from post-mortem studies using LIBS will be presented.
Prospects and expectations for unstructured methods

NASA Technical Reports Server (NTRS)

Baker, Timothy J.

1995-01-01

The last decade has witnessed a vigorous and sustained research effort on unstructured methods for computational fluid dynamics. Unstructured mesh generators and flow solvers have evolved to the point where they are now in use for design purposes throughout the aerospace industry. In this paper we survey the various mesh types, structured as well as unstructured, and examine their relative strengths and weaknesses. We argue that unstructured methodology does offer the best prospect for the next generation of computational fluid dynamics algorithms.
EVALUATING EXCESS DIETARY EXPOSURE OF YOUNG CHILDREN EATING IN CONTAMINATED ENVIRONMENTS

EPA Science Inventory

The United States' Food Quality Protection Act of 1996 requires more accurate assessment of children's aggregate exposures to environmental contaminants. Since children have unstructured eating behaviors, their excess exposures, caused by eating activities, becomes an importan...
Generation of unstructured grids and Euler solutions for complex geometries

NASA Technical Reports Server (NTRS)

Loehner, Rainald; Parikh, Paresh; Salas, Manuel D.

1989-01-01

Algorithms are described for the generation and adaptation of unstructured grids in two and three dimensions, as well as Euler solvers for unstructured grids. The main purpose is to demonstrate how unstructured grids may be employed advantageously for the economic simulation of both geometrically as well as physically complex flow fields.
Joint Extraction of Entities and Relations Using Reinforcement Learning and Deep Learning.

PubMed

Feng, Yuntian; Zhang, Hongjun; Hao, Wenning; Chen, Gang

2017-01-01

We use both reinforcement learning and deep learning to simultaneously extract entities and relations from unstructured texts. For reinforcement learning, we model the task as a two-step decision process. Deep learning is used to automatically capture the most important information from unstructured texts, which represent the state in the decision process. By designing the reward function per step, our proposed method can pass the information of entity extraction to relation extraction and obtain feedback in order to extract entities and relations simultaneously. Firstly, we use bidirectional LSTM to model the context information, which realizes preliminary entity extraction. On the basis of the extraction results, attention based method can represent the sentences that include target entity pair to generate the initial state in the decision process. Then we use Tree-LSTM to represent relation mentions to generate the transition state in the decision process. Finally, we employ Q -Learning algorithm to get control policy π in the two-step decision process. Experiments on ACE2005 demonstrate that our method attains better performance than the state-of-the-art method and gets a 2.4% increase in recall-score.
Joint Extraction of Entities and Relations Using Reinforcement Learning and Deep Learning

PubMed Central

Zhang, Hongjun; Chen, Gang

2017-01-01

We use both reinforcement learning and deep learning to simultaneously extract entities and relations from unstructured texts. For reinforcement learning, we model the task as a two-step decision process. Deep learning is used to automatically capture the most important information from unstructured texts, which represent the state in the decision process. By designing the reward function per step, our proposed method can pass the information of entity extraction to relation extraction and obtain feedback in order to extract entities and relations simultaneously. Firstly, we use bidirectional LSTM to model the context information, which realizes preliminary entity extraction. On the basis of the extraction results, attention based method can represent the sentences that include target entity pair to generate the initial state in the decision process. Then we use Tree-LSTM to represent relation mentions to generate the transition state in the decision process. Finally, we employ Q-Learning algorithm to get control policy π in the two-step decision process. Experiments on ACE2005 demonstrate that our method attains better performance than the state-of-the-art method and gets a 2.4% increase in recall-score. PMID:28894463

Wave Resource Characterization Using an Unstructured Grid Modeling Approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Wei-Cheng; Yang, Zhaoqing; Wang, Taiping

This paper presents a modeling study conducted on the central Oregon coast for wave resource characterization using the unstructured-grid SWAN model coupled with a nested-grid WWIII model. The flexibility of models of various spatial resolutions and the effects of open- boundary conditions simulated by a nested-grid WWIII model with different physics packages were evaluated. The model results demonstrate the advantage of the unstructured-grid modeling approach for flexible model resolution and good model skills in simulating the six wave resource parameters recommended by the International Electrotechnical Commission in comparison to the observed data in Year 2009 at National Data Buoy Centermore » Buoy 46050. Notably, spectral analysis indicates that the ST4 physics package improves upon the model skill of the ST2 physics package for predicting wave power density for large waves, which is important for wave resource assessment, device load calculation, and risk management. In addition, bivariate distributions show the simulated sea state of maximum occurrence with the ST4 physics package matched the observed data better than that with the ST2 physics package. This study demonstrated that the unstructured-grid wave modeling approach, driven by the nested-grid regional WWIII outputs with the ST4 physics package, can efficiently provide accurate wave hindcasts to support wave resource characterization. Our study also suggests that wind effects need to be considered if the dimension of the model domain is greater than approximately 100 km, or O (10^2 km).« less
Sensation Seeking and Adolescent Alcohol Use: Exploring the Mediating Role of Unstructured Socializing With Peers.

PubMed

Sznitman, Sharon; Engel-Yeger, Batya

2017-05-01

Researchers have theorized that adolescents high in sensation seeking are particularly sensitive to positive reinforcement and the rewarding outcomes of alcohol use, and thus that the personality vulnerability is a direct causal risk factor for alcohol use. In contrast, the routine activity perspective theorizes that part of the effect of sensation seeking on alcohol use goes through the propensity that sensation seekers have towards unstructured socializing with peers. The study tests a model with indirect and direct paths from sensation seeking and participation in unstructured peer socialization to adolescent alcohol use. Cross-sectional data were collected from 360 students in a state-secular Jewish high school (10th to 12th grade) in the center region of Israel. The sample was equally divided between boys (51.9%) and girls (48.1%), respondents' age ranged from 15 to 17 years (mean = 16.02 ± 0.85). Structural equation modeling was used to test the direct and indirect paths. While sensation seeking had a significant direct path to adolescent alcohol use, part of the association was mediated by unstructured socializing with peers. The mediated paths were similar for boys and girls alike. Sensation seeking is primarily biologically determined and prevention efforts are unlikely to modify this personality vulnerability. The results of this study suggest that a promising prevention avenue is to modify extracurricular participation patterns of vulnerable adolescents. © The Author 2017. Medical Council on Alcohol and Oxford University Press. All rights reserved.
A Deep Penetration Problem Calculation Using AETIUS:An Easy Modeling Discrete Ordinates Transport Code UsIng Unstructured Tetrahedral Mesh, Shared Memory Parallel

NASA Astrophysics Data System (ADS)

KIM, Jong Woon; LEE, Young-Ouk

2017-09-01

As computing power gets better and better, computer codes that use a deterministic method seem to be less useful than those using the Monte Carlo method. In addition, users do not like to think about space, angles, and energy discretization for deterministic codes. However, a deterministic method is still powerful in that we can obtain a solution of the flux throughout the problem, particularly as when particles can barely penetrate, such as in a deep penetration problem with small detection volumes. Recently, a new state-of-the-art discrete-ordinates code, ATTILA, was developed and has been widely used in several applications. ATTILA provides the capabilities to solve geometrically complex 3-D transport problems by using an unstructured tetrahedral mesh. Since 2009, we have been developing our own code by benchmarking ATTILA. AETIUS is a discrete ordinates code that uses an unstructured tetrahedral mesh such as ATTILA. For pre- and post- processing, Gmsh is used to generate an unstructured tetrahedral mesh by importing a CAD file (*.step) and visualizing the calculation results of AETIUS. Using a CAD tool, the geometry can be modeled very easily. In this paper, we describe a brief overview of AETIUS and provide numerical results from both AETIUS and a Monte Carlo code, MCNP5, in a deep penetration problem with small detection volumes. The results demonstrate the effectiveness and efficiency of AETIUS for such calculations.
High-Reproducibility and High-Accuracy Method for Automated Topic Classification

NASA Astrophysics Data System (ADS)

Lancichinetti, Andrea; Sirer, M. Irmak; Wang, Jane X.; Acuna, Daniel; Körding, Konrad; Amaral, Luís A. Nunes

2015-01-01

Much of human knowledge sits in large databases of unstructured text. Leveraging this knowledge requires algorithms that extract and record metadata on unstructured text documents. Assigning topics to documents will enable intelligent searching, statistical characterization, and meaningful classification. Latent Dirichlet allocation (LDA) is the state of the art in topic modeling. Here, we perform a systematic theoretical and numerical analysis that demonstrates that current optimization techniques for LDA often yield results that are not accurate in inferring the most suitable model parameters. Adapting approaches from community detection in networks, we propose a new algorithm that displays high reproducibility and high accuracy and also has high computational efficiency. We apply it to a large set of documents in the English Wikipedia and reveal its hierarchical structure.
Unstructured Finite Volume Computational Thermo-Fluid Dynamic Method for Multi-Disciplinary Analysis and Design Optimization

NASA Technical Reports Server (NTRS)

Majumdar, Alok; Schallhorn, Paul

1998-01-01

This paper describes a finite volume computational thermo-fluid dynamics method to solve for Navier-Stokes equations in conjunction with energy equation and thermodynamic equation of state in an unstructured coordinate system. The system of equations have been solved by a simultaneous Newton-Raphson method and compared with several benchmark solutions. Excellent agreements have been obtained in each case and the method has been found to be significantly faster than conventional Computational Fluid Dynamic(CFD) methods and therefore has the potential for implementation in Multi-Disciplinary analysis and design optimization in fluid and thermal systems. The paper also describes an algorithm of design optimization based on Newton-Raphson method which has been recently tested in a turbomachinery application.
Organized Sports and Unstructured Active Play as Physical Activity Sources in Children From Low-Income, Chicago Households.

PubMed

Appelhans, Bradley M; Li, Hong

2016-08-01

This study tested associations of organized sports participation and unstructured active play with overall moderate and vigorous physical activity (MVPA) in low-income children and examined factors associated with participation frequency. Research staff visited 88 low-income Chicago households with children ages 6-13 years. MVPA was assessed through 7-day accelerometry. Researchers documented the home availability of physical activity equipment. Caregivers reported on child participation in organized sports and unstructured active play, family support for physical activity, perceived neighborhood safety, and access to neighborhood physical activity venues. Despite similar participation in organized sports and unstructured active play, boys accumulated more MVPA than girls. MVPA was predicted by an interaction between gender and unstructured active play. Boys accumulated 23-45 additional minutes of weekday MVPA and 53-62 additional minutes of weekend MVPA through unstructured active play, with no such associations in girls. Higher reported neighborhood safety and family support for physical activity were associated with engagement in unstructured active play for both genders, and with participation in organized sports for girls. Physical activity interventions for low-income, urban children should emphasize unstructured active play, particularly in boys. Fostering family support for physical activity and safe play environments may be critical intervention components.
Professional Development through Faculty Learning Communities

ERIC Educational Resources Information Center

Glowacki-Dudka, Michelle; Brown, Michael P.

2007-01-01

Faculty learning communities (FLC) provide opportunities for professional development and personal growth within university settings. Some FLC are structured; others are unstructured. Faculty at a mid-sized Midwestern state university were asked a series of close- and open-ended questions that examined the reasons for and benefits from their…
The Feasibility of Adaptive Unstructured Computations On Petaflops Systems

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Oliker, Leonid; Heber, Gerd; Gao, Guang; Saini, Subhash (Technical Monitor)

1999-01-01

This viewgraph presentation covers the advantages of mesh adaptation, unstructured grids, and dynamic load balancing. It illustrates parallel adaptive communications, and explains PLUM (Parallel dynamic load balancing for adaptive unstructured meshes), and PSAW (Proper Self Avoiding Walks).
Implicit flux-split Euler schemes for unsteady aerodynamic analysis involving unstructured dynamic meshes

NASA Technical Reports Server (NTRS)

Batina, John T.

1990-01-01

Improved algorithms for the solution of the time-dependent Euler equations are presented for unsteady aerodynamic analysis involving unstructured dynamic meshes. The improvements have been developed recently to the spatial and temporal discretizations used by unstructured grid flow solvers. The spatial discretization involves a flux-split approach which is naturally dissipative and captures shock waves sharply with at most one grid point within the shock structure. The temporal discretization involves an implicit time-integration shceme using a Gauss-Seidel relaxation procedure which is computationally efficient for either steady or unsteady flow problems. For example, very large time steps may be used for rapid convergence to steady state, and the step size for unsteady cases may be selected for temporal accuracy rather than for numerical stability. Steady and unsteady flow results are presented for the NACA 0012 airfoil to demonstrate applications of the new Euler solvers. The unsteady results were obtained for the airfoil pitching harmonically about the quarter chord. The resulting instantaneous pressure distributions and lift and moment coefficients during a cycle of motion compare well with experimental data. The paper presents a description of the Euler solvers along with results and comparisons which assess the capability.
Accuracy of an unstructured-grid upwind-Euler algorithm for the ONERA M6 wing

NASA Technical Reports Server (NTRS)

Batina, John T.

1991-01-01

Improved algorithms for the solution of the three-dimensional, time-dependent Euler equations are presented for aerodynamic analysis involving unstructured dynamic meshes. The improvements have been developed recently to the spatial and temporal discretizations used by unstructured-grid flow solvers. The spatial discretization involves a flux-split approach that is naturally dissipative and captures shock waves sharply with at most one grid point within the shock structure. The temporal discretization involves either an explicit time-integration scheme using a multistage Runge-Kutta procedure or an implicit time-integration scheme using a Gauss-Seidel relaxation procedure, which is computationally efficient for either steady or unsteady flow problems. With the implicit Gauss-Seidel procedure, very large time steps may be used for rapid convergence to steady state, and the step size for unsteady cases may be selected for temporal accuracy rather than for numerical stability. Steady flow results are presented for both the NACA 0012 airfoil and the Office National d'Etudes et de Recherches Aerospatiales M6 wing to demonstrate applications of the new Euler solvers. The paper presents a description of the Euler solvers along with results and comparisons that assess the capability.
Implicit flux-split Euler schemes for unsteady aerodynamic analysis involving unstructured dynamic meshes

NASA Technical Reports Server (NTRS)

Batina, John T.

1990-01-01

Improved algorithm for the solution of the time-dependent Euler equations are presented for unsteady aerodynamic analysis involving unstructured dynamic meshes. The improvements were developed recently to the spatial and temporal discretizations used by unstructured grid flow solvers. The spatial discretization involves a flux-split approach which is naturally dissipative and captures shock waves sharply with at most one grid point within the shock structure. The temporal discretization involves an implicit time-integration scheme using a Gauss-Seidel relaxation procedure which is computationally efficient for either steady or unsteady flow problems. For example, very large time steps may be used for rapid convergence to steady state, and the step size for unsteady cases may be selected for temporal accuracy rather than for numerical stability. Steady and unsteady flow results are presented for the NACA 0012 airfoil to demonstrate applications of the new Euler solvers. The unsteady results were obtained for the airfoil pitching harmonically about the quarter chord. The resulting instantaneous pressure distributions and lift and moment coefficients during a cycle of motion compare well with experimental data. A description of the Euler solvers is presented along with results and comparisons which assess the capability.
On Multi-Dimensional Unstructured Mesh Adaption

NASA Technical Reports Server (NTRS)

Wood, William A.; Kleb, William L.

1999-01-01

Anisotropic unstructured mesh adaption is developed for a truly multi-dimensional upwind fluctuation splitting scheme, as applied to scalar advection-diffusion. The adaption is performed locally using edge swapping, point insertion/deletion, and nodal displacements. Comparisons are made versus the current state of the art for aggressive anisotropic unstructured adaption, which is based on a posteriori error estimates. Demonstration of both schemes to model problems, with features representative of compressible gas dynamics, show the present method to be superior to the a posteriori adaption for linear advection. The performance of the two methods is more similar when applied to nonlinear advection, with a difference in the treatment of shocks. The a posteriori adaption can excessively cluster points to a shock, while the present multi-dimensional scheme tends to merely align with a shock, using fewer nodes. As a consequence of this alignment tendency, an implementation of eigenvalue limiting for the suppression of expansion shocks is developed for the multi-dimensional distribution scheme. The differences in the treatment of shocks by the adaption schemes, along with the inherently low levels of artificial dissipation in the fluctuation splitting solver, suggest the present method is a strong candidate for applications to compressible gas dynamics.
Best Practices for Unstructured Grid Shock-Fitting

NASA Technical Reports Server (NTRS)

McCoud, Peter L.

2017-01-01

Unstructured grid solvers have well-known issues predicting surface heat fluxes when strong shocks are present. Various efforts have been made to address the underlying numerical issues that cause the erroneous predictions. The present work addresses some of the shortcomings of unstructured grid solvers, not by addressing the numerics, but by applying structured grid best practices to unstructured grids. A methodology for robust shock detection and shock-fitting is outlined and applied to production-relevant cases. Results
Adaption of unstructured meshes using node movement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carpenter, J.G.; McRae, V.D.S.

1996-12-31

The adaption algorithm of Benson and McRae is modified for application to unstructured grids. The weight function generation was modified for application to unstructured grids and movement was limited to prevent cross over. A NACA 0012 airfoil is used as a test case to evaluate the modified algorithm when applied to unstructured grids and compared to results obtained by Warren. An adaptive mesh solution for the Sudhoo and Hall four element airfoil is included as a demonstration case.
Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations.

PubMed

Ithuralde, Raúl Esteban; Roitberg, Adrián Enrique; Turjanski, Adrián Gustavo

2016-07-20

Intrinsically disordered proteins (IDPs) are a set of proteins that lack a definite secondary structure in solution. IDPs can acquire tertiary structure when bound to their partners; therefore, the recognition process must also involve protein folding. The nature of the transition state (TS), structured or unstructured, determines the binding mechanism. The characterization of the TS has become a major challenge for experimental techniques and molecular simulations approaches since diffusion, recognition, and binding is coupled to folding. In this work we present atomistic molecular dynamics (MD) simulations that sample the free energy surface of the coupled folding and binding of the transcription factor c-myb to the cotranscription factor CREB binding protein (CBP). This process has been recently studied and became a model to study IDPs. Despite the plethora of available information, we still do not know how c-myb binds to CBP. We performed a set of atomistic biased MD simulations running a total of 15.6 μs. Our results show that c-myb folds very fast upon binding to CBP with no unique pathway for binding. The process can proceed through both structured or unstructured TS's with similar probabilities. This finding reconciles previous seemingly different experimental results. We also performed Go-type coarse-grained MD of several structured and unstructured models that indicate that coupled folding and binding follows a native contact mechanism. To the best of our knowledge, this is the first atomistic MD simulation that samples the free energy surface of the coupled folding and binding processes of IDPs.
An assessment of the adaptive unstructured tetrahedral grid, Euler Flow Solver Code FELISA

NASA Technical Reports Server (NTRS)

Djomehri, M. Jahed; Erickson, Larry L.

1994-01-01

A three-dimensional solution-adaptive Euler flow solver for unstructured tetrahedral meshes is assessed, and the accuracy and efficiency of the method for predicting sonic boom pressure signatures about simple generic models are demonstrated. Comparison of computational and wind tunnel data and enhancement of numerical solutions by means of grid adaptivity are discussed. The mesh generation is based on the advancing front technique. The FELISA code consists of two solvers, the Taylor-Galerkin and the Runge-Kutta-Galerkin schemes, both of which are spacially discretized by the usual Galerkin weighted residual finite-element methods but with different explicit time-marching schemes to steady state. The solution-adaptive grid procedure is based on either remeshing or mesh refinement techniques. An alternative geometry adaptive procedure is also incorporated.
Comments regarding two upwind methods for solving two-dimensional external flows using unstructured grids

NASA Technical Reports Server (NTRS)

Kleb, W. L.

1994-01-01

Steady flow over the leading portion of a multicomponent airfoil section is studied using computational fluid dynamics (CFD) employing an unstructured grid. To simplify the problem, only the inviscid terms are retained from the Reynolds-averaged Navier-Stokes equations - leaving the Euler equations. The algorithm is derived using the finite-volume approach, incorporating explicit time-marching of the unsteady Euler equations to a time-asymptotic, steady-state solution. The inviscid fluxes are obtained through either of two approximate Riemann solvers: Roe's flux difference splitting or van Leer's flux vector splitting. Results are presented which contrast the solutions given by the two flux functions as a function of Mach number and grid resolution. Additional information is presented concerning code verification techniques, flow recirculation regions, convergence histories, and computational resources.
Navigating College

ERIC Educational Resources Information Center

Arum, Richard

2016-01-01

Students moving from high school to college in the United States typically confront a bewildering set of largely unstructured options. In the absence of clear signals about how to get the most out of college, they often choose pathways that involve limited academic rigor and engagement. In this article, Richard Arum describes a study that followed…
Overcoming the Challenges of Unstructured Data in Multisite, Electronic Medical Record-based Abstraction.

PubMed

Polnaszek, Brock; Gilmore-Bykovskyi, Andrea; Hovanes, Melissa; Roiland, Rachel; Ferguson, Patrick; Brown, Roger; Kind, Amy J H

2016-10-01

Unstructured data encountered during retrospective electronic medical record (EMR) abstraction has routinely been identified as challenging to reliably abstract, as these data are often recorded as free text, without limitations to format or structure. There is increased interest in reliably abstracting this type of data given its prominent role in care coordination and communication, yet limited methodological guidance exists. As standard abstraction approaches resulted in substandard data reliability for unstructured data elements collected as part of a multisite, retrospective EMR study of hospital discharge communication quality, our goal was to develop, apply and examine the utility of a phase-based approach to reliably abstract unstructured data. This approach is examined using the specific example of discharge communication for warfarin management. We adopted a "fit-for-use" framework to guide the development and evaluation of abstraction methods using a 4-step, phase-based approach including (1) team building; (2) identification of challenges; (3) adaptation of abstraction methods; and (4) systematic data quality monitoring. Unstructured data elements were the focus of this study, including elements communicating steps in warfarin management (eg, warfarin initiation) and medical follow-up (eg, timeframe for follow-up). After implementation of the phase-based approach, interrater reliability for all unstructured data elements demonstrated κ's of ≥0.89-an average increase of +0.25 for each unstructured data element. As compared with standard abstraction methodologies, this phase-based approach was more time intensive, but did markedly increase abstraction reliability for unstructured data elements within multisite EMR documentation.
Best Practices for Unstructured Grid Shock Fitting

NASA Technical Reports Server (NTRS)

McCloud, Peter L.

2017-01-01

Unstructured grid solvers have well-known issues predicting surface heat fluxes when strong shocks are present. Various efforts have been made to address the underlying numerical issues that cause the erroneous predictions. The present work addresses some of the shortcomings of unstructured grid solvers, not by addressing the numerics, but by applying structured grid best practices to unstructured grids. A methodology for robust shock detection and shock fitting is outlined and applied to production relevant cases. Results achieved by using the Loci-CHEM Computational Fluid Dynamics solver are provided.

Aspects of Unstructured Grids and Finite-Volume Solvers for the Euler and Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Barth, Timothy J.

1992-01-01

One of the major achievements in engineering science has been the development of computer algorithms for solving nonlinear differential equations such as the Navier-Stokes equations. In the past, limited computer resources have motivated the development of efficient numerical schemes in computational fluid dynamics (CFD) utilizing structured meshes. The use of structured meshes greatly simplifies the implementation of CFD algorithms on conventional computers. Unstructured grids on the other hand offer an alternative to modeling complex geometries. Unstructured meshes have irregular connectivity and usually contain combinations of triangles, quadrilaterals, tetrahedra, and hexahedra. The generation and use of unstructured grids poses new challenges in CFD. The purpose of this note is to present recent developments in the unstructured grid generation and flow solution technology.
Development of a Regional Structured and Unstructured Grid Methodology for Chemically Reactive Turbulent Flows

NASA Astrophysics Data System (ADS)

Stefanski, Douglas Lawrence

A finite volume method for solving the Reynolds Averaged Navier-Stokes (RANS) equations on unstructured hybrid grids is presented. Capabilities for handling arbitrary mixtures of reactive gas species within the unstructured framework are developed. The modeling of turbulent effects is carried out via the 1998 Wilcox k -- o model. This unstructured solver is incorporated within VULCAN -- a multi-block structured grid code -- as part of a novel patching procedure in which non-matching interfaces between structured blocks are replaced by transitional unstructured grids. This approach provides a fully-conservative alternative to VULCAN's non-conservative patching methods for handling such interfaces. In addition, the further development of the standalone unstructured solver toward large-eddy simulation (LES) applications is also carried out. Dual time-stepping using a Crank-Nicholson formulation is added to recover time-accuracy, and modeling of sub-grid scale effects is incorporated to provide higher fidelity LES solutions for turbulent flows. A switch based on the work of Ducros, et al., is implemented to transition from a monotonicity-preserving flux scheme near shocks to a central-difference method in vorticity-dominated regions in order to better resolve small-scale turbulent structures. The updated unstructured solver is used to carry out large-eddy simulations of a supersonic constrained mixing layer.
An RNA internal loop acts as a hinge to facilitate ribozyme folding and catalysis.

PubMed Central

Szewczak, A A; Cech, T R

1997-01-01

RNA molecules commonly consist of helical regions separated by internal loops, and in many cases these internal loops have been found to assume stable structures. We have examined the function and dynamics of an internal loop, J5/5a, that joins the two halves of the P4-P6 domain of the Tetrahymena self-splicing group I intron. P4-P6 RNAs with mutations in the J5/5a region showed nondenaturing gel electrophoretic mobilities and levels of Fe(II)-EDTA cleavage protection intermediate between those of wild-type RNA and a mutant incapable of folding into the native P4-P6 tertiary structure. Mutants with the least structured J5/5a loops behaved the most like wild-type P4-P6, and required smaller amounts of Mg2+ to rescue folding. The activity of reconstituted introns containing mutant P4-P6 RNAs correlated similarly with the nature of the J5/5a mutation. Our results suggest that, in solution, the P4-P6 RNA is in a two-state equilibrium between folded and unfolded states. We conclude that this internal loop mainly acts as a flexible hinge, allowing the coaxially stacked helical regions on either side of it to interact via specific tertiary contacts. To a lesser extent, the specific bases within the loop contribute to folding. Furthermore, it is crucial that the junction remain unstructured in the unfolded state. These conclusions cannot be derived from a simple examination of the P4-P6 crystal structure (Cate JH et al., 1996, Science 273:1678-1685), showing once again that structure determination must be supplemented with mutational and thermodynamic analysis to provide a complete picture of a folded macromolecule. PMID:9257643
Kinetically trapped metastable intermediate of a disulfide-deficient mutant of the starch-binding domain of glucoamylase.

PubMed

Sugimoto, Hayuki; Nakaura, Miho; Nishimura, Shigenori; Karita, Shuichi; Miyake, Hideo; Tanaka, Akiyoshi

2009-08-01

Refolding of a thermally unfolded disulfide-deficient mutant of the starch-binding domain of glucoamylase was investigated using differential scanning calorimetry, isothermal titration calorimetry, CD, and (1)H NMR. When the protein solution was rapidly cooled from a higher temperature, a kinetic intermediate was formed during refolding. The intermediate was unexpectedly stable compared with typical folding intermediates that have short half-lives. It was shown that this intermediate contained substantial secondary structure and tertiary packing and had the same binding ability with beta-cyclodextrin as the native state, suggesting that the intermediate is highly-ordered and native-like on the whole. These characteristics differ from those of partially folded intermediates such as molten globule states. Far-UV CD spectra showed that the secondary structure was once disrupted during the transition from the intermediate to the native state. These results suggest that the intermediate could be an off-pathway type, possibly a misfolded state, that has to undergo unfolding on its way to the native state.
Overcoming the Challenges of Unstructured Data in Multi-site, Electronic Medical Record-based Abstraction

PubMed Central

Polnaszek, Brock; Gilmore-Bykovskyi, Andrea; Hovanes, Melissa; Roiland, Rachel; Ferguson, Patrick; Brown, Roger; Kind, Amy JH

2014-01-01

Background Unstructured data encountered during retrospective electronic medical record (EMR) abstraction has routinely been identified as challenging to reliably abstract, as this data is often recorded as free text, without limitations to format or structure. There is increased interest in reliably abstracting this type of data given its prominent role in care coordination and communication, yet limited methodological guidance exists. Objective As standard abstraction approaches resulted in sub-standard data reliability for unstructured data elements collected as part of a multi-site, retrospective EMR study of hospital discharge communication quality, our goal was to develop, apply and examine the utility of a phase-based approach to reliably abstract unstructured data. This approach is examined using the specific example of discharge communication for warfarin management. Research Design We adopted a “fit-for-use” framework to guide the development and evaluation of abstraction methods using a four step, phase-based approach including (1) team building, (2) identification of challenges, (3) adaptation of abstraction methods, and (4) systematic data quality monitoring. Measures Unstructured data elements were the focus of this study, including elements communicating steps in warfarin management (e.g., warfarin initiation) and medical follow-up (e.g., timeframe for follow-up). Results After implementation of the phase-based approach, inter-rater reliability for all unstructured data elements demonstrated kappas of ≥ 0.89 -- an average increase of + 0.25 for each unstructured data element. Conclusions As compared to standard abstraction methodologies, this phase-based approach was more time intensive, but did markedly increase abstraction reliability for unstructured data elements within multi-site EMR documentation. PMID:27624585
The Changing Role of Government and Other Stakeholders in Vocational Education and Training.

ERIC Educational Resources Information Center

International Labour Office, Geneva (Switzerland).

Historically, the roles of the public and private sectors in VET have been characterized by the following broad stages: (1) unstructured and unregulated VET; (2) supply-driven, state dominated VET; and (3) market-driven VET. More recently, the combined forces of globalization, technological change, and liberalization of markets have forced…
Wave Transformation Over Reefs: Evaluation of One-Dimensional Numerical Models

DTIC Science & Technology

2009-01-01

equations on an unstructured grid. Proceedings International Conference on Coastal Engineering ‘06 V1. San Diego, CA, 73-85. Baldock, T. E., P. Holmes , S...equations. Monthly Weather Review 91:99-164. Smith, J. M, A. R. Sherlock , and D. T. Resio. 2001. Steady state spectral wave model user’s manual
Structured background grids for generation of unstructured grids by advancing front method

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar

1991-01-01

A new method of background grid construction is introduced for generation of unstructured tetrahedral grids using the advancing-front technique. Unlike the conventional triangular/tetrahedral background grids which are difficult to construct and usually inadequate in performance, the new method exploits the simplicity of uniform Cartesian meshes and provides grids of better quality. The approach is analogous to solving a steady-state heat conduction problem with discrete heat sources. The spacing parameters of grid points are distributed over the nodes of a Cartesian background grid by interpolating from a few prescribed sources and solving a Poisson equation. To increase the control over the grid point distribution, a directional clustering approach is used. The new method is convenient to use and provides better grid quality and flexibility. Sample results are presented to demonstrate the power of the method.
Multigrid solution of compressible turbulent flow on unstructured meshes using a two-equation model

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.; Matinelli, L.

1994-01-01

The steady state solution of the system of equations consisting of the full Navier-Stokes equations and two turbulence equations has been obtained using a multigrid strategy of unstructured meshes. The flow equations and turbulence equations are solved in a loosely coupled manner. The flow equations are advanced in time using a multistage Runge-Kutta time-stepping scheme with a stability-bound local time step, while turbulence equations are advanced in a point-implicit scheme with a time step which guarantees stability and positivity. Low-Reynolds-number modifications to the original two-equation model are incorporated in a manner which results in well-behaved equations for arbitrarily small wall distances. A variety of aerodynamic flows are solved, initializing all quantities with uniform freestream values. Rapid and uniform convergence rates for the flow and turbulence equations are observed.
An assessment of unstructured grid technology for timely CFD analysis

NASA Technical Reports Server (NTRS)

Kinard, Tom A.; Schabowski, Deanne M.

1995-01-01

An assessment of two unstructured methods is presented in this paper. A tetrahedral unstructured method USM3D, developed at NASA Langley Research Center is compared to a Cartesian unstructured method, SPLITFLOW, developed at Lockheed Fort Worth Company. USM3D is an upwind finite volume solver that accepts grids generated primarily from the Vgrid grid generator. SPLITFLOW combines an unstructured grid generator with an implicit flow solver in one package. Both methods are exercised on three test cases, a wing, and a wing body, and a fully expanded nozzle. The results for the first two runs are included here and compared to the structured grid method TEAM and to available test data. On each test case, the set up procedure are described, including any difficulties that were encountered. Detailed descriptions of the solvers are not included in this paper.
Comparative Reliability of Structured Versus Unstructured Interviews in the Admission Process of a Residency Program

PubMed Central

Blouin, Danielle; Day, Andrew G.; Pavlov, Andrey

2011-01-01

Background Although never directly compared, structured interviews are reported as being more reliable than unstructured interviews. This study compared the reliability of both types of interview when applied to a common pool of applicants for positions in an emergency medicine residency program. Methods In 2008, one structured interview was added to the two unstructured interviews traditionally used in our resident selection process. A formal job analysis using the critical incident technique guided the development of the structured interview tool. This tool consisted of 7 scenarios assessing 4 of the domains deemed essential for success as a resident in this program. The traditional interview tool assessed 5 general criteria. In addition to these criteria, the unstructured panel members were asked to rate each candidate on the same 4 essential domains rated by the structured panel members. All 3 panels interviewed all candidates. Main outcomes were the overall, interitem, and interrater reliabilities, the correlations between interview panels, and the dimensionality of each interview tool. Results Thirty candidates were interviewed. The overall reliability reached 0.43 for the structured interview, and 0.81 and 0.71 for the unstructured interviews. Analyses of the variance components showed a high interrater, low interitem reliability for the structured interview, and a high interrater, high interitem reliability for the unstructured interviews. The summary measures from the 2 unstructured interviews were significantly correlated, but neither was correlated with the structured interview. Only the structured interview was multidimensional. Conclusions A structured interview did not yield a higher overall reliability than both unstructured interviews. The lower reliability is explained by a lower interitem reliability, which in turn is due to the multidimensionality of the interview tool. Both unstructured panels consistently rated a single dimension, even when prompted to assess the 4 specific domains established as essential to succeed in this residency program. PMID:23205201
Comparative reliability of structured versus unstructured interviews in the admission process of a residency program.

PubMed

Blouin, Danielle; Day, Andrew G; Pavlov, Andrey

2011-12-01

Although never directly compared, structured interviews are reported as being more reliable than unstructured interviews. This study compared the reliability of both types of interview when applied to a common pool of applicants for positions in an emergency medicine residency program. In 2008, one structured interview was added to the two unstructured interviews traditionally used in our resident selection process. A formal job analysis using the critical incident technique guided the development of the structured interview tool. This tool consisted of 7 scenarios assessing 4 of the domains deemed essential for success as a resident in this program. The traditional interview tool assessed 5 general criteria. In addition to these criteria, the unstructured panel members were asked to rate each candidate on the same 4 essential domains rated by the structured panel members. All 3 panels interviewed all candidates. Main outcomes were the overall, interitem, and interrater reliabilities, the correlations between interview panels, and the dimensionality of each interview tool. Thirty candidates were interviewed. The overall reliability reached 0.43 for the structured interview, and 0.81 and 0.71 for the unstructured interviews. Analyses of the variance components showed a high interrater, low interitem reliability for the structured interview, and a high interrater, high interitem reliability for the unstructured interviews. The summary measures from the 2 unstructured interviews were significantly correlated, but neither was correlated with the structured interview. Only the structured interview was multidimensional. A structured interview did not yield a higher overall reliability than both unstructured interviews. The lower reliability is explained by a lower interitem reliability, which in turn is due to the multidimensionality of the interview tool. Both unstructured panels consistently rated a single dimension, even when prompted to assess the 4 specific domains established as essential to succeed in this residency program.
Multigrid techniques for unstructured meshes

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.

1995-01-01

An overview of current multigrid techniques for unstructured meshes is given. The basic principles of the multigrid approach are first outlined. Application of these principles to unstructured mesh problems is then described, illustrating various different approaches, and giving examples of practical applications. Advanced multigrid topics, such as the use of algebraic multigrid methods, and the combination of multigrid techniques with adaptive meshing strategies are dealt with in subsequent sections. These represent current areas of research, and the unresolved issues are discussed. The presentation is organized in an educational manner, for readers familiar with computational fluid dynamics, wishing to learn more about current unstructured mesh techniques.
Unstructured Euler flow solutions using hexahedral cell refinement

NASA Technical Reports Server (NTRS)

Melton, John E.; Cappuccio, Gelsomina; Thomas, Scott D.

1991-01-01

An attempt is made to extend grid refinement into three dimensions by using unstructured hexahedral grids. The flow solver is developed using the TIGER (topologically Independent Grid, Euler Refinement) as the starting point. The program uses an unstructured hexahedral mesh and a modified version of the Jameson four-stage, finite-volume Runge-Kutta algorithm for integration of the Euler equations. The unstructured mesh allows for local refinement appropriate for each freestream condition, thereby concentrating mesh cells in the regions of greatest interest. This increases the computational efficiency because the refinement is not required to extend throughout the entire flow field.
An implicit higher-order spatially accurate scheme for solving time dependent flows on unstructured meshes

NASA Astrophysics Data System (ADS)

Tomaro, Robert F.

1998-07-01

The present research is aimed at developing a higher-order, spatially accurate scheme for both steady and unsteady flow simulations using unstructured meshes. The resulting scheme must work on a variety of general problems to ensure the creation of a flexible, reliable and accurate aerodynamic analysis tool. To calculate the flow around complex configurations, unstructured grids and the associated flow solvers have been developed. Efficient simulations require the minimum use of computer memory and computational times. Unstructured flow solvers typically require more computer memory than a structured flow solver due to the indirect addressing of the cells. The approach taken in the present research was to modify an existing three-dimensional unstructured flow solver to first decrease the computational time required for a solution and then to increase the spatial accuracy. The terms required to simulate flow involving non-stationary grids were also implemented. First, an implicit solution algorithm was implemented to replace the existing explicit procedure. Several test cases, including internal and external, inviscid and viscous, two-dimensional, three-dimensional and axi-symmetric problems, were simulated for comparison between the explicit and implicit solution procedures. The increased efficiency and robustness of modified code due to the implicit algorithm was demonstrated. Two unsteady test cases, a plunging airfoil and a wing undergoing bending and torsion, were simulated using the implicit algorithm modified to include the terms required for a moving and/or deforming grid. Secondly, a higher than second-order spatially accurate scheme was developed and implemented into the baseline code. Third- and fourth-order spatially accurate schemes were implemented and tested. The original dissipation was modified to include higher-order terms and modified near shock waves to limit pre- and post-shock oscillations. The unsteady cases were repeated using the higher-order spatially accurate code. The new solutions were compared with those obtained using the second-order spatially accurate scheme. Finally, the increased efficiency of using an implicit solution algorithm in a production Computational Fluid Dynamics flow solver was demonstrated for steady and unsteady flows. A third- and fourth-order spatially accurate scheme has been implemented creating a basis for a state-of-the-art aerodynamic analysis tool.
Tetrahedral-Mesh Simulation of Turbulent Flows with the Space-Time Conservative Schemes

NASA Technical Reports Server (NTRS)

Chang, Chau-Lyan; Venkatachari, Balaji; Cheng, Gary C.

2015-01-01

Direct numerical simulations of turbulent flows are predominantly carried out using structured, hexahedral meshes despite decades of development in unstructured mesh methods. Tetrahedral meshes offer ease of mesh generation around complex geometries and the potential of an orientation free grid that would provide un-biased small-scale dissipation and more accurate intermediate scale solutions. However, due to the lack of consistent multi-dimensional numerical formulations in conventional schemes for triangular and tetrahedral meshes at the cell interfaces, numerical issues exist when flow discontinuities or stagnation regions are present. The space-time conservative conservation element solution element (CESE) method - due to its Riemann-solver-free shock capturing capabilities, non-dissipative baseline schemes, and flux conservation in time as well as space - has the potential to more accurately simulate turbulent flows using unstructured tetrahedral meshes. To pave the way towards accurate simulation of shock/turbulent boundary-layer interaction, a series of wave and shock interaction benchmark problems that increase in complexity, are computed in this paper with triangular/tetrahedral meshes. Preliminary computations for the normal shock/turbulence interactions are carried out with a relatively coarse mesh, by direct numerical simulations standards, in order to assess other effects such as boundary conditions and the necessity of a buffer domain. The results indicate that qualitative agreement with previous studies can be obtained for flows where, strong shocks co-exist along with unsteady waves that display a broad range of scales, with a relatively compact computational domain and less stringent requirements for grid clustering near the shock. With the space-time conservation properties, stable solutions without any spurious wave reflections can be obtained without a need for buffer domains near the outflow/farfield boundaries. Computational results for the isotropic turbulent flow decay, at a relatively high turbulent Mach number, show a nicely behaved spectral decay rate for medium to high wave numbers. The high-order CESE schemes offer very robust solutions even with the presence of strong shocks or widespread shocklets. The explicit formulation in conjunction with a close to unity theoretical upper Courant number bound has the potential to offer an efficient numerical framework for general compressible turbulent flow simulations with unstructured meshes.
War Termination: Dreaming of the End and the Ultimate Triumph

DTIC Science & Technology

2004-05-17

and unstructured, art and science . To realize national strategic objectives and develop a triumphant peace, operational commanders must shun the...itself, war termination is both political and military, structured and unstructured, art and science . To realize national strategic objectives and...termination is political and military, structured and unstructured, art and science . By applying elements of operational art to war termination and
Unstructured Grid Generation Techniques and Software

NASA Technical Reports Server (NTRS)

Posenau, Mary-Anne K. (Editor)

1993-01-01

The Workshop on Unstructured Grid Generation Techniques and Software was conducted for NASA to assess its unstructured grid activities, improve the coordination among NASA centers, and promote technology transfer to industry. The proceedings represent contributions from Ames, Langley, and Lewis Research Centers, and the Johnson and Marshall Space Flight Centers. This report is a compilation of the presentations made at the workshop.
The Contribution of the Division of Radiophysics Murraybank Field Station to International Radio Astronomy

NASA Astrophysics Data System (ADS)

Wendt, Harry; Orchiston, Wayne; Slee, Bruce

During the 1950s Australia was one of the world's foremost astronomical nations owing primarily to the work of the dynamic radio astronomy group within the Commonwealth Scientific and Industrial Research Organisation's Division of Radiophysics. Most of the observations were made at the network of field stations maintained by the Division in or near Sydney, and one of these field stations was Murraybank in the north-western suburbs of Sydney. GVaucouleursDe1954The Magellanic Clouds and the GalaxyThe Observatory7423311954Obs....74...23DDe Vaucouleurs, G., 1954a. The Magellanic Clouds and the Galaxy. The Observatory, 74, 23-31. GVaucouleursDe1954The Magellanic Clouds and the Galaxy, IIThe Observatory741581641954Obs....74..158DDe Vaucouleurs, G., 1954b. The Magellanic Clouds and the Galaxy, II. The Observatory, 74, 158-164. GVaucouleursDe1961Classification and radial velocities of bright southern galaxiesMemoirs of the Royal Astronomical Society6869871961MmRAS..68...69DDe Vaucouleurs, G., 1961. Classification and radial velocities of bright southern galaxies. Memoirs of the Royal Astronomical Society, 68, 69-87. JDeane2006Vacuum Tube SupercomputerSydneyScience Foundation for Physics and the Australian Computer Museum SocietyDeane, J., 2006. Vacuum Tube Supercomputer. Sydney, Science Foundation for Physics and the Australian Computer Museum Society. NHDeiter1965Neutral hydrogen near the galactic polesAstErickson, W.C., Helfer, H.L., and Tatel, H.E., 1959. A survey of neutral hydrogen at high galactic latitudes. In Bracewell, 390-397. MWFeastADThackerayAJWesselink1957Radial velocities of southern B stars determined at the Radcliffe Observatory (Paper II) (summary)Monthly Notices of the Royal Astronomical Society1175791957MNRAS.117..579FFeast, M.W., Thackeray, A.D., and Wesselink, A.J., 1957. Radial velocities of southern B stars determined at the Radcliffe Observatory (Paper II) (summary). Monthly Notices of the Royal Astronomical Society, 117, 579. KCFreeman1970On the disks of spiral and SO galaxiesAstrophysical Journal1608118301970ApJ...160..811F10.1086/150474Freeman, K.C., 1970. On the disks of spiral and SO galaxies. Astrophysical Journal, 160, 811-830. Getmanzev, G.G., Tankevitch, K.S., and Troitzky, V.S., 1957. Detection of the spectral line of deuterium from the centre of the Galaxy on the wave-length of 91.6 cm. In van de Hulst, 90-91. HCGoldwireMGoss1967Microwave radiation of singly charged helium 3 from HII regionsAstrophysical Journal14915221967ApJ...149...15G10.1086/149225Goldwire, H.C., and Goss, M., 1967. Microwave radiation of singly charged helium 3 from HII regions. Astrophysical Journal, 149, 15-22. JLGreenstein1937The effect of absorbing clouds on the general absorption coefficientAnnals of the Astronomical Observatory of Harvard College105359369Greenstein, J.L., 1937. The effect of absorbing clouds on the general absorption coefficient. Annals of the Astronomical Observatory of Harvard College, 105, 359-369. CSGum1956The extent and excitation of the large H II region in Vela-PuppisThe Observatory761501531956Obs....76..150GGum, C.S., 1956. The extent and excitation of the large H II region in Vela-Puppis. The Observatory, 76, 150-153. KGHenize1956Catalogues of Hα-emission stars and nebulae in the Magellanic CloudsAstrophysical Journal Supplement23153441956ApJS....2..315H10.1086/190025Henize, K.G., 1956. Catalogues of Hα-emission stars and nebulae in the Magellanic Clouds. Astrophysical Journal Supplement, 2, 315-344. JVHindman1967A high resolution study of the distribution and motions of neutral hydrogen in the Small Cloud of MagellanAustralian Journal of Physics201471711967AuJPh..20..147H10.1071/PH670147Hindman, J.V., 1967. A high resolution study of the distribution and motions of neutral hydrogen in the Small Cloud of Magellan. Australian Journal of Physics, 20, 147-171. Hindman, J.V., Kerr, F.J., and McGee, R.X., 1963a. A low resolution hydrogen-line survey of the Magellanic system. II. Interpretation of results. Australian Journal of Physics, 16, 570-583. Hindman, J.V., McGee, R.X., Carter, A.W.L., Holmes, E.C.J., and Beard, M., 1963b. A low resolution hydrogen-line survey of the Magellanic system. I. Observations and digital reduction procedures. Australian Journal of Physics, 16, 552-569. Hodge, P.W., 1960. Studies of the Large Magellanic Cloud. I. The red globular clusters. Astrophysical Journal, 131, 351-357. Hodge, P.W., 1961. Studies of the Large Magellanic Cloud. V. The young populous clusters. Astrophysical Journal, 133, 413-419. WEHowardDGWentzelRXMcGee1963On a correlation between the radial velocities of optical and radio interstellar linesAstrophysical Journal13898810011963ApJ...138..988H10.1086/147700Howard, W.E., Wentzel, D.G., and McGee, R.X., 1963. On a correlation between the radial velocities of optical and radio interstellar lines. Astrophysical Journal, 138, 988-1001. HMJohnson1961The structure of the Small Magellanic CloudProceedings of the Astronomical Society of the Pacific7320281961PASP...73...20J10.1086/127613Johnson, H.M., 1961. The structure of the Small Magellanic Cloud. Proceedings of the Astronomical Society of the Pacific, 73, 20-28. KIKellermanWOrchistonBSlee2005Gordon James Stanley and the early development of radio astronomy in Australia and the United StatesPublications of the Astronomical Society of Australia2213232005PASA...22...13K10.1071/AS04008Kellerman, K.I., Orchiston, W., and Slee, B., 2005. Gordon James Stanley and the early development of radio astronomy in Australia and the United States. Publications of the Astronomical Society of Australia, 22, 13-23. Kerr, F.J., 1953. Minutes of the Hydrogen-Line Planning Committee Meeting dated 12 November. National Archives of Australia, Sydney, 972420 - C3830 - A1/3/17 Part 1. Kerr, F.J., 1954. Minutes of the Hydrogen Line Planning Committee Meeting dated 9 June. National Archives of Australia, Sydney, 972420 - C3830 - A1/3/17 Part 2. FJKerr1962Galactic velocity models and the interpretation of 21-cm surveysMonthly Notices of the Royal Astronomical Society1233273451962MNRAS.123..327KKerr, F.J., 1962. Galactic velocity models and the interpretation of 21-cm surveys. Monthly Notices of the Royal Astronomical Society, 123, 327-345. FJKerrJVHindmanBJRobinson1954Observations of the 21 cm line from the Magellanic CloudsAustralian Journal of Physics72973141954AuJPh...7..297K10.1071/PH540297Kerr, F.J., Hindman, J.V., and Robinson, B J., 1954. Observations of the 21 cm line from the Magellanic Clouds. Australian Journal of Physics, 7, 297-314. JVKuilenburg1972A systematic search for high-velocity hydrogen outside the Galactic Plane IIAstronomy and Astrophysics162761972A&A....16..276VKuilenburg, J.V., 1972. A systematic search for high-velocity hydrogen outside the Galactic Plane II. Astronomy and Astrophysics, 16, 276. KKKweeCAMullerGWesterhout1954The rotation of the inner parts of the galactic systemBulletin of the Astronomical Institutes of the Netherlands122112221954BAN....12..211KKwee, K.K., Muller, C.A., and Westerhout, G., 1954. The rotation of the inner parts of the galactic system. Bulletin of the Astronomical Institutes of the Netherlands, 12, 211-222. EMLindsay1958The cluster system of the Small Magellanic CloudMonthly Notices of the Royal Astronomical Society1181721821958MNRAS.118..172LLindsay, E.M., 1958. The cluster system of the Small Magellanic Cloud. Monthly Notices of the Royal Astronomical Society, 118, 172-182. EMLindsay1961A new catalogue of emission-line stars and planetary nebulae in the SmaDSMathewsonMNClearyJDMurray1974The Magellanic StreamAstrophysical Journal1902912961974ApJ...190..291M10.1086/152875Mathewson, D.S., Cleary, M.N., and Murray, J.D., 1974. The Magellanic Stream. Astrophysical Journal, 190, 291-296. Mathewson, D.S., Healey, J.R., and Rome, J.M., 1962. A radio survey of the southern Milky Way at a frequency of 1440 Mc/s. II. The continuum emission from the Galactic disk. Australian Journal of Physics, 15, 369-377. DSMathewsonSRWayteVLFordKRuan1987The `high velocity cloud' origin of the Magellanic systemProceedings of the Astronomical Society of Australia719251987PASAu...7...19MMathewson, D.S., Wayte, S.R., Ford, V.L., and Ruan, K., 1987. The `high velocity cloud' origin of the Magellanic system. Proceedings of the Astronomical Society of Australia, 7, 19-25. NMMcClure-GriffithsLStaveley-SmithFJLockmanMRCalabrettaHAFordPMWKalberlaTMurphyHNakanishiDJPisano2008An interaction of a Magellanic leading arm high-velocity cloud with the Milky Way diskAstrophysical Journal673L143L1462008ApJ...673L.143M10.1086/528683McClure-Griffiths, N.M., Staveley-Smith, L., Lockman, F.J., Calabretta, M.R., Ford, H.A., Kalberla, P.M. W., Murphy, T., Nakanishi, H., and Pisano, D.J., 2008. An interaction of a Magellanic leading arm high-velocity cloud with the Milky Way disk. Astrophysical Journal, 673, L143-L146. McCready, L.L., 1954. Letter to J.L. Pawsey, dated 19 August. National Archives of Australia, Sydney, 974347 - C3830 - F1/4/PAW/1. McCready, L.L., 1957. Letter to J.L. Pawsey, dated 28 October. National Archives of Australia, Sydney, 974347 - C3830 - F1/4/PAW/1. RXMcGee1964Large HI clouds in the GalaxyFJKerrThe Galaxy and the Magellanic Clouds. Proceedings of the International Astronomical Union Symposium No. 20 Held in Canberra March 18-28, 1963Australian Academy of Science. PpCanberra126130McGee, R.X., 1964. Large HI clouds in the Galaxy. In Kerr, F.J. (ed.). The Galaxy and the Magellanic Clouds. Proceedings of the International Astronomical Union Symposium No. 20 Held in Canberra March 18-28, 1963. Canberra, Australian Academy of Science. Pp. 126-130. McGee, R.X., and Milton, J.A., 1964. A sky survey of neutral hydrogen at λ 21 cm. III. Gas at higher radial velocities. Australian Journal of Physics, 17, 128-157. RXMcGeeJDMurray1961McGee, R.X., and Murray, J.D., 1961b. A sky survey of neutral hydrogen at λ 21 cm I. The general distribution and motions of the local gas. Australian Journal of Physics, 14, 260-278. McGee, R.X., Murray, J.D., and Milton, J.A., 1963. A sky survey of neutral hydrogen at λ 21 cm. II. The detailed distribution of low velocity gas. Australian Journal of Physics, 16, 136-170. RXMcGeeJDMurrayJLPawsey1961Streaming of interstellar hydrogen in the vicinity of the SunNature1899579591961Natur.189..957M10.1038/189957a0McGee, R.X., Murray, J.D., and Pawsey, J.L., 1961. Streaming of interstellar hydrogen in the vicinity of the Sun. Nature, 189, 957-959. KMMentenMJReidJForbrichABrunthaler2007The distance to the Orion NebulaAstronomy and Astrophysics4745155202007A&A...474..515M10.1051/0004-6361:20078247Menten, K.M., Reid, M.J., Forbrich, J., and Brunthaler, A., 2007. The distance to the Orion Nebula. Astronomy and Astrophysics, 474, 515-520. CAMullerGWesterhout1957A catalogue of 21-cm line profilesBulletin of the Astronomical Institutes of the Netherlands131511951957BAN....13..151MMuller, C.A., and Westerhout, G., 1957. A catalogue of 21-cm line profiles. Bulletin of the Astronomical Institutes of the Netherlands, 13, 151-195. JDMurrayRXMcGee1958A new hydrogen cloud in Pyxis-HydraThe Observatory782422441958Obs....78..242MMurray, J.D., and McGee, R.X., 1958. A new hydrogen cloud in Pyxis-Hydra. The Observatory, 78, 242-244. JDMurrayRXMcGee1959Neutral hydrogen gas in the Taurus-Orion region observed with a multichannel 21 cm line receiverAustralian Journal of Physics121271331959AuJPh..12..127M10.1071/PH590127Murray, J.D., and McGee, R.X., 1959. Neutral hydrogen gas in the Taurus-Orion region observed with a multichannel 21 cm line receiver. Australian Journal of Physics, 12, 127-133. JDMurrayRXMcGee1963A multi-channel hydrogen line (21 cm) receiverProceedings of the Institute of Radio Engineers Australia24191196Murray, J.D., and McGee, R.X., 1963. A multi-channel hydrogen line (21 cm) receiver. Proceedings of the Institute of Radio Engineers Australia, 24, 191-196. AOllongrenHCHulstvan de1957Corrections of 21-cm line profilesBulletin of the Astronomical Institutes of the Netherlands131962001957BAN....13..196OOllongren, A., and van de Hulst, H.C., 1957. Corrections of 21-cm line profiles. Bulletin of the Astronomical Institutes of the Netherlands, 13, 196-200. WOrchiston1993New Zealand's role in the identification of the first "radio stars"Southern Stars3546521993SouSt..35...46OOrchiston, W., 1993. New Zealand's role in the identification of the first "radio stars." Southern Stars, 35, 46-52. WOrchiston1994John Bolton, discrete sources, and the New Zealand field-trip of 1948Australian Journal of Physics475415471994AuJPh..47..541OOrchiston, W., 1994. John Bolton, discrete sources, and the New Zealand field-trip of 1948. Australian Journal of Physics, 47, 541-547 Orchiston, W., 2004. The rise and fall of the Chris Cross: a pioneering Australian radio telescope. In Orchiston, W., Stephenson, R., Debarbat, S., and Nha, I.-S. (eds.). Astronomical Instruments and Archives from the Asia-Pacific Region. Seoul, IAU Commission 41. Pp. 157-162. WOrchistonDMathewson2009Chris Christiansen and the Chris CrossJournal of Astronomical History and Heritage1211322009JAHH...12...11OOrchiston, W., and Mathewson, D., 2009. Chris Christiansen and the Chris Cross. Journal of Astronomical History and Heritage, 12, 11-32. WOrchistonBSlee2002Ingenuity and initiative in Australian radio astronomy: the Dover Heights `hole-in-the-ground' antennaJournal of Astronomical History and Heritage521342002JAHH....5...21OOrchiston, W., and Slee, B., 2002. Ingenuity and initiative in Australian radio astronomy: the Dover Heights `hole-in-the-ground' antenna. Journal of Astronomical History and Heritage, 5, 21-34. WOrchistonBSlee2005The Radiophysics field stations and the early development of radio astronomyWOrchistonThe New Astronomy: Opening the Electromagnetic Window and Expanding our View of Planet EarthSpringer. PpDordrecht11916810.1007/1-4020-3724-4_8Orchiston, W., and Slee, B., 2005. The Radiophysics field stations and the early development of radio astronomy. In Orchiston, W. (ed.). The New Astronomy: Opening the Electromagnetic Window and Expanding our View of Planet Earth. Dordrecht, Springer. Pp. 119-168. WOrchistonTNakamuraRStrom2011Highlighting the History of Astronomy in the Asia-Pacific RegionNew YorkSpringerOrchiston, W., Nakamura, T., and Strom, R. (eds.), 2011. Highlighting the History of Astronomy in the Asia-Pacific Region. New York, Springer. AEERodgersKADudevoirJCCarterBJFanousEKratzenberg2005Deuterium abundance in the interstellar gas of the Galactic Anticentre from the 327 MHz LineAstrophysical Journal630L41L442005ApJ...630L..41R10.1086/466524Rodgers, A.E.E., Dudevoir, K.A., Carter, J.C., Fanous, B.J., and Kratzenberg, E., 2005. Deuterium abundance in the interstellar gas of the Galactic Anticentre from the 327 MHz Line. Astrophysical Journal, 630, L41-L44. VCRubinWKFord1970Rotation of the Andromeda Nebula from a spectroscopic survey of emission regionsAstrophysical Journal1593794031970ApJ...159..379R10.1086/150317Rubin, V.C., and Ford, W.K., 1970. Rotation of the Andromeda Nebula from a spectroscopic survey of emission regions. Astrophysical Journal, 159, 379-403. MSchmidt1957Spiral structure in the inner parts of the galactic system derived from the hydrogen emission at 21-cm wavelengthBulletin of the Astronomical Institutes of the Netherlands132472681957BAN....13..247SSchmidt, M., 1957. Spiral structure in the inner parts of the galactic system derived from the hydrogen emission at 21-cm wavelength. Bulletin of the Astronomical Institutes of the Netherlands, 13, 247-268. GAShain1957The inclination to the Galactic Equator of the general magnetic field of LSSparkeJSGallagher2000Galaxies in the Universe: An IntroductionCambridge University PressCambridgeSparke, L.S., and Gallagher, J.S., 2000. Galaxies in the Universe: An Introduction, Cambridge, Cambridge University Press. SStanimirovicLStaveley-SmithJMDickeyRJSaultSLSnowden1999The large-scale HI structure of the Small Magellanic CloudMonthly Notices of the Royal Astronomical Society3024174361999MNRAS.302..417S10.1046/j.1365-8711.1999.02013.xStanimirovic, S., Staveley-Smith, L., Dickey, J.M., Sault, R.J., and Snowden, S.L., 1999. The large-scale HI structure of the Small Magellanic Cloud. Monthly Notices of the Royal Astronomical Society, 302, 417-436. GJStanleyRPrice1956An investigation of monochromatic radio emission of deuterium from the GalaxyNature177122112221956Natur.177.1221S10.1038/1771221a0Stanley, G.J., and Price, R., 1956. An investigation of monochromatic radio emission of deuterium from the Galaxy. Nature, 177, 1221-1222. Stanley, G.J., 1994. Recollections of John G. Bolton at Dover Heights and Caltech. Australian Journal of Physics, 47, 507-516. WTSullivan2009Cosmic Noise. A History of Early Radio AstronomyCambridge University PressCambridgeSullivan, W.T., 2009. Cosmic Noise. A History of Early Radio Astronomy. Cambridge, Cambridge University Press. Townes, C.H., 1957. Microwave and radio-frequency resonance lines of interest to radio astronomy. In van de Hulst, 92-103. HCHulstvan de1957Radio Astronomy, Proceedings from 4th IAU Symposium. International Astronomical UnionCambridgeCambridge University Pressvan de Hulst, H.C. (ed.), 1957. Radio Astronomy, Proceedings from 4th IAU Symposium. International Astronomical Union. Cambridge, Cambridge University Press. HCHulstvan de1958Density and velocity distribution of the interstellar gasReviews of Modern Physics309139231958RvMP...30..913V10.1103/RevModPhys.30.913van de Hulst, H.C., 1958. Density and velocity distribution of the interstellar gas. Reviews of Modern Physics, 30, 913-923. HCHulstvan deCAMullerJHOort1954The spiral structure of the outer part of the galactic system derived from the hydrogen emission at 21 cm wavelengthBulletin of the Astronomical Institutes of the Netherlands121171491954BAN....12..117Vvan de Hulst, H.C., Muller, C.A., and Oort, J.H., 1954. The spiral structure of the outer part of the galactic system derived from the hydrogen emission at 21 cm wavelength. Bulletin of the Astronomical Institutes of the Netherlands, 12, 117-149. HWoerdenvanRStrom2006The beginnings of radio astronomy in the NetherlandsJournal of Astronomical History and Heritage93202006JAHH....9....3Vvan Woerden, H., and Strom, R., 2006. The beginnings of radio astronomy in the Netherlands. Journal of Astronomical History and Heritage, 9, 3-20. PWannierGTWrixon1972An unusual high-velocity hydrogen featureAstrophysical Journal1731191231972ApJ...173L.119W10.1086/180930Wannier, P., and Wrixon, G.T., 1972. An unusual high-velocity hydrogen feature. Astrophysical Journal, 173, 119-123. Wendt, H.W., 2008. The Contribution of the CSIRO Division of Radiophysics Potts Hill and Murraybank Field Stations to International Radio Astronomy. Ph.D. Thesis, Centre for Astronomy, James Cook University, Townsville, Australia. Wendt, H., Orchiston, W., and Slee, B., 2008. W.N. Christiansen and the initial Australian investigation of the 21cm hydrogen line. Journal of Astronomical History and Heritage, 11, 185-193. Wendt, H.W., Orchiston, W., and Slee, W., 2011a. The contribution of the Division of Radiophysics Potts Hill field station to international radio astronomy. In Orchiston et al., 379-431. Wendt, H., Orchiston, W., and Slee, B., 2011b. The contribution of W.N. Christiansen to radio astronomy: 1948-1960. In Orchiston et al., 547-587. GWesterhout1957The distribution of atomic hydrogen in the outer parts of the galactic systemBulletin of the Astronomical Institutes of the Netherlands132012461957BAN....13..201WWesterhout, G., 1957. The distribution of atomic hydrogen in the outer parts of the galactic system. Bulletin of the Astronomical Institutes of the Netherlands, 13, 201-246. GWesterhout1958A survey of the continuous radiation from the galactic system at a frequency of 1390 Mc/sBulletin of the Astronomical Institutes of the Netherlands142152601958BAN....14..215WWesterhout, G., 1958. A survey of the continuous radiation from the galactic system at a frequency of 1390 Mc/s. Bulletin of the Astronomical Institutes of the Netherlands, 14, 215-260. JPWild1952The radio-frequency line spectrum of atomic hydrogen and its applications in astronomyAstrophysical Journal1152062211952ApJ...115..206W10.1086/145533Wild, J.P., 1952. The radio-frequency line spectrum of atomic hydrogen and its applications in astronomy. Astrophysical Journal, 115, 206-221.
Overview of Sensitivity Analysis and Shape Optimization for Complex Aerodynamic Configurations

NASA Technical Reports Server (NTRS)

Newman, Perry A.; Newman, James C., III; Barnwell, Richard W.; Taylor, Arthur C., III; Hou, Gene J.-W.

1998-01-01

This paper presents a brief overview of some of the more recent advances in steady aerodynamic shape-design sensitivity analysis and optimization, based on advanced computational fluid dynamics. The focus here is on those methods particularly well- suited to the study of geometrically complex configurations and their potentially complex associated flow physics. When nonlinear state equations are considered in the optimization process, difficulties are found in the application of sensitivity analysis. Some techniques for circumventing such difficulties are currently being explored and are included here. Attention is directed to methods that utilize automatic differentiation to obtain aerodynamic sensitivity derivatives for both complex configurations and complex flow physics. Various examples of shape-design sensitivity analysis for unstructured-grid computational fluid dynamics algorithms are demonstrated for different formulations of the sensitivity equations. Finally, the use of advanced, unstructured-grid computational fluid dynamics in multidisciplinary analyses and multidisciplinary sensitivity analyses within future optimization processes is recommended and encouraged.

LSPRAY-III: A Lagrangian Spray Module

NASA Technical Reports Server (NTRS)

Raju, M. S.

2008-01-01

LSPRAY-III is a Lagrangian spray solver developed for application with parallel computing and unstructured grids. It is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and/or Monte Carlo Probability Density Function (PDF) solvers. The solver accommodates the use of an unstructured mesh with mixed elements of either triangular, quadrilateral, and/or tetrahedral type for the gas flow grid representation. It is mainly designed to predict the flow, thermal and transport properties of a rapidly vaporizing spray because of its importance in aerospace application. The manual provides the user with an understanding of various models involved in the spray formulation, its code structure and solution algorithm, and various other issues related to parallelization and its coupling with other solvers. With the development of LSPRAY-III, we have advanced the state-of-the-art in spray computations in several important ways.
An Adaptive Unstructured Grid Method by Grid Subdivision, Local Remeshing, and Grid Movement

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.

1999-01-01

An unstructured grid adaptation technique has been developed and successfully applied to several three dimensional inviscid flow test cases. The approach is based on a combination of grid subdivision, local remeshing, and grid movement. For solution adaptive grids, the surface triangulation is locally refined by grid subdivision, and the tetrahedral grid in the field is partially remeshed at locations of dominant flow features. A grid redistribution strategy is employed for geometric adaptation of volume grids to moving or deforming surfaces. The method is automatic and fast and is designed for modular coupling with different solvers. Several steady state test cases with different inviscid flow features were tested for grid/solution adaptation. In all cases, the dominant flow features, such as shocks and vortices, were accurately and efficiently predicted with the present approach. A new and robust method of moving tetrahedral "viscous" grids is also presented and demonstrated on a three-dimensional example.
Multigrid solution of compressible turbulent flow on unstructured meshes using a two-equation model

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.; Martinelli, L.

1991-01-01

The system of equations consisting of the full Navier-Stokes equations and two turbulence equations was solved for in the steady state using a multigrid strategy on unstructured meshes. The flow equations and turbulence equations are solved in a loosely coupled manner. The flow equations are advanced in time using a multistage Runge-Kutta time stepping scheme with a stability bound local time step, while the turbulence equations are advanced in a point-implicit scheme with a time step which guarantees stability and positively. Low Reynolds number modifications to the original two equation model are incorporated in a manner which results in well behaved equations for arbitrarily small wall distances. A variety of aerodynamic flows are solved for, initializing all quantities with uniform freestream values, and resulting in rapid and uniform convergence rates for the flow and turbulence equations.
LSPRAY-II: A Lagrangian Spray Module

NASA Technical Reports Server (NTRS)

Raju, M. S.

2004-01-01

LSPRAY-II is a Lagrangian spray solver developed for application with parallel computing and unstructured grids. It is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and/or Monte Carlo Probability Density Function (PDF) solvers. The solver accommodates the use of an unstructured mesh with mixed elements of either triangular, quadrilateral, and/or tetrahedral type for the gas flow grid representation. It is mainly designed to predict the flow, thermal and transport properties of a rapidly vaporizing spray because of its importance in aerospace application. The manual provides the user with an understanding of various models involved in the spray formulation, its code structure and solution algorithm, and various other issues related to parallelization and its coupling with other solvers. With the development of LSPRAY-II, we have advanced the state-of-the-art in spray computations in several important ways.
Static Aeroelastic Predictions for a Transonic Transport Model Using an Unstructured-Grid Flow Solver Coupled With a Structural Plate Technique

NASA Technical Reports Server (NTRS)

Allison, Dennis O.; Cavallo, Peter A.

2003-01-01

An equivalent-plate structural deformation technique was coupled with a steady-state unstructured-grid three-dimensional Euler flow solver and a two-dimensional strip interactive boundary-layer technique. The objective of the research was to assess the extent to which a simple accounting for static model deformations could improve correlations with measured wing pressure distributions and lift coefficients at transonic speeds. Results were computed and compared to test data for a wing-fuselage model of a generic low-wing transonic transport at a transonic cruise condition over a range of Reynolds numbers and dynamic pressures. The deformations significantly improved correlations with measured wing pressure distributions and lift coefficients. This method provided a means of quantifying the role of dynamic pressure in wind-tunnel studies of Reynolds number effects for transonic transport models.
VisualUrText: A Text Analytics Tool for Unstructured Textual Data

NASA Astrophysics Data System (ADS)

Zainol, Zuraini; Jaymes, Mohd T. H.; Nohuddin, Puteri N. E.

2018-05-01

The growing amount of unstructured text over Internet is tremendous. Text repositories come from Web 2.0, business intelligence and social networking applications. It is also believed that 80-90% of future growth data is available in the form of unstructured text databases that may potentially contain interesting patterns and trends. Text Mining is well known technique for discovering interesting patterns and trends which are non-trivial knowledge from massive unstructured text data. Text Mining covers multidisciplinary fields involving information retrieval (IR), text analysis, natural language processing (NLP), data mining, machine learning statistics and computational linguistics. This paper discusses the development of text analytics tool that is proficient in extracting, processing, analyzing the unstructured text data and visualizing cleaned text data into multiple forms such as Document Term Matrix (DTM), Frequency Graph, Network Analysis Graph, Word Cloud and Dendogram. This tool, VisualUrText, is developed to assist students and researchers for extracting interesting patterns and trends in document analyses.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Burke, Timothy P.; Martz, Roger L.; Kiedrowski, Brian C.

New unstructured mesh capabilities in MCNP6 (developmental version during summer 2012) show potential for conducting multi-physics analyses by coupling MCNP to a finite element solver such as Abaqus/CAE[2]. Before these new capabilities can be utilized, the ability of MCNP to accurately estimate eigenvalues and pin powers using an unstructured mesh must first be verified. Previous work to verify the unstructured mesh capabilities in MCNP was accomplished using the Godiva sphere [1], and this work attempts to build on that. To accomplish this, a criticality benchmark and a fuel assembly benchmark were used for calculations in MCNP using both the Constructivemore » Solid Geometry (CSG) native to MCNP and the unstructured mesh geometry generated using Abaqus/CAE. The Big Ten criticality benchmark [3] was modeled due to its geometry being similar to that of a reactor fuel pin. The C5G7 3-D Mixed Oxide (MOX) Fuel Assembly Benchmark [4] was modeled to test the unstructured mesh capabilities on a reactor-type problem.« less
Hybrid Solution-Adaptive Unstructured Cartesian Method for Large-Eddy Simulation of Detonation in Multi-Phase Turbulent Reactive Mixtures

DTIC Science & Technology

2012-03-27

pulse- detonation engines ( PDE ), stage separation, supersonic cav- ity oscillations, hypersonic aerodynamics, detonation induced structural...ADAPTIVE UNSTRUCTURED CARTESIAN METHOD FOR LARGE-EDDY SIMULATION OF DETONATION IN MULTI-PHASE TURBULENT REACTIVE MIXTURES 5b. GRANT NUMBER FA9550...CCL Report TR-2012-03-03 Hybrid Solution-Adaptive Unstructured Cartesian Method for Large-Eddy Simulation of Detonation in Multi-Phase Turbulent
Efficacy of the World Health Organization-recommended handwashing technique and a modified washing technique to remove Clostridium difficile from hands.

PubMed

Deschênes, Philippe; Chano, Frédéric; Dionne, Léa-Laurence; Pittet, Didier; Longtin, Yves

2017-08-01

The efficacy of the World Health Organization (WHO)-recommended handwashing technique against Clostridium difficile is uncertain, and whether it could be improved remains unknown. Also, the benefit of using a structured technique instead of an unstructured technique remains unclear. This study was a prospective comparison of 3 techniques (unstructured, WHO, and a novel technique dubbed WHO shortened repeated [WHO-SR] technique) to remove C difficile. Ten participants were enrolled and performed each technique. Hands were contaminated with 3 × 10 6 colony forming units (CFU) of a nontoxigenic strain containing 90% spores. Efficacy was assessed using the whole-hand method. The relative efficacy of each technique and of a structured (either WHO or WHO-SR) vs an unstructured technique were assessed by Mann-Whitney U test and Wilcoxon signed-rank test. The median effectiveness of the unstructured, WHO, and WHO-SR techniques in log 10 CFU reduction was 1.30 (interquartile range [IQR], 1.27-1.43), 1.71 (IQR, 1.34-1.91), and 1.70 (IQR, 1.54-2.42), respectively. The WHO-SR technique was significantly more efficacious than the unstructured technique (P = .01). Washing hands with a structured technique was more effective than washing with an unstructured technique (median, 1.70 vs 1.30 log 10 CFU reduction, respectively; P = .007). A structured washing technique is more effective than an unstructured technique against C difficile. Copyright © 2017 Association for Professionals in Infection Control and Epidemiology, Inc. Published by Elsevier Inc. All rights reserved.
Information Technology Policies and Procedures against Unstructured Data: A Phenomenological Study of Information Technology Professionals

ERIC Educational Resources Information Center

Tirgari, Vesal

2010-01-01

The phenomenological study explored the lived experiences and perceptions of a purposive sample of 20 IT professionals (managers, engineers, administrators, and analysts) in the state of Virginia, Texas, and Washington DC. The focus of this research study was to learn the perceptions of IT professionals who are or once were in a decision-making…
STRUCTURED MOLECULAR GAS REVEALS GALACTIC SPIRAL ARMS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sawada, Tsuyoshi; Hasegawa, Tetsuo; Koda, Jin, E-mail: sawada.tsuyoshi@nao.ac.jp

We explore the development of structures in molecular gas in the Milky Way by applying the analysis of the brightness distribution function and the brightness distribution index (BDI) in the archival data from the Boston University-Five College Radio Astronomy Observatory {sup 13}CO J = 1-0 Galactic Ring Survey. The BDI measures the fractional contribution of spatially confined bright molecular emission over faint emission extended over large areas. This relative quantity is largely independent of the amount of molecular gas and of any conventional, pre-conceived structures, such as cores, clumps, or giant molecular clouds. The structured molecular gas traced by highermore » BDI is located continuously along the spiral arms in the Milky Way in the longitude-velocity diagram. This clearly indicates that molecular gas changes its structure as it flows through the spiral arms. Although the high-BDI gas generally coincides with H II regions, there is also some high-BDI gas with no/little signature of ongoing star formation. These results support a possible evolutionary sequence in which unstructured, diffuse gas transforms itself into a structured state on encountering the spiral arms, followed by star formation and an eventual return to the unstructured state after the spiral arm passage.« less
Unstructured CFD Aerodynamic Analysis of a Generic UCAV Configuration

NASA Technical Reports Server (NTRS)

Frink, Neal T.; Tormalm, Magnus; Schmidt, Stefan

2011-01-01

Three independent studies from the United States (NASA), Sweden (FOI), and Australia (DSTO) are analyzed to assess the state of current unstructured-grid computational fluid dynamic tools and practices for predicting the complex static and dynamic aerodynamic and stability characteristics of a generic 53-degree swept, round-leading-edge uninhabited combat air vehicle configuration, called SACCON. NASA exercised the USM3D tetrahedral cell-centered flow solver, while FOI and DSTO applied the FOI/EDGE general-cell vertex-based solver. The authors primarily employ the Reynolds Averaged Navier-Stokes (RANS) assumption, with a limited assessment of the EDGE Detached Eddy Simulation (DES) extension, to explore sensitivities to grids and turbulence models. Correlations with experimental data are provided for force and moments, surface pressure, and off-body flow measurements. The vortical flow field over SACCON proved extremely difficult to model adequately. As a general rule, the prospect of obtaining reasonable correlations of SACCON pitching moment characteristics with the RANS formulation is not promising, even for static cases. Yet, dynamic pitch oscillation results seem to produce a promising characterization of shapes for the lift and pitching moment hysteresis curves. Future studies of this configuration should include more investigation with higher-fidelity turbulence models, such as DES.
Spectral Topography Generation for Arbitrary Grids

NASA Astrophysics Data System (ADS)

Oh, T. J.

2015-12-01

A new topography generation tool utilizing spectral transformation technique for both structured and unstructured grids is presented. For the source global digital elevation data, the NASA Shuttle Radar Topography Mission (SRTM) 15 arc-second dataset (gap-filling by Jonathan de Ferranti) is used and for land/water mask source, the NASA Moderate Resolution Imaging Spectroradiometer (MODIS) 30 arc-second land water mask dataset v5 is used. The original source data is coarsened to a intermediate global 2 minute lat-lon mesh. Then, spectral transformation to the wave space and inverse transformation with wavenumber truncation is performed for isotropic topography smoothness control. Target grid topography mapping is done by bivariate cubic spline interpolation from the truncated 2 minute lat-lon topography. Gibbs phenomenon in the water region can be removed by overwriting ocean masked target coordinate grids with interpolated values from the intermediate 2 minute grid. Finally, a weak smoothing operator is applied on the target grid to minimize the land/water surface height discontinuity that might have been introduced by the Gibbs oscillation removal procedure. Overall, the new topography generation approach provides spectrally-derived, smooth topography with isotropic resolution and minimum damping, enabling realistic topography forcing in the numerical model. Topography is generated for the cubed-sphere grid and tested on the KIAPS Integrated Model (KIM).
Cotranslocational processing of the protein substrate calmodulin by an AAA+ unfoldase occurs via unfolding and refolding intermediates.

PubMed

Augustyniak, Rafal; Kay, Lewis E

2018-05-22

Protein remodeling by AAA+ enzymes is central for maintaining proteostasis in a living cell. However, a detailed structural description of how this is accomplished at the level of the substrate molecules that are acted upon is lacking. Here, we combine chemical cross-linking and methyl transverse relaxation-optimized NMR spectroscopy to study, at atomic resolution, the stepwise unfolding and subsequent refolding of the two-domain substrate calmodulin by the VAT AAA+ unfoldase from Thermoplasma acidophilum By engineering intermolecular disulphide bridges between the substrate and VAT we trap the substrate at different stages of translocation, allowing structural studies throughout the translocation process. Our results show that VAT initiates substrate translocation by pulling on intrinsically unstructured N or C termini of substrate molecules without showing specificity for a particular amino acid sequence. Although the B1 domain of protein G is shown to unfold cooperatively, translocation of calmodulin leads to the formation of intermediates, and these differ on an individual domain level in a manner that depends on whether pulling is from the N or C terminus. The approach presented generates an atomic resolution picture of substrate unfolding and subsequent refolding by unfoldases that can be quite different from results obtained via in vitro denaturation experiments.
Local Conformational Stability of HIV-1 gp120 in Unliganded and CD4-Bound States as Defined by Amide Hydrogen/Deuterium Exchange▿ †

PubMed Central

Kong, Leopold; Huang, Chih-chin; Coales, Stephen J.; Molnar, Kathleen S.; Skinner, Jeff; Hamuro, Yoshitomo; Kwong, Peter D.

2010-01-01

The binding reaction of the HIV-1 gp120 envelope glycoprotein to the CD4 receptor involves exceptional changes in enthalpy and entropy. Crystal structures of gp120 in unliganded and various ligand-bound states, meanwhile, reveal an inner domain able to fold into diverse conformations, a structurally invariant outer domain, and, in the CD4-bound state, a bridging sheet minidomain. These studies, however, provide only hints as to the flexibility of each state. Here we use amide hydrogen/deuterium exchange coupled to mass spectrometry to provide quantifications of local conformational stability for HIV-1 gp120 in unliganded and CD4-bound states. On average, unliganded core gp120 displayed >10,000-fold slower exchange of backbone-amide hydrogens than a theoretically unstructured protein of the same composition, with binding by CD4 reducing the rate of gp120 amide exchange a further 10-fold. For the structurally constant CD4, alterations in exchange correlated well with alterations in binding surface (P value = 0.0004). For the structurally variable gp120, however, reductions in flexibility extended outside the binding surface, and regions of expected high structural diversity (inner domain/bridging sheet) displayed roughly 20-fold more rapid exchange in the unliganded state than regions of low diversity (outer domain). Thus, despite an extraordinary reduction in entropy, neither unliganded gp120 nor free CD4 was substantially unstructured, suggesting that most of the diverse conformations that make up the gp120 unliganded state are reasonably ordered. The results provide a framework for understanding how local conformational stability influences entropic change, conformational diversity, and structural rearrangements in the gp120-CD4 binding reaction. PMID:20660185
A hybrid structured-unstructured grid method for unsteady turbomachinery flow computations

NASA Technical Reports Server (NTRS)

Mathur, Sanjay R.; Madavan, Nateri K.; Rajagopalan, R. G.

1993-01-01

A hybrid grid technique for the solution of 2D, unsteady flows is developed. This technique is capable of handling complex, multiple component geometries in relative motion, such as those encountered in turbomachinery. The numerical approach utilizes a mixed structured-unstructured zonal grid topology along with modeling equations and solution methods that are most appropriate in the individual domains, therefore combining the advantages of both structured and unstructured grid techniques.
Exploring Hypersonic, Unstructured-Grid Issues through Structured Grids

NASA Technical Reports Server (NTRS)

Mazaheri, Ali R.; Kleb, Bill

2007-01-01

Pure-tetrahedral unstructured grids have been shown to produce asymmetric heat transfer rates for symmetric problems. Meanwhile, two-dimensional structured grids produce symmetric solutions and as documented here, introducing a spanwise degree of freedom to these structured grids also yields symmetric solutions. The effects of grid skewness and other perturbations of structured-grids are investigated to uncover possible mechanisms behind the unstructured-grid solution asymmetries. By using controlled experiments around a known, good solution, the effects of particular grid pathologies are uncovered. These structured-grid experiments reveal that similar solution degradation occurs as for unstructured grids, especially for heat transfer rates. Non-smooth grids within the boundary layer is also shown to produce large local errors in heat flux but do not affect surface pressures.
Cooperative alpha-helix formation of beta-lactoglobulin induced by sodium n-alkyl sulfates.

PubMed

Chamani, J; Moosavi-Movahedi, A A; Rajabi, O; Gharanfoli, M; Momen-Heravi, M; Hakimelahi, G H; Neamati-Baghsiah, A; Varasteh, A R

2006-01-01

It is generally assumed that folding intermediates contain partially formed native-like secondary structures. However, if we consider the fact that the conformational stability of the intermediate state is simpler than that of the native state, it would be expected that the secondary structures in a folding intermediate would not necessarily be similar to those of the native state. beta-Lactoglobulin is a predominantly beta-sheet protein, although it has a markedly high intrinsic preference for alpha-helical structure. The formation of non-native alpha-helical intermediate of beta-lactoglobulin was induced by n-alkyl sulfates including sodium octyl sulfate, SOS; sodium decyl sulfate, SDeS; sodium dodecyl sulfate, SDS; and sodium tetradecyl sulfate, STS at special condition. The effect of n-alkyl sulfates on the structure of native beta-lactoglobulin at pH 2 was utilized to investigate the contribution of hydrophobic interactions to the stability of non-native alpha-helical intermediate. The addition of various concentrations of n-alkyl sulfates to the native state of beta-lactoglobulin (pH 2) appears to support the stabilized form of non-native alpha-helical intermediate at pH 2. The m values of the intermediate state of beta-lactoglobulin by SOS, SDeS, SDS and STS showed substantial variation. The enhancement of m values as the stability criterion of non-native alpha-helical intermediate state corresponded with increasing chain length of the cited n-alkyl sulfates. The present results suggest that the folding reaction of beta-lactoglobulin follows a non-hierarchical mechanism and hydrophobic interactions play important roles in stabilizing the non-native alpha-helical intermediate state.
Unstructured mesh generation and adaptivity

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.

1995-01-01

An overview of current unstructured mesh generation and adaptivity techniques is given. Basic building blocks taken from the field of computational geometry are first described. Various practical mesh generation techniques based on these algorithms are then constructed and illustrated with examples. Issues of adaptive meshing and stretched mesh generation for anisotropic problems are treated in subsequent sections. The presentation is organized in an education manner, for readers familiar with computational fluid dynamics, wishing to learn more about current unstructured mesh techniques.
Galerkin finite difference Laplacian operators on isolated unstructured triangular meshes by linear combinations

NASA Technical Reports Server (NTRS)

Baumeister, Kenneth J.

1990-01-01

The Galerkin weighted residual technique using linear triangular weight functions is employed to develop finite difference formulae in Cartesian coordinates for the Laplacian operator on isolated unstructured triangular grids. The weighted residual coefficients associated with the weak formulation of the Laplacian operator along with linear combinations of the residual equations are used to develop the algorithm. The algorithm was tested for a wide variety of unstructured meshes and found to give satisfactory results.

Evidence for a Shared Mechanism in the Formation of Urea-Induced Kinetic and Equilibrium Intermediates of Horse Apomyoglobin from Ultrarapid Mixing Experiments.

PubMed

Mizukami, Takuya; Abe, Yukiko; Maki, Kosuke

2015-01-01

In this study, the equivalence of the kinetic mechanisms of the formation of urea-induced kinetic folding intermediates and non-native equilibrium states was investigated in apomyoglobin. Despite having similar structural properties, equilibrium and kinetic intermediates accumulate under different conditions and via different mechanisms, and it remains unknown whether their formation involves shared or distinct kinetic mechanisms. To investigate the potential mechanisms of formation, the refolding and unfolding kinetics of horse apomyoglobin were measured by continuous- and stopped-flow fluorescence over a time range from approximately 100 μs to 10 s, along with equilibrium unfolding transitions, as a function of urea concentration at pH 6.0 and 8°C. The formation of a kinetic intermediate was observed over a wider range of urea concentrations (0-2.2 M) than the formation of the native state (0-1.6 M). Additionally, the kinetic intermediate remained populated as the predominant equilibrium state under conditions where the native and unfolded states were unstable (at ~0.7-2 M urea). A continuous shift from the kinetic to the equilibrium intermediate was observed as urea concentrations increased from 0 M to ~2 M, which indicates that these states share a common kinetic folding mechanism. This finding supports the conclusion that these intermediates are equivalent. Our results in turn suggest that the regions of the protein that resist denaturant perturbations form during the earlier stages of folding, which further supports the structural equivalence of transient and equilibrium intermediates. An additional folding intermediate accumulated within ~140 μs of refolding and an unfolding intermediate accumulated in <1 ms of unfolding. Finally, by using quantitative modeling, we showed that a five-state sequential scheme appropriately describes the folding mechanism of horse apomyoglobin.
Unstructured mesh algorithms for aerodynamic calculations

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.

1992-01-01

The use of unstructured mesh techniques for solving complex aerodynamic flows is discussed. The principle advantages of unstructured mesh strategies, as they relate to complex geometries, adaptive meshing capabilities, and parallel processing are emphasized. The various aspects required for the efficient and accurate solution of aerodynamic flows are addressed. These include mesh generation, mesh adaptivity, solution algorithms, convergence acceleration, and turbulence modeling. Computations of viscous turbulent two-dimensional flows and inviscid three-dimensional flows about complex configurations are demonstrated. Remaining obstacles and directions for future research are also outlined.
Multigrid solution of internal flows using unstructured solution adaptive meshes

NASA Technical Reports Server (NTRS)

Smith, Wayne A.; Blake, Kenneth R.

1992-01-01

This is the final report of the NASA Lewis SBIR Phase 2 Contract Number NAS3-25785, Multigrid Solution of Internal Flows Using Unstructured Solution Adaptive Meshes. The objective of this project, as described in the Statement of Work, is to develop and deliver to NASA a general three-dimensional Navier-Stokes code using unstructured solution-adaptive meshes for accuracy and multigrid techniques for convergence acceleration. The code will primarily be applied, but not necessarily limited, to high speed internal flows in turbomachinery.
Quantum Cosmology

NASA Astrophysics Data System (ADS)

Bojowald, Martin

The universe, ultimately, is to be described by quantum theory. Quantum aspects of all there is, including space and time, may not be significant for many purposes, but are crucial for some. And so a quantum description of cosmology is required for a complete and consistent worldview. At any rate, even if we were not directly interested in regimes where quantum cosmology plays a role, a complete physical description could not stop at a stage before the whole universe is reached. Quantum theory is essential in the microphysics of particles, atoms, molecules, solids, white dwarfs and neutron stars. Why should one expect this ladder of scales to end at a certain size? 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Retention of intermediate polarization states in ferroelectric materials enabling memories for multi-bit data storage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Dong; Asadi, Kamal; Blom, Paul W. M.

A homogeneous ferroelectric single crystal exhibits only two remanent polarization states that are stable over time, whereas intermediate, or unsaturated, polarization states are thermodynamically instable. Commonly used ferroelectric materials however, are inhomogeneous polycrystalline thin films or ceramics. To investigate the stability of intermediate polarization states, formed upon incomplete, or partial, switching, we have systematically studied their retention in capacitors comprising two classic ferroelectric materials, viz. random copolymer of vinylidene fluoride with trifluoroethylene, P(VDF-TrFE), and Pb(Zr,Ti)O{sub 3}. Each experiment started from a discharged and electrically depolarized ferroelectric capacitor. Voltage pulses were applied to set the given polarization states. The retention wasmore » measured as a function of time at various temperatures. The intermediate polarization states are stable over time, up to the Curie temperature. We argue that the remarkable stability originates from the coexistence of effectively independent domains, with different values of polarization and coercive field. A domain growth model is derived quantitatively describing deterministic switching between the intermediate polarization states. We show that by using well-defined voltage pulses, the polarization can be set to any arbitrary value, allowing arithmetic programming. The feasibility of arithmetic programming along with the inherent stability of intermediate polarization states makes ferroelectric materials ideal candidates for multibit data storage.« less
42 CFR 456.401 - State plan UR requirements and options; UR plan required for intermediate care facility services.

Code of Federal Regulations, 2012 CFR

2012-10-01

... required for intermediate care facility services. 456.401 Section 456.401 Public Health CENTERS FOR...: General Requirement § 456.401 State plan UR requirements and options; UR plan required for intermediate care facility services. (a) The State plan must provide that— (1) UR is performed for each ICF that...
42 CFR 456.401 - State plan UR requirements and options; UR plan required for intermediate care facility services.

Code of Federal Regulations, 2010 CFR

2010-10-01

... required for intermediate care facility services. 456.401 Section 456.401 Public Health CENTERS FOR...: General Requirement § 456.401 State plan UR requirements and options; UR plan required for intermediate care facility services. (a) The State plan must provide that— (1) UR is performed for each ICF that...
42 CFR 456.401 - State plan UR requirements and options; UR plan required for intermediate care facility services.

Code of Federal Regulations, 2013 CFR

2013-10-01

... required for intermediate care facility services. 456.401 Section 456.401 Public Health CENTERS FOR...: General Requirement § 456.401 State plan UR requirements and options; UR plan required for intermediate care facility services. (a) The State plan must provide that— (1) UR is performed for each ICF that...
Quantum search of a real unstructured database

NASA Astrophysics Data System (ADS)

Broda, Bogusław

2016-02-01

A simple circuit implementation of the oracle for Grover's quantum search of a real unstructured classical database is proposed. The oracle contains a kind of quantumly accessible classical memory, which stores the database.
Parallel deterministic transport sweeps of structured and unstructured meshes with overloaded mesh decompositions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pautz, Shawn D.; Bailey, Teresa S.

Here, the efficiency of discrete ordinates transport sweeps depends on the scheduling algorithm, the domain decomposition, the problem to be solved, and the computational platform. Sweep scheduling algorithms may be categorized by their approach to several issues. In this paper we examine the strategy of domain overloading for mesh partitioning as one of the components of such algorithms. In particular, we extend the domain overloading strategy, previously defined and analyzed for structured meshes, to the general case of unstructured meshes. We also present computational results for both the structured and unstructured domain overloading cases. We find that an appropriate amountmore » of domain overloading can greatly improve the efficiency of parallel sweeps for both structured and unstructured partitionings of the test problems examined on up to 10 5 processor cores.« less
Parallel deterministic transport sweeps of structured and unstructured meshes with overloaded mesh decompositions

DOE PAGES

Pautz, Shawn D.; Bailey, Teresa S.

2016-11-29

Here, the efficiency of discrete ordinates transport sweeps depends on the scheduling algorithm, the domain decomposition, the problem to be solved, and the computational platform. Sweep scheduling algorithms may be categorized by their approach to several issues. In this paper we examine the strategy of domain overloading for mesh partitioning as one of the components of such algorithms. In particular, we extend the domain overloading strategy, previously defined and analyzed for structured meshes, to the general case of unstructured meshes. We also present computational results for both the structured and unstructured domain overloading cases. We find that an appropriate amountmore » of domain overloading can greatly improve the efficiency of parallel sweeps for both structured and unstructured partitionings of the test problems examined on up to 10 5 processor cores.« less
Neural correlates of processing sentences and compound words in Chinese

PubMed Central

Hung, Yi-Hui; Tzeng, Ovid; Wu, Denise H.

2017-01-01

Sentence reading involves multiple linguistic operations including processing of lexical and compositional semantics, and determining structural and grammatical relationships among words. Previous studies on Indo-European languages have associated left anterior temporal lobe (aTL) and left interior frontal gyrus (IFG) with reading sentences compared to reading unstructured word lists. To examine whether these brain regions are also involved in reading a typologically distinct language with limited morphosyntax and lack of agreement between sentential arguments, an FMRI study was conducted to compare passive reading of Chinese sentences, unstructured word lists and disconnected character lists that are created by only changing the order of an identical set of characters. Similar to previous findings from other languages, stronger activation was found in mainly left-lateralized anterior temporal regions (including aTL) for reading sentences compared to unstructured word and character lists. On the other hand, stronger activation was identified in left posterior temporal sulcus for reading unstructured words compared to unstructured characters. Furthermore, reading unstructured word lists compared to sentences evoked stronger activation in left IFG and left inferior parietal lobule. Consistent with the literature on Indo-European languages, the present results suggest that left anterior temporal regions subserve sentence-level integration, while left IFG supports restoration of sentence structure. In addition, left posterior temporal sulcus is associated with morphological compounding. Taken together, reading Chinese sentences engages a common network as reading other languages, with particular reliance on integration of semantic constituents. PMID:29194453
A nonlinear model predictive control formulation for obstacle avoidance in high-speed autonomous ground vehicles in unstructured environments

NASA Astrophysics Data System (ADS)

Liu, Jiechao; Jayakumar, Paramsothy; Stein, Jeffrey L.; Ersal, Tulga

2018-06-01

This paper presents a nonlinear model predictive control (MPC) formulation for obstacle avoidance in high-speed, large-size autono-mous ground vehicles (AGVs) with high centre of gravity (CoG) that operate in unstructured environments, such as military vehicles. The term 'unstructured' in this context denotes that there are no lanes or traffic rules to follow. Existing MPC formulations for passenger vehicles in structured environments do not readily apply to this context. Thus, a new nonlinear MPC formulation is developed to navigate an AGV from its initial position to a target position at high-speed safely. First, a new cost function formulation is used that aims to find the shortest path to the target position, since no reference trajectory exists in unstructured environments. Second, a region partitioning approach is used in conjunction with a multi-phase optimal control formulation to accommodate the complicated forms the obstacle-free region can assume due to the presence of multiple obstacles in the prediction horizon in an unstructured environment. Third, the no-wheel-lift-off condition, which is the major dynamical safety concern for high-speed, high-CoG AGVs, is ensured by limiting the steering angle within a range obtained offline using a 14 degrees-of-freedom vehicle dynamics model. Thus, a safe, high-speed navigation is enabled in an unstructured environment. Simulations of an AGV approaching multiple obstacles are provided to demonstrate the effectiveness of the algorithm.
Three dimensional unstructured multigrid for the Euler equations

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.

1991-01-01

The three dimensional Euler equations are solved on unstructured tetrahedral meshes using a multigrid strategy. The driving algorithm consists of an explicit vertex-based finite element scheme, which employs an edge-based data structure to assemble the residuals. The multigrid approach employs a sequence of independently generated coarse and fine meshes to accelerate the convergence to steady-state of the fine grid solution. Variables, residuals and corrections are passed back and forth between the various grids of the sequence using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using an efficient graph traversal algorithm. The preprocessing operation is shown to require a negligible fraction of the CPU time required by the overall solution procedure, while gains in overall solution efficiencies greater than an order of magnitude are demonstrated on meshes containing up to 350,000 vertices. Solutions using globally regenerated fine meshes as well as adaptively refined meshes are given.
Multidimensional upwind hydrodynamics on unstructured meshes using graphics processing units - I. Two-dimensional uniform meshes

NASA Astrophysics Data System (ADS)

Paardekooper, S.-J.

2017-08-01

We present a new method for numerical hydrodynamics which uses a multidimensional generalization of the Roe solver and operates on an unstructured triangular mesh. The main advantage over traditional methods based on Riemann solvers, which commonly use one-dimensional flux estimates as building blocks for a multidimensional integration, is its inherently multidimensional nature, and as a consequence its ability to recognize multidimensional stationary states that are not hydrostatic. A second novelty is the focus on graphics processing units (GPUs). By tailoring the algorithms specifically to GPUs, we are able to get speedups of 100-250 compared to a desktop machine. We compare the multidimensional upwind scheme to a traditional, dimensionally split implementation of the Roe solver on several test problems, and we find that the new method significantly outperforms the Roe solver in almost all cases. This comes with increased computational costs per time-step, which makes the new method approximately a factor of 2 slower than a dimensionally split scheme acting on a structured grid.
Characterization of a transient +2 sulfur oxidation state intermediate from the oxidation of aqueous sulfide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vairavmurthy, M.A.; Zhou, Weiqing

1995-04-01

The oxidation H{sub 2}S to sulfate involves a net transfer of eight electrons and occurs through the formation of several partially oxidized intermediates with oxidation states ranging from {minus}1 to +5. Known intermediates include elemental sulfur (oxidation state 0), polysulfides (outer sulfur: {minus}1, inner sulfur: 0), sulfite (+4) and thiosulfate (outer sulfur: {minus}1, inner sulfur: +5). A noticeable gap in this series of intermediates is that of a +2 sulfur oxidation state oxoacid/oxoanion species, which was never detected experimentally. Here, we present evidence of the transient existence of +2 oxidation state intermediate in the Ni(II)-catalyzed oxidation of aqueous sulfide. X-raymore » absorption near-edge structure (XANES) spectroscopy and Fourier-transform-infrared (FT-IR) spectroscopy were used to characterize this species; they suggest that it has a sulfoxylate ion (SO{sub 2}{sup 2{minus}}) structure.« less
Analysis of membrane fusion as a two-state sequential process: evaluation of the stalk model.

PubMed

Weinreb, Gabriel; Lentz, Barry R

2007-06-01

We propose a model that accounts for the time courses of PEG-induced fusion of membrane vesicles of varying lipid compositions and sizes. The model assumes that fusion proceeds from an initial, aggregated vesicle state ((A) membrane contact) through two sequential intermediate states (I(1) and I(2)) and then on to a fusion pore state (FP). Using this model, we interpreted data on the fusion of seven different vesicle systems. We found that the initial aggregated state involved no lipid or content mixing but did produce leakage. The final state (FP) was not leaky. Lipid mixing normally dominated the first intermediate state (I(1)), but content mixing signal was also observed in this state for most systems. The second intermediate state (I(2)) exhibited both lipid and content mixing signals and leakage, and was sometimes the only leaky state. In some systems, the first and second intermediates were indistinguishable and converted directly to the FP state. Having also tested a parallel, two-intermediate model subject to different assumptions about the nature of the intermediates, we conclude that a sequential, two-intermediate model is the simplest model sufficient to describe PEG-mediated fusion in all vesicle systems studied. We conclude as well that a fusion intermediate "state" should not be thought of as a fixed structure (e.g., "stalk" or "transmembrane contact") of uniform properties. Rather, a fusion "state" describes an ensemble of similar structures that can have different mechanical properties. Thus, a "state" can have varying probabilities of having a given functional property such as content mixing, lipid mixing, or leakage. Our data show that the content mixing signal may occur through two processes, one correlated and one not correlated with leakage. Finally, we consider the implications of our results in terms of the "modified stalk" hypothesis for the mechanism of lipid pore formation. We conclude that our results not only support this hypothesis but also provide a means of analyzing fusion time courses so as to test it and gauge the mechanism of action of fusion proteins in the context of the lipidic hypothesis of fusion.
Independent of Their Localization in Protein the Hydrophobic Amino Acid Residues Have No Effect on the Molten Globule State of Apomyoglobin and the Disulfide Bond on the Surface of Apomyoglobin Stabilizes This Intermediate State

PubMed Central

Melnik, Tatiana N.; Majorina, Maria A.; Larina, Daria S.; Kashparov, Ivan A.; Samatova, Ekaterina N.; Glukhov, Anatoly S.; Melnik, Bogdan S.

2014-01-01

At present it is unclear which interactions in proteins reveal the presence of intermediate states, their stability and formation rate. In this study, we have investigated the effect of substitutions of hydrophobic amino acid residues in the hydrophobic core of protein and on its surface on a molten globule type intermediate state of apomyoglobin. It has been found that independent of their localization in protein, substitutions of hydrophobic amino acid residues do not affect the stability of the molten globule state of apomyoglobin. It has been shown also that introduction of a disulfide bond on the protein surface can stabilize the molten globule state. However in the case of apomyoglobin, stabilization of the intermediate state leads to relative destabilization of the native state of apomyoglobin. The result obtained allows us not only to conclude which mutations can have an effect on the intermediate state of the molten globule type, but also explains why the introduction of a disulfide bond (which seems to “strengthen” the protein) can result in destabilization of the protein native state of apomyoglobin. PMID:24892675
Independent of their localization in protein the hydrophobic amino acid residues have no effect on the molten globule state of apomyoglobin and the disulfide bond on the surface of apomyoglobin stabilizes this intermediate state.

PubMed

Melnik, Tatiana N; Majorina, Maria A; Larina, Daria S; Kashparov, Ivan A; Samatova, Ekaterina N; Glukhov, Anatoly S; Melnik, Bogdan S

2014-01-01

At present it is unclear which interactions in proteins reveal the presence of intermediate states, their stability and formation rate. In this study, we have investigated the effect of substitutions of hydrophobic amino acid residues in the hydrophobic core of protein and on its surface on a molten globule type intermediate state of apomyoglobin. It has been found that independent of their localization in protein, substitutions of hydrophobic amino acid residues do not affect the stability of the molten globule state of apomyoglobin. It has been shown also that introduction of a disulfide bond on the protein surface can stabilize the molten globule state. However in the case of apomyoglobin, stabilization of the intermediate state leads to relative destabilization of the native state of apomyoglobin. The result obtained allows us not only to conclude which mutations can have an effect on the intermediate state of the molten globule type, but also explains why the introduction of a disulfide bond (which seems to "strengthen" the protein) can result in destabilization of the protein native state of apomyoglobin.
Warehousing Structured and Unstructured Data for Data Mining.

ERIC Educational Resources Information Center

Miller, L. L.; Honavar, Vasant; Barta, Tom

1997-01-01

Describes an extensible object-oriented view system that supports the integration of both structured and unstructured data sources in either the multidatabase or data warehouse environment. Discusses related work and data mining issues. (AEF)

Extracting Country-of-Origin from Electronic Health Records for Gene- Environment Studies as Part of the Epidemiologic Architecture for Genes Linked to Environment (EAGLE) Study

PubMed Central

Farber-Eger, Eric; Goodloe, Robert; Boston, Jonathan; Bush, William S.; Crawford, Dana C.

2017-01-01

We describe here the extraction of country-of-origin, an acculturation variable relevant for gene-environment studies, in a biorepository linked to de-identified electronic health records (EHRs) assessed by the Epidemiologic Architecture for Genes Linked to Environment (EAGLE), a study site of the Population Architecture using Genomics and Epidemiology (PAGE) I study. We extracted country-of-origin from the unstructured clinical free text using regular expressions within the MySQL relational database system in a cohort of 15,863 subjects of mostly non-European descent (including 11,519 African Americans, 1,702 Hispanics, and 1,118 Asians). We performed searches for 231 world countries (including independent sovereign states, dependent areas, and disputed territories) and common misspellings in >14 gigabytes of data including >13 billion characters of clinical text. Manual review of a fraction of the initial country-of-origin assignments established rules for data cleaning and quality control to achieve final country-of-origin status for each subject. After data cleaning, a total of 1,911/15,893 (12.02%) subjects were assigned to a country-of-origin outside of the United States. Mexico was the most commonly assigned country outside of the United States (264 subjects; 13.8% of subjects with a foreign country-of-origin assignment). The distribution of the countries assigned followed expectations based on known migration patterns to the United States with an emphasis on the southeastern region. These data suggest country-of-origin can be successfully extracted from unstructured clinical text for downstream genetic association studies. PMID:28815105
Extracting Country-of-Origin from Electronic Health Records for Gene- Environment Studies as Part of the Epidemiologic Architecture for Genes Linked to Environment (EAGLE) Study.

PubMed

Farber-Eger, Eric; Goodloe, Robert; Boston, Jonathan; Bush, William S; Crawford, Dana C

2017-01-01

We describe here the extraction of country-of-origin, an acculturation variable relevant for gene-environment studies, in a biorepository linked to de-identified electronic health records (EHRs) assessed by the Epidemiologic Architecture for Genes Linked to Environment (EAGLE), a study site of the Population Architecture using Genomics and Epidemiology (PAGE) I study. We extracted country-of-origin from the unstructured clinical free text using regular expressions within the MySQL relational database system in a cohort of 15,863 subjects of mostly non-European descent (including 11,519 African Americans, 1,702 Hispanics, and 1,118 Asians). We performed searches for 231 world countries (including independent sovereign states, dependent areas, and disputed territories) and common misspellings in >14 gigabytes of data including >13 billion characters of clinical text. Manual review of a fraction of the initial country-of-origin assignments established rules for data cleaning and quality control to achieve final country-of-origin status for each subject. After data cleaning, a total of 1,911/15,893 (12.02%) subjects were assigned to a country-of-origin outside of the United States. Mexico was the most commonly assigned country outside of the United States (264 subjects; 13.8% of subjects with a foreign country-of-origin assignment). The distribution of the countries assigned followed expectations based on known migration patterns to the United States with an emphasis on the southeastern region. These data suggest country-of-origin can be successfully extracted from unstructured clinical text for downstream genetic association studies.
Unstructured mesh methods for CFD

NASA Technical Reports Server (NTRS)

Peraire, J.; Morgan, K.; Peiro, J.

1990-01-01

Mesh generation methods for Computational Fluid Dynamics (CFD) are outlined. Geometric modeling is discussed. An advancing front method is described. Flow past a two engine Falcon aeroplane is studied. An algorithm and associated data structure called the alternating digital tree, which efficiently solves the geometric searching problem is described. The computation of an initial approximation to the steady state solution of a given poblem is described. Mesh generation for transient flows is described.
The Predictability of Near-Coastal Currents Using a Baroclinic Unstructured Grid Model

DTIC Science & Technology

2011-12-28

clinic simulations. ADCIRC solves the time-dependent scalar transport equation for salinity and temperature. Through the equation of state...described by McDougall ct al. (2003), ADCIRC uses the temperature, salinity , and pressure in determining the density field. In order to avoid spurious...model. 2.3 Initialization and boundary forcing Temperature, salinity , elevation, and velocity fields from a regional ocean model are needed both to
NMR relaxation studies on the hydrate layer of intrinsically unstructured proteins.

PubMed

Bokor, Mónika; Csizmók, Veronika; Kovács, Dénes; Bánki, Péter; Friedrich, Peter; Tompa, Peter; Tompa, Kálmán

2005-03-01

Intrinsically unstructured/disordered proteins (IUPs) exist in a disordered and largely solvent-exposed, still functional, structural state under physiological conditions. As their function is often directly linked with structural disorder, understanding their structure-function relationship in detail is a great challenge to structural biology. In particular, their hydration and residual structure, both closely linked with their mechanism of action, require close attention. Here we demonstrate that the hydration of IUPs can be adequately approached by a technique so far unexplored with respect to IUPs, solid-state NMR relaxation measurements. This technique provides quantitative information on various features of hydrate water bound to these proteins. By freezing nonhydrate (bulk) water out, we have been able to measure free induction decays pertaining to protons of bound water from which the amount of hydrate water, its activation energy, and correlation times could be calculated. Thus, for three IUPs, the first inhibitory domain of calpastatin, microtubule-associated protein 2c, and plant dehydrin early responsive to dehydration 10, we demonstrate that they bind a significantly larger amount of water than globular proteins, whereas their suboptimal hydration and relaxation parameters are correlated with their differing modes of function. The theoretical treatment and experimental approach presented in this article may have general utility in characterizing proteins that belong to this novel structural class.
Simulation of an Isolated Tiltrotor in Hover with an Unstructured Overset-Grid RANS Solver

NASA Technical Reports Server (NTRS)

Lee-Rausch, Elizabeth M.; Biedron, Robert T.

2009-01-01

An unstructured overset-grid Reynolds Averaged Navier-Stokes (RANS) solver, FUN3D, is used to simulate an isolated tiltrotor in hover. An overview of the computational method is presented as well as the details of the overset-grid systems. Steady-state computations within a noninertial reference frame define the performance trends of the rotor across a range of the experimental collective settings. Results are presented to show the effects of off-body grid refinement and blade grid refinement. The computed performance and blade loading trends show good agreement with experimental results and previously published structured overset-grid computations. Off-body flow features indicate a significant improvement in the resolution of the first perpendicular blade vortex interaction with background grid refinement across the collective range. Considering experimental data uncertainty and effects of transition, the prediction of figure of merit on the baseline and refined grid is reasonable at the higher collective range- within 3 percent of the measured values. At the lower collective settings, the computed figure of merit is approximately 6 percent lower than the experimental data. A comparison of steady and unsteady results show that with temporal refinement, the dynamic results closely match the steady-state noninertial results which gives confidence in the accuracy of the dynamic overset-grid approach.
Multi-dimensional Upwind Fluctuation Splitting Scheme with Mesh Adaption for Hypersonic Viscous Flow. Degree awarded by Virginia Polytechnic Inst. and State Univ., 9 Nov. 2001

NASA Technical Reports Server (NTRS)

Wood, William A., III

2002-01-01

A multi-dimensional upwind fluctuation splitting scheme is developed and implemented for two-dimensional and axisymmetric formulations of the Navier-Stokes equations on unstructured meshes. Key features of the scheme are the compact stencil, full upwinding, and non-linear discretization which allow for second-order accuracy with enforced positivity. Throughout, the fluctuation splitting scheme is compared to a current state-of-the-art finite volume approach, a second-order, dual mesh upwind flux difference splitting scheme (DMFDSFV), and is shown to produce more accurate results using fewer computer resources for a wide range of test cases. A Blasius flat plate viscous validation case reveals a more accurate upsilon-velocity profile for fluctuation splitting, and the reduced artificial dissipation production is shown relative to DMFDSFV. Remarkably, the fluctuation splitting scheme shows grid converged skin friction coefficients with only five points in the boundary layer for this case. The second half of the report develops a local, compact, anisotropic unstructured mesh adaptation scheme in conjunction with the multi-dimensional upwind solver, exhibiting a characteristic alignment behavior for scalar problems. The adaptation strategy is extended to the two-dimensional and axisymmetric Navier-Stokes equations of motion through the concept of fluctuation minimization.
Tuned grid generation with ICEM CFD

NASA Technical Reports Server (NTRS)

Wulf, Armin; Akdag, Vedat

1995-01-01

ICEM CFD is a CAD based grid generation package that supports multiblock structured, unstructured tetrahedral and unstructured hexahedral grids. Major development efforts have been spent to extend ICEM CFD's multiblock structured and hexahedral unstructured grid generation capabilities. The modules added are: a parametric grid generation module and a semi-automatic hexahedral grid generation module. A fully automatic version of the hexahedral grid generation module for around a set of predefined objects in rectilinear enclosures has been developed. These modules will be presented and the procedures used will be described, and examples will be discussed.
A three-dimensional structured/unstructured hybrid Navier-Stokes method for turbine blade rows

NASA Technical Reports Server (NTRS)

Tsung, F.-L.; Loellbach, J.; Kwon, O.; Hah, C.

1994-01-01

A three-dimensional viscous structured/unstructured hybrid scheme has been developed for numerical computation of high Reynolds number turbomachinery flows. The procedure allows an efficient structured solver to be employed in the densely clustered, high aspect-ratio grid around the viscous regions near solid surfaces, while employing an unstructured solver elsewhere in the flow domain to add flexibility in mesh generation. Test results for an inviscid flow over an external transonic wing and a Navier-Stokes flow for an internal annular cascade are presented.
Application of an unstructured grid flow solver to planes, trains and automobiles

NASA Technical Reports Server (NTRS)

Spragle, Gregory S.; Smith, Wayne A.; Yadlin, Yoram

1993-01-01

Rampant, an unstructured flow solver developed at Fluent Inc., is used to compute three-dimensional, viscous, turbulent, compressible flow fields within complex solution domains. Rampant is an explicit, finite-volume flow solver capable of computing flow fields using either triangular (2d) or tetrahedral (3d) unstructured grids. Local time stepping, implicit residual smoothing, and multigrid techniques are used to accelerate the convergence of the explicit scheme. The paper describes the Rampant flow solver and presents flow field solutions about a plane, train, and automobile.
Unstructured grids on SIMD torus machines

NASA Technical Reports Server (NTRS)

Bjorstad, Petter E.; Schreiber, Robert

1994-01-01

Unstructured grids lead to unstructured communication on distributed memory parallel computers, a problem that has been considered difficult. Here, we consider adaptive, offline communication routing for a SIMD processor grid. Our approach is empirical. We use large data sets drawn from supercomputing applications instead of an analytic model of communication load. The chief contribution of this paper is an experimental demonstration of the effectiveness of certain routing heuristics. Our routing algorithm is adaptive, nonminimal, and is generally designed to exploit locality. We have a parallel implementation of the router, and we report on its performance.
An Efficient Algorithm for Mapping Imaging Data to 3D Unstructured Grids in Computational Biomechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Einstein, Daniel R.; Kuprat, Andrew P.; Jiao, Xiangmin

2013-01-01

Geometries for organ scale and multiscale simulations of organ function are now routinely derived from imaging data. However, medical images may also contain spatially heterogeneous information other than geometry that are relevant to such simulations either as initial conditions or in the form of model parameters. In this manuscript, we present an algorithm for the efficient and robust mapping of such data to imaging based unstructured polyhedral grids in parallel. We then illustrate the application of our mapping algorithm to three different mapping problems: 1) the mapping of MRI diffusion tensor data to an unstuctured ventricular grid; 2) the mappingmore » of serial cyro-section histology data to an unstructured mouse brain grid; and 3) the mapping of CT-derived volumetric strain data to an unstructured multiscale lung grid. Execution times and parallel performance are reported for each case.« less
Large-scale Parallel Unstructured Mesh Computations for 3D High-lift Analysis

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.; Pirzadeh, S.

1999-01-01

A complete "geometry to drag-polar" analysis capability for the three-dimensional high-lift configurations is described. The approach is based on the use of unstructured meshes in order to enable rapid turnaround for complicated geometries that arise in high-lift configurations. Special attention is devoted to creating a capability for enabling analyses on highly resolved grids. Unstructured meshes of several million vertices are initially generated on a work-station, and subsequently refined on a supercomputer. The flow is solved on these refined meshes on large parallel computers using an unstructured agglomeration multigrid algorithm. Good prediction of lift and drag throughout the range of incidences is demonstrated on a transport take-off configuration using up to 24.7 million grid points. The feasibility of using this approach in a production environment on existing parallel machines is demonstrated, as well as the scalability of the solver on machines using up to 1450 processors.
On Adding Structure to Unstructured Overlay Networks

NASA Astrophysics Data System (ADS)

Leitão, João; Carvalho, Nuno A.; Pereira, José; Oliveira, Rui; Rodrigues, Luís

Unstructured peer-to-peer overlay networks are very resilient to churn and topology changes, while requiring little maintenance cost. Therefore, they are an infrastructure to build highly scalable large-scale services in dynamic networks. Typically, the overlay topology is defined by a peer sampling service that aims at maintaining, in each process, a random partial view of peers in the system. The resulting random unstructured topology is suboptimal when a specific performance metric is considered. On the other hand, structured approaches (for instance, a spanning tree) may optimize a given target performance metric but are highly fragile. In fact, the cost for maintaining structures with strong constraints may easily become prohibitive in highly dynamic networks. This chapter discusses different techniques that aim at combining the advantages of unstructured and structured networks. Namely we focus on two distinct approaches, one based on optimizing the overlay and another based on optimizing the gossip mechanism itself.
An unstructured grid, three-dimensional model based on the shallow water equations

USGS Publications Warehouse

Casulli, V.; Walters, R.A.

2000-01-01

A semi-implicit finite difference model based on the three-dimensional shallow water equations is modified to use unstructured grids. There are obvious advantages in using unstructured grids in problems with a complicated geometry. In this development, the concept of unstructured orthogonal grids is introduced and applied to this model. The governing differential equations are discretized by means of a semi-implicit algorithm that is robust, stable and very efficient. The resulting model is relatively simple, conserves mass, can fit complicated boundaries and yet is sufficiently flexible to permit local mesh refinements in areas of interest. Moreover, the simulation of the flooding and drying is included in a natural and straightforward manner. These features are illustrated by a test case for studies of convergence rates and by examples of flooding on a river plain and flow in a shallow estuary. Copyright ?? 2000 John Wiley & Sons, Ltd.
Parallel performance optimizations on unstructured mesh-based simulations

DOE PAGES

Sarje, Abhinav; Song, Sukhyun; Jacobsen, Douglas; ...

2015-06-01

This paper addresses two key parallelization challenges the unstructured mesh-based ocean modeling code, MPAS-Ocean, which uses a mesh based on Voronoi tessellations: (1) load imbalance across processes, and (2) unstructured data access patterns, that inhibit intra- and inter-node performance. Our work analyzes the load imbalance due to naive partitioning of the mesh, and develops methods to generate mesh partitioning with better load balance and reduced communication. Furthermore, we present methods that minimize both inter- and intranode data movement and maximize data reuse. Our techniques include predictive ordering of data elements for higher cache efficiency, as well as communication reduction approaches.more » We present detailed performance data when running on thousands of cores using the Cray XC30 supercomputer and show that our optimization strategies can exceed the original performance by over 2×. Additionally, many of these solutions can be broadly applied to a wide variety of unstructured grid-based computations.« less
Three-Dimensional High-Lift Analysis Using a Parallel Unstructured Multigrid Solver

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.

1998-01-01

A directional implicit unstructured agglomeration multigrid solver is ported to shared and distributed memory massively parallel machines using the explicit domain-decomposition and message-passing approach. Because the algorithm operates on local implicit lines in the unstructured mesh, special care is required in partitioning the problem for parallel computing. A weighted partitioning strategy is described which avoids breaking the implicit lines across processor boundaries, while incurring minimal additional communication overhead. Good scalability is demonstrated on a 128 processor SGI Origin 2000 machine and on a 512 processor CRAY T3E machine for reasonably fine grids. The feasibility of performing large-scale unstructured grid calculations with the parallel multigrid algorithm is demonstrated by computing the flow over a partial-span flap wing high-lift geometry on a highly resolved grid of 13.5 million points in approximately 4 hours of wall clock time on the CRAY T3E.
Computing Axisymmetric Jet Screech Tones Using Unstructured Grids

NASA Technical Reports Server (NTRS)

Jorgenson, Philip C. E.; Loh, Ching Y.

2002-01-01

The space-time conservation element and solution element (CE/SE) method is used to solve the conservation law form of the compressible axisymmetric Navier-Stokes equations. The equations are time marched to predict the unsteady flow and the near-field screech tone noise issuing from an underexpanded circular jet. The CE/SE method uses an unstructured grid based data structure. The unstructured grids for these calculations are generated based on the method of Delaunay triangulation. The purpose of this paper is to show that an acoustics solution with a feedback loop can be obtained using truly unstructured grid technology. Numerical results are presented for two different nozzle geometries. The first is considered to have a thin nozzle lip and the second has a thick nozzle lip. Comparisons with available experimental data are shown for flows corresponding to several different jet Mach numbers. Generally good agreement is obtained in terms of flow physics, screech tone frequency, and sound pressure level.
Quality factors and local adaption (with applications in Eulerian hydrodynamics)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crowley, W.P.

1992-06-17

Adapting the mesh to suit the solution is a technique commonly used for solving both ode`s and pde`s. For Lagrangian hydrodynamics, ALE and Free-Lagrange are examples of structured and unstructured adaptive methods. For Eulerian hydrodynamics the two basic approaches are the macro-unstructuring technique pioneered by Oliger and Berger and the micro-structuring technique due to Lohner and others. Here we will describe a new micro-unstructuring technique, LAM, (for Local Adaptive Mesh) as applied to Eulerian hydrodynamics. The LAM technique consists of two independent parts: (1) the time advance scheme is a variation on the artificial viscosity method; (2) the adaption schememore » uses a micro-unstructured mesh with quadrilateral mesh elements. The adaption scheme makes use of quality factors and the relation between these and truncation errors is discussed. The time advance scheme; the adaption strategy; and the effect of different adaption parameters on numerical solutions are described.« less
Quality factors and local adaption (with applications in Eulerian hydrodynamics)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crowley, W.P.

1992-06-17

Adapting the mesh to suit the solution is a technique commonly used for solving both ode's and pde's. For Lagrangian hydrodynamics, ALE and Free-Lagrange are examples of structured and unstructured adaptive methods. For Eulerian hydrodynamics the two basic approaches are the macro-unstructuring technique pioneered by Oliger and Berger and the micro-structuring technique due to Lohner and others. Here we will describe a new micro-unstructuring technique, LAM, (for Local Adaptive Mesh) as applied to Eulerian hydrodynamics. The LAM technique consists of two independent parts: (1) the time advance scheme is a variation on the artificial viscosity method; (2) the adaption schememore » uses a micro-unstructured mesh with quadrilateral mesh elements. The adaption scheme makes use of quality factors and the relation between these and truncation errors is discussed. The time advance scheme; the adaption strategy; and the effect of different adaption parameters on numerical solutions are described.« less

Picosecond time-resolved fluorescence spectroscopy of K-590 in the bacteriorhodopsin photocycle.

PubMed Central

Atkinson, G H; Blanchard, D; Lemaire, H; Brack, T L; Hayashi, H

1989-01-01

The fluorescence spectrum of a distinct isometric and conformational intermediate formed on the 10(-11) s time scale during the bacteriorhodopsin (BR) photocycle is observed at room temperature using a two laser, pump-probe technique with picosecond time resolution. The BR photocycle is initiated by pulsed (8 ps) excitation at 565 nm, whereas the fluorescence is generated by 4-ps laser pulses at 590 nm. The unstructured fluorescence extends from 650 to 880 nm and appears in the same general spectral region as the fluorescence spectrum assigned to BR-570. The transient fluorescence spectrum can be distinguished from that assigned to BR-570 by a larger emission quantum yield (approximately twice that of BR-570) and by a maximum intensity near 731 nm (shifted 17 nm to higher energy from the maximum of the BR-570 fluorescence spectrum). The fluorescence spectrum of BR-570 only is measured with low energy, picosecond pulsed excitation at 590 nm and is in good agreement with recent data in the literature. The assignment of the transient fluorescence spectrum to the K-590 intermediate is based on its appearance at time delays longer than 40 ps. The K-590 fluorescence spectrum remains unchanged over the entire 40-100-ps interval. The relevance of these fluorescence data with respect to the molecular mechanism used to model the primary processes in the BR photocycle also is discussed. PMID:2713439
Evidence for a Shared Mechanism in the Formation of Urea-Induced Kinetic and Equilibrium Intermediates of Horse Apomyoglobin from Ultrarapid Mixing Experiments

PubMed Central

Mizukami, Takuya; Abe, Yukiko; Maki, Kosuke

2015-01-01

In this study, the equivalence of the kinetic mechanisms of the formation of urea-induced kinetic folding intermediates and non-native equilibrium states was investigated in apomyoglobin. Despite having similar structural properties, equilibrium and kinetic intermediates accumulate under different conditions and via different mechanisms, and it remains unknown whether their formation involves shared or distinct kinetic mechanisms. To investigate the potential mechanisms of formation, the refolding and unfolding kinetics of horse apomyoglobin were measured by continuous- and stopped-flow fluorescence over a time range from approximately 100 μs to 10 s, along with equilibrium unfolding transitions, as a function of urea concentration at pH 6.0 and 8°C. The formation of a kinetic intermediate was observed over a wider range of urea concentrations (0–2.2 M) than the formation of the native state (0–1.6 M). Additionally, the kinetic intermediate remained populated as the predominant equilibrium state under conditions where the native and unfolded states were unstable (at ~0.7–2 M urea). A continuous shift from the kinetic to the equilibrium intermediate was observed as urea concentrations increased from 0 M to ~2 M, which indicates that these states share a common kinetic folding mechanism. This finding supports the conclusion that these intermediates are equivalent. Our results in turn suggest that the regions of the protein that resist denaturant perturbations form during the earlier stages of folding, which further supports the structural equivalence of transient and equilibrium intermediates. An additional folding intermediate accumulated within ~140 μs of refolding and an unfolding intermediate accumulated in <1 ms of unfolding. Finally, by using quantitative modeling, we showed that a five-state sequential scheme appropriately describes the folding mechanism of horse apomyoglobin. PMID:26244984
Using structured and unstructured data to identify patients' need for services that address the social determinants of health.

PubMed

Vest, Joshua R; Grannis, Shaun J; Haut, Dawn P; Halverson, Paul K; Menachemi, Nir

2017-11-01

Increasingly, health care providers are adopting population health management approaches that address the social determinants of health (SDH). However, effectively identifying patients needing services that address a SDH in primary care settings is challenging. The purpose of the current study is to explore how various data sources can identify adult primary care patients that are in need of services that address SDH. A cross-sectional study described patients in need of SDH services offered by a safety-net hospital's federally qualified health center clinics. SDH services of social work, behavioral health, nutrition counseling, respiratory therapy, financial planning, medical-legal partnership assistance, patient navigation, and pharmacist consultation were offered on a co-located basis and were identified using structured billing and scheduling data, and unstructured electronic health record data. We report the prevalence of the eight different SDH service needs and the patient characteristics associated with service need. Moreover, characteristics of patients with SDH services need documented in structured data sources were compared with those documented by unstructured data sources. More than half (53%) of patients needed SDH services. Those in need of such services tended to be female, older, more medically complex, and higher utilizers of services. Structured and unstructured data sources exhibited poor agreement on patient SDH services need. Patients with SDH services need documented by unstructured data tended to be more complex. The need for SDH services among a safety-net population is high. Identifying patients in need of such services requires multiple data sources with structured and unstructured data. Copyright © 2017. Published by Elsevier B.V.
29 CFR 452.123 - Elections of intermediate body officers.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 29 Labor 2 2011-07-01 2011-07-01 false Elections of intermediate body officers. 452.123 Section... intermediate body officers. Section 401(d) states that officers of intermediate bodies shall be elected either... intermediate bodies. Such delegates may therefore participate in the election of officers of intermediate...
29 CFR 452.123 - Elections of intermediate body officers.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 29 Labor 2 2010-07-01 2010-07-01 false Elections of intermediate body officers. 452.123 Section... intermediate body officers. Section 401(d) states that officers of intermediate bodies shall be elected either... intermediate bodies. Such delegates may therefore participate in the election of officers of intermediate...
Two-photon absorption by spectrally shaped entangled photons

NASA Astrophysics Data System (ADS)

Oka, Hisaki

2018-03-01

We theoretically investigate two-photon excitation by spectrally shaped entangled photons with energy anticorrelation in terms of how the real excitation of an intermediate state affects two-photon absorption by entangled photons. Spectral holes are introduced in the entangled photons around the energy levels of an intermediate state so that two-step excitation via the real excitation of the intermediated state can be suppressed. Using a three-level atomic system as an example, we show that the spectral holes well suppress the real excitation of the intermediate state and recover two-photon absorption via a virtual state. Furthermore, for a short pulse close to a monocycle, we show that the excitation efficiency by the spectrally shaped entangled photons can be enhanced a thousand times as large as that by uncorrelated photons.
Graph-theoretic analysis of discrete-phase-space states for condition change detection and quantification of information

DOEpatents

Hively, Lee M.

2014-09-16

Data collected from devices and human condition may be used to forewarn of critical events such as machine/structural failure or events from brain/heart wave data stroke. By monitoring the data, and determining what values are indicative of a failure forewarning, one can provide adequate notice of the impending failure in order to take preventive measures. This disclosure teaches a computer-based method to convert dynamical numeric data representing physical objects (unstructured data) into discrete-phase-space states, and hence into a graph (structured data) for extraction of condition change.
EMPHASIS™/Nevada UTDEM User Guide Version 2.1.2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, C. David; Pasik, Michael F.; Seidel, David B.

The Unstructured Time-Domain ElectroMagnetics (UTDEM) portion of the EMPHASIS suite solves Maxwell’s equations using finite-element techniques on unstructured meshes. This document provides user-specific information to facilitate the use of the code for applications of interest.
On Convergence Acceleration Techniques for Unstructured Meshes

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.

1998-01-01

A discussion of convergence acceleration techniques as they relate to computational fluid dynamics problems on unstructured meshes is given. Rather than providing a detailed description of particular methods, the various different building blocks of current solution techniques are discussed and examples of solution strategies using one or several of these ideas are given. Issues relating to unstructured grid CFD problems are given additional consideration, including suitability of algorithms to current hardware trends, memory and cpu tradeoffs, treatment of non-linearities, and the development of efficient strategies for handling anisotropy-induced stiffness. The outlook for future potential improvements is also discussed.
Wind-US Unstructured Flow Solutions for a Transonic Diffuser

NASA Technical Reports Server (NTRS)

Mohler, Stanley R., Jr.

2005-01-01

The Wind-US Computational Fluid Dynamics flow solver computed flow solutions for a transonic diffusing duct. The calculations used an unstructured (hexahedral) grid. The Spalart-Allmaras turbulence model was used. Static pressures along the upper and lower wall agreed well with experiment, as did velocity profiles. The effect of the smoothing input parameters on convergence and solution accuracy was investigated. The meaning and proper use of these parameters are discussed for the benefit of Wind-US users. Finally, the unstructured solver is compared to the structured solver in terms of run times and solution accuracy.
Robustness of Feedback Systems with Several Modelling Errors

DTIC Science & Technology

1990-06-01

Patterson AFB, OH 45433-6553 to help us maintain a current mailing list. Copies of this report should not be returned unless return is required by security...Wright Research (If applicable) and Development Center WRDC/FIGC F33615-88-C-3601 8c. ADDRESS (City, State, and ZIP Code) 10. SOURCE OF FUNDING NUMBERS...feedback systems with several sources of modelling uncertainty. We assume that each source of uncertainty is modelled as a stable unstructured
Finite element method for calculating spectral and optical characteristics of axially symmetric quantum dots

NASA Astrophysics Data System (ADS)

Gusev, A. A.; Chuluunbaatar, O.; Vinitsky, S. I.; Derbov, V. L.; Hai, L. L.; Kazaryan, E. M.; Sarkisyan, H. A.

2018-04-01

We present new calculation schemes using high-order finite element method implemented on unstructured grids with triangle elements for solving boundary-value problems that describe axially symmetric quantum dots. The efficiency of the algorithms and software is demonstrated by benchmark calculations of the energy spectrum, the envelope eigenfunctions of electron, hole and exciton states, and the direct interband light absorption in conical and spheroidal impenetrable quantum dots.
Transient intermediates are populated in the folding pathways of single-domain two-state folding protein L

NASA Astrophysics Data System (ADS)

Maity, Hiranmay; Reddy, Govardhan

2018-04-01

Small single-domain globular proteins, which are believed to be dominantly two-state folders, played an important role in elucidating various aspects of the protein folding mechanism. However, recent single molecule fluorescence resonance energy transfer experiments [H. Y. Aviram et al. J. Chem. Phys. 148, 123303 (2018)] on a single-domain two-state folding protein L showed evidence for the population of an intermediate state and it was suggested that in this state, a β-hairpin present near the C-terminal of the native protein state is unfolded. We performed molecular dynamics simulations using a coarse-grained self-organized-polymer model with side chains to study the folding pathways of protein L. In agreement with the experiments, an intermediate is populated in the simulation folding pathways where the C-terminal β-hairpin detaches from the rest of the protein structure. The lifetime of this intermediate structure increased with the decrease in temperature. In low temperature conditions, we also observed a second intermediate state, which is globular with a significant fraction of the native-like tertiary contacts satisfying the features of a dry molten globule.
Unstructured play for anxiety in pediatric inpatient care.

PubMed

Al-Yateem, Nabeel; Rossiter, Rachel C

2017-01-01

The purpose of this study was to examine the effects of unstructured play activities on the anxiety levels of hospitalized children. A nonequivalent control group pretest posttest design was employed for this study. The sample included children (N = 165) ages 4-7 years admitted to a large pediatric referral center in the United Arab Emirates. The control group (n = 84) received usual care, while the experimental group (n = 81) engaged in age-appropriate unstructured play activities using disposable games and toys. Parents and siblings, if present, were encouraged to participate. Research assistants conducted the play activities twice a day, with 30-min morning and evening sessions. Anxiety was measured at baseline and at the end of days 2 and 3 with a translated form of the Short-State-Trait Anxiety Inventory for Children. Anxiety scores in both groups were similar at baseline and decreased significantly over the 3 days. Compared with the control group, anxiety scores in the intervention group were significantly lower on day 2 (12.7 ± 2.3 vs. 10.7 ± 2.5, p = .003) and day 3 (10.6 ± 2.2 vs. 9.47 ± 2.4, p < .001). The greatest decrease occurred in the percentage of children in the experimental group with medium-level anxiety scores: baseline (n = 61, 75%), day 2 (n = 24, 30%), and day 3 (n = 0, 0%). This simple, low-cost play intervention implemented by nurses resulted in statistically and clinically significant decreases in the anxiety levels of children in an acute inpatient setting. © 2016, Wiley Periodicals, Inc.
Effects of mesh style and grid convergence on particle deposition in bifurcating airway models with comparisons to experimental data.

PubMed

Longest, P Worth; Vinchurkar, Samir

2007-04-01

A number of research studies have employed a wide variety of mesh styles and levels of grid convergence to assess velocity fields and particle deposition patterns in models of branching biological systems. Generating structured meshes based on hexahedral elements requires significant time and effort; however, these meshes are often associated with high quality solutions. Unstructured meshes that employ tetrahedral elements can be constructed much faster but may increase levels of numerical diffusion, especially in tubular flow systems with a primary flow direction. The objective of this study is to better establish the effects of mesh generation techniques and grid convergence on velocity fields and particle deposition patterns in bifurcating respiratory models. In order to achieve this objective, four widely used mesh styles including structured hexahedral, unstructured tetrahedral, flow adaptive tetrahedral, and hybrid grids have been considered for two respiratory airway configurations. Initial particle conditions tested are based on the inlet velocity profile or the local inlet mass flow rate. Accuracy of the simulations has been assessed by comparisons to experimental in vitro data available in the literature for the steady-state velocity field in a single bifurcation model as well as the local particle deposition fraction in a double bifurcation model. Quantitative grid convergence was assessed based on a grid convergence index (GCI), which accounts for the degree of grid refinement. The hexahedral mesh was observed to have GCI values that were an order of magnitude below the unstructured tetrahedral mesh values for all resolutions considered. Moreover, the hexahedral mesh style provided GCI values of approximately 1% and reduced run times by a factor of 3. Based on comparisons to empirical data, it was shown that inlet particle seedings should be consistent with the local inlet mass flow rate. Furthermore, the mesh style was found to have an observable effect on cumulative particle depositions with the hexahedral solution most closely matching empirical results. Future studies are needed to assess other mesh generation options including various forms of the hybrid configuration and unstructured hexahedral meshes.
HIV-1 Env trimer opens through an asymmetric intermediate in which individual protomers adopt distinct conformations.

PubMed

Ma, Xiaochu; Lu, Maolin; Gorman, Jason; Terry, Daniel S; Hong, Xinyu; Zhou, Zhou; Zhao, Hong; Altman, Roger B; Arthos, James; Blanchard, Scott C; Kwong, Peter D; Munro, James B; Mothes, Walther

2018-03-21

HIV-1 entry into cells requires binding of the viral envelope glycoprotein (Env) to receptor CD4 and coreceptor. Imaging of individual Env molecules on native virions shows Env trimers to be dynamic, spontaneously transitioning between three distinct well-populated conformational states: a pre-triggered Env (State 1), a default intermediate (State 2) and a three-CD4-bound conformation (State 3), which can be stabilized by binding of CD4 and coreceptor-surrogate antibody 17b. Here, using single-molecule Fluorescence Resonance Energy Transfer (smFRET), we show the default intermediate configuration to be asymmetric, with individual protomers adopting distinct conformations. During entry, this asymmetric intermediate forms when a single CD4 molecule engages the trimer. The trimer can then transition to State 3 by binding additional CD4 molecules and coreceptor.
A molten globule-like intermediate state detected in the thermal transition of cytochrome c under low salt concentration.

PubMed

Nakamura, Shigeyoshi; Baba, Takayuki; Kidokoro, Shun-Ichi

2007-04-01

To understand the stabilization mechanism of the transient intermediate state in protein folding, it is very important to understand the structure and stability of the molten globule state under a native condition, in which the native state exists stably. The thermal transitions of horse cytochrome c were thermodynamically evaluated by highly precise differential scanning calorimetry (DSC) at pH 3.8-5.0. The heat capacity functions were analyzed using double deconvolution and the nonlinear least-squares method. An intermediate (I) state is clearly confirmed in the thermal native (N)-to-denatured (D) transition of horse cytochrome c. The mole fraction of the intermediate state shows the largest value, 0.4, at nearly 70 degrees C at pH 4.1. This intermediate state was also detected by the circular dichroism (CD) method and was found to have the properties of the molten globule-like structure by three-state analysis of the CD data. The Gibbs free-energy change between N and I, DeltaG(NI), and that between N and D, DeltaG(ND), were evaluated to be 9-22 kJ mol(-1) and 41-45 kJ mol(-1), respectively at 15( ) degrees C and pH 4.1.
Structured and Unstructured Learning.

ERIC Educational Resources Information Center

1996

This document contains four papers presented at a sympoisum on structured and unstructured learning moderated by Catherine Sleezer at the 1996 conference of the Academy of Human Resource Development (AHRD). "Designing Experiential Learning into Organizational Work Life: Proposing a Framework for Theory and Research" (Cheri Maben-Crouch)…
Security Aspects of Computer Supported Collaborative Work

DTIC Science & Technology

1993-09-01

unstructured tasks at one end 11 and prescriptive tasks at the other. Unstructured tasks are those requiring creative input from a number of users and...collaborative technology begun to mature, it has begun to outstrip prevailing management attitudes. One barrier to telecommuting is the perception that
Parallel Performance Optimizations on Unstructured Mesh-based Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarje, Abhinav; Song, Sukhyun; Jacobsen, Douglas

2015-01-01

© The Authors. Published by Elsevier B.V. This paper addresses two key parallelization challenges the unstructured mesh-based ocean modeling code, MPAS-Ocean, which uses a mesh based on Voronoi tessellations: (1) load imbalance across processes, and (2) unstructured data access patterns, that inhibit intra- and inter-node performance. Our work analyzes the load imbalance due to naive partitioning of the mesh, and develops methods to generate mesh partitioning with better load balance and reduced communication. Furthermore, we present methods that minimize both inter- and intranode data movement and maximize data reuse. Our techniques include predictive ordering of data elements for higher cachemore » efficiency, as well as communication reduction approaches. We present detailed performance data when running on thousands of cores using the Cray XC30 supercomputer and show that our optimization strategies can exceed the original performance by over 2×. Additionally, many of these solutions can be broadly applied to a wide variety of unstructured grid-based computations.« less

Application of an Unstructured Grid Navier-Stokes Solver to a Generic Helicopter Boby: Comparison of Unstructured Grid Results with Structured Grid Results and Experimental Results

NASA Technical Reports Server (NTRS)

Mineck, Raymond E.

1999-01-01

An unstructured-grid Navier-Stokes solver was used to predict the surface pressure distribution, the off-body flow field, the surface flow pattern, and integrated lift and drag coefficients on the ROBIN configuration (a generic helicopter) without a rotor at four angles of attack. The results are compared to those predicted by two structured- grid Navier-Stokes solvers and to experimental surface pressure distributions. The surface pressure distributions from the unstructured-grid Navier-Stokes solver are in good agreement with the results from the structured-grid Navier-Stokes solvers. Agreement with the experimental pressure coefficients is good over the forward portion of the body. However, agreement is poor on the lower portion of the mid-section of the body. Comparison of the predicted surface flow patterns showed similar regions of separated flow. Predicted lift and drag coefficients were in fair agreement with each other.
Computing Flows Using Chimera and Unstructured Grids

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Zheng, Yao

2006-01-01

DRAGONFLOW is a computer program that solves the Navier-Stokes equations of flows in complexly shaped three-dimensional regions discretized by use of a direct replacement of arbitrary grid overlapping by nonstructured (DRAGON) grid. A DRAGON grid (see figure) is a combination of a chimera grid (a composite of structured subgrids) and a collection of unstructured subgrids. DRAGONFLOW incorporates modified versions of two prior Navier-Stokes-equation-solving programs: OVERFLOW, which is designed to solve on chimera grids; and USM3D, which is used to solve on unstructured grids. A master module controls the invocation of individual modules in the libraries. At each time step of a simulated flow, DRAGONFLOW is invoked on the chimera portion of the DRAGON grid in alternation with USM3D, which is invoked on the unstructured subgrids of the DRAGON grid. The USM3D and OVERFLOW modules then immediately exchange their solutions and other data. As a result, USM3D and OVERFLOW are coupled seamlessly.
The design and implementation of a parallel unstructured Euler solver using software primitives

NASA Technical Reports Server (NTRS)

Das, R.; Mavriplis, D. J.; Saltz, J.; Gupta, S.; Ponnusamy, R.

1992-01-01

This paper is concerned with the implementation of a three-dimensional unstructured grid Euler-solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data structure has been adopted, and a number of optimizations have been devised and implemented in order to accelerate the parallel communication rates. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code, while providing a basis for future automatic run-time compilation support. Large practical unstructured grid problems are solved on the Intel iPSC/860 hypercube and Intel Touchstone Delta machine. The quantitative effect of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of three performance improvement. The overall solution efficiency is compared with that obtained on the CRAY-YMP vector supercomputer.
Aerodynamic Database Development for Mars Smart Lander Vehicle Configurations

NASA Technical Reports Server (NTRS)

Bobskill, Glenn J.; Parikh, Paresh C.; Prabhu, Ramadas K.; Tyler, Erik D.

2002-01-01

An aerodynamic database has been generated for the Mars Smart Lander Shelf-All configuration using computational fluid dynamics (CFD) simulations. Three different CFD codes, USM3D and FELISA, based on unstructured grid technology and LAURA, an established and validated structured CFD code, were used. As part of this database development, the results for the Mars continuum were validated with experimental data and comparisons made where applicable. The validation of USM3D and LAURA with the Unitary experimental data, the use of intermediate LAURA check analyses, as well as the validation of FELISA with the Mach 6 CF(sub 4) experimental data provided a higher confidence in the ability for CFD to provide aerodynamic data in order to determine the static trim characteristics for longitudinal stability. The analyses of the noncontinuum regime showed the existence of multiple trim angles of attack that can be unstable or stable trim points. This information is needed to design guidance controller throughout the trajectory.
A dianionic phosphorane intermediate and transition states in an associative A(N)+D(N) mechanism for the ribonucleaseA hydrolysis reaction.

PubMed

Elsässer, Brigitta; Valiev, Marat; Weare, John H

2009-03-25

The RNaseA enzyme efficiently cleaves phosphodiester bonds in the RNA backbone. Phosphoryl transfer plays a central role in many biochemical reactions, and this is one of the most studied enzymes. However, there remains considerable controversy about the reaction mechanism. Most of this debate centers around the roles of the conserved residues, structures of the transition state or states, the possibility of a stable intermediate, and the charge and structure of this intermediate. In this communication we report calculations of the mechanism of the hydrolysis step in this reaction using a comprehensive QM/MM theoretical approach that includes a high level calculation of the interactions in the QM region, free energy estimates along an NEB optimized reaction path, and the inclusion of the interaction of the protein surroundings and solvent. Contrary to prior calculations we find a stable pentacoordinated dianionic phosphorane intermediate in the reaction path supporting an A(N)+D(N) reaction mechanism. In the transition state in the path from the reactant to the intermediate state (with barrier of 3.96 kcal/mol and intermediate stability of 2.21 kcal/mol) a proton from the attacking water is partially transferred to the His119 residue and the PO bond only partially formed from the remaining nucleophilic OH(-) species (bond order (BO) 0.11). In passing from the intermediate to the product state (barrier 13.22 kcal/mol) the PO bond on the cyclic phosphorane intermediate is nearly broken (BO 0.28) and the transfer of the proton from the Lys41 is almost complete (Lys41-H BO 0.87). In the product state a proton has been transferred from Lys41 to the O2' position of the sugar. The role of Lys41 as the catalytic acid is a result of the relative positioning of the Lys41 and His12 in the catalytic site. This configuration is supported by calculations and docking studies.
Bracketing as a skill in conducting unstructured qualitative interviews.

PubMed

Sorsa, Minna Anneli; Kiikkala, Irma; Åstedt-Kurki, Päivi

2015-03-01

To provide an overview of bracketing as a skill in unstructured qualitative research interviews. Researchers affect the qualitative research process. Bracketing in descriptive phenomenology entails researchers setting aside their pre-understanding and acting non-judgementally. In interpretative phenomenology, previous knowledge is used intentionally to create new understanding. A literature search of bracketing in phenomenology and qualitative research. This is a methodology paper examining the researchers' impact in creating data in creating data in qualitative research. Self-knowledge, sensitivity and reflexivity of the researcher enable bracketing. Skilled and experienced researchers are needed to use bracketing in unstructured qualitative research interviews. Bracketing adds scientific rigour and validity to any qualitative study.
A Solution Adaptive Structured/Unstructured Overset Grid Flow Solver with Applications to Helicopter Rotor Flows

NASA Technical Reports Server (NTRS)

Duque, Earl P. N.; Biswas, Rupak; Strawn, Roger C.

1995-01-01

This paper summarizes a method that solves both the three dimensional thin-layer Navier-Stokes equations and the Euler equations using overset structured and solution adaptive unstructured grids with applications to helicopter rotor flowfields. The overset structured grids use an implicit finite-difference method to solve the thin-layer Navier-Stokes/Euler equations while the unstructured grid uses an explicit finite-volume method to solve the Euler equations. Solutions on a helicopter rotor in hover show the ability to accurately convect the rotor wake. However, isotropic subdivision of the tetrahedral mesh rapidly increases the overall problem size.
Structure of Mandelate Racemase with Bound Intermediate Analogues Benzohydroxamate and Cupferron†

PubMed Central

Lietzan, Adam D.; Nagar, Mitesh; Pellmann, Elise A.; Bourque, Jennifer R.; Bearne, Stephen L.; St Maurice, Martin

2012-01-01

Mandelate racemase (MR, EC 5.1.2.2) from Pseudomonas putida catalyzes the Mg2+-dependent interconversion of the enantiomers of mandelate, stabilizing the altered substrate in the transition state by 26 kcal/mol relative to the substrate in the ground state. To understand the origins of this binding discrimination, we solved the X-ray crystal structures of wild-type MR complexed with two analogues of the putative aci-carboxylate intermediate, benzohydroxamate and cupferron, to 2.2-Å resolution. Benzohydroxamate is shown to be a reasonable mimic of the transition state/intermediate since its binding affinity to 21 MR variants correlates well with changes in the free energy of transition state stabilization afforded by these variants. Both benzohydroxamate and cupferron chelate the active site divalent metal ion and are bound in a conformation with the phenyl ring coplanar with the hydroxamate and diazeniumdiolate moieties, respectively. Structural overlays of MR complexed with benzohydroxamate, cupferron, and the ground state analogue (S)-atrolacatate reveal that the para-carbon of the substrate phenyl ring moves by 0.8–1.2 Å between the ground state and intermediate state, consistent with the proposal that the phenyl ring moves during MR catalysis while the polar groups remain relatively fixed. Although the overall protein structure of MR with bound intermediate analogues is very similar to MR with bound (S)-atrolactate, the intermediate-Mg2+ distance shortens, suggesting a tighter complex with the catalytic Mg2+. In addition, Tyr 54 moves nearer to the phenyl ring of the bound intermediate analogues, contributing to an overall constriction of the active site cavity. However, site-directed mutagenesis experiments revealed that the role of Tyr 54 in MR catalysis is relatively minor, suggesting that alterations in enzyme structure that contribute to discrimination between the altered substrate in the transition state and the ground state by this proficient enzyme are extremely subtle. PMID:22264153
Modeling dam-break flows using finite volume method on unstructured grid

USDA-ARS?s Scientific Manuscript database

Two-dimensional shallow water models based on unstructured finite volume method and approximate Riemann solvers for computing the intercell fluxes have drawn growing attention because of their robustness, high adaptivity to complicated geometry and ability to simulate flows with mixed regimes and di...
The 3-D unstructured mesh generation using local transformations

NASA Technical Reports Server (NTRS)

Barth, Timothy J.

1993-01-01

The topics are presented in viewgraph form and include the following: 3D combinatorial edge swapping; 3D incremental triangulation via local transformations; a new approach to multigrid for unstructured meshes; surface mesh generation using local transforms; volume triangulations; viscous mesh generation; and future directions.
36 CFR 1236.24 - What are the additional requirements for managing unstructured electronic records?

Code of Federal Regulations, 2012 CFR

2012-07-01

... requirements for managing unstructured electronic records? 1236.24 Section 1236.24 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION RECORDS MANAGEMENT ELECTRONIC RECORDS MANAGEMENT Additional Requirements for Electronic Records § 1236.24 What are the additional requirements for managing...
36 CFR 1236.24 - What are the additional requirements for managing unstructured electronic records?

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for managing unstructured electronic records? 1236.24 Section 1236.24 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION RECORDS MANAGEMENT ELECTRONIC RECORDS MANAGEMENT Additional Requirements for Electronic Records § 1236.24 What are the additional requirements for managing...
36 CFR 1236.24 - What are the additional requirements for managing unstructured electronic records?

Code of Federal Regulations, 2011 CFR

2011-07-01

... requirements for managing unstructured electronic records? 1236.24 Section 1236.24 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION RECORDS MANAGEMENT ELECTRONIC RECORDS MANAGEMENT Additional Requirements for Electronic Records § 1236.24 What are the additional requirements for managing...
36 CFR 1236.24 - What are the additional requirements for managing unstructured electronic records?

Code of Federal Regulations, 2014 CFR

2014-07-01

... requirements for managing unstructured electronic records? 1236.24 Section 1236.24 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION RECORDS MANAGEMENT ELECTRONIC RECORDS MANAGEMENT Additional Requirements for Electronic Records § 1236.24 What are the additional requirements for managing...
Vortical Flow Prediction Using an Adaptive Unstructured Grid Method

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.

2001-01-01

A computational fluid dynamics (CFD) method has been employed to compute vortical flows around slender wing/body configurations. The emphasis of the paper is on the effectiveness of an adaptive grid procedure in "capturing" concentrated vortices generated at sharp edges or flow separation lines of lifting surfaces flying at high angles of attack. The method is based on a tetrahedral unstructured grid technology developed at the NASA Langley Research Center. Two steady-state, subsonic, inviscid and Navier-Stokes flow test cases are presented to demonstrate the applicability of the method for solving practical vortical flow problems. The first test case concerns vortex flow over a simple 65deg delta wing with different values of leading-edge bluntness, and the second case is that of a more complex fighter configuration. The superiority of the adapted solutions in capturing the vortex flow structure over the conventional unadapted results is demonstrated by comparisons with the windtunnel experimental data. The study shows that numerical prediction of vortical flows is highly sensitive to the local grid resolution and that the implementation of grid adaptation is essential when applying CFD methods to such complicated flow problems.
Engineering Amyloid-Like Assemblies from Unstructured Peptides via Site-Specific Lipid Conjugation

PubMed Central

López Deber, María Pilar; Hickman, David T.; Nand, Deepak; Baldus, Marc; Pfeifer, Andrea; Muhs, Andreas

2014-01-01

Aggregation of amyloid beta (Aβ) into oligomers and fibrils is believed to play an important role in the development of Alzheimer’s disease (AD). To gain further insight into the principles of aggregation, we have investigated the induction of β-sheet secondary conformation from disordered native peptide sequences through lipidation, in 1–2% hexafluoroisopropanol (HFIP) in phosphate buffered saline (PBS). Several parameters, such as type and number of lipid chains, peptide sequence, peptide length and net charge, were explored keeping the ratio peptide/HFIP constant. The resulting lipoconjugates were characterized by several physico-chemical techniques: Circular Dichroism (CD), Attenuated Total Reflection InfraRed (ATR-IR), Thioflavin T (ThT) fluorescence, Dynamic Light Scattering (DLS), solid-state Nuclear Magnetic Resonance (ssNMR) spectroscopy and Electron Microscopy (EM). Our data demonstrate the generation of β-sheet aggregates from numerous unstructured peptides under physiological pH, independent of the amino acid sequence. The amphiphilicity pattern and hydrophobicity of the scaffold were found to be key factors for their assembly into amyloid-like structures. PMID:25207975
An incremental community detection method for social tagging systems using locality-sensitive hashing.

PubMed

Wu, Zhenyu; Zou, Ming

2014-10-01

An increasing number of users interact, collaborate, and share information through social networks. Unprecedented growth in social networks is generating a significant amount of unstructured social data. From such data, distilling communities where users have common interests and tracking variations of users' interests over time are important research tracks in fields such as opinion mining, trend prediction, and personalized services. However, these tasks are extremely difficult considering the highly dynamic characteristics of the data. Existing community detection methods are time consuming, making it difficult to process data in real time. In this paper, dynamic unstructured data is modeled as a stream. Tag assignments stream clustering (TASC), an incremental scalable community detection method, is proposed based on locality-sensitive hashing. Both tags and latent interactions among users are incorporated in the method. In our experiments, the social dynamic behaviors of users are first analyzed. The proposed TASC method is then compared with state-of-the-art clustering methods such as StreamKmeans and incremental k-clique; results indicate that TASC can detect communities more efficiently and effectively. Copyright © 2014 Elsevier Ltd. All rights reserved.
Conversion of Natively Unstructured α-Synuclein to Its α-Helical Conformation Significantly Attenuates Production of Reactive Oxygen Species

PubMed Central

Zhou, Binbin; Hao, Yuanqiang; Wang, Chengshan; Li, Ding; Liu, You-Nian; Zhou, Feimeng

2012-01-01

The intracellular α-synuclein (α-syn) protein, whose conformational change and aggregation have been closely linked to the pathology of Parkingson’s disease (PD), is highly populated at the presynaptic termini and remains there in the α-helical conformation. In this study, circular dichroism confirmed that natively unstructured α-syn in aqueous solution was transformed to its α-helical conformation upon addition of trifluoroethanol (TFE). Electrochemical and UV–visible spectroscopic experiments reveal that both Cu(I) and Cu(II) are stabilized, with the former being stabilized by about two orders of magnitude. Compared to unstructured α-syn (Binolfi et al., J. Am. Chem. Soc. 133 (2011) 194–196), α-helical α-syn stabilizes Cu(I) by more than three orders of magnitude. Through the measurements of H2O2 and hydroxyl radicals (OH•) in solutions containing different forms of Cu(II) (free and complexed by unstructured or α-helical α-syn), we demonstrate that the significantly enhanced Cu(I) binding affinity helps inhibit the production of highly toxic reactive oxygen species, especially the hydroxyl radicals. Our study provides strong evidence that, as a possible means to prevent neuronal cell damage, conversion of the natively unstructured α-syn to its α-helical conformation in vivo could significantly attenuate the copper-modulated ROS production. PMID:23123341
A multidimensional unified gas-kinetic scheme for radiative transfer equations on unstructured mesh

NASA Astrophysics Data System (ADS)

Sun, Wenjun; Jiang, Song; Xu, Kun

2017-12-01

In order to extend the unified gas kinetic scheme (UGKS) to solve radiative transfer equations in a complex geometry, a multidimensional asymptotic preserving implicit method on unstructured mesh is constructed in this paper. With an implicit formulation, the CFL condition for the determination of the time step in UGKS can be much relaxed, and a large time step is used in simulations. Differently from previous direction-by-direction UGKS on orthogonal structured mesh, on unstructured mesh the interface flux transport takes into account multi-dimensional effect, where gradients of radiation intensity and material temperature in both normal and tangential directions of a cell interface are included in the flux evaluation. The multiple scale nature makes the UGKS be able to capture the solutions in both optically thin and thick regions seamlessly. In the optically thick region the condition of cell size being less than photon's mean free path is fully removed, and the UGKS recovers a solver for diffusion equation in such a limit on unstructured mesh. For a distorted quadrilateral mesh, the UGKS goes to a nine-point scheme for the diffusion equation, and it naturally reduces to the standard five-point scheme for a orthogonal quadrilateral mesh. Numerical computations covering a wide range of transport regimes on unstructured and distorted quadrilateral meshes will be presented to validate the current approach.
Out-of-Core Streamline Visualization on Large Unstructured Meshes

NASA Technical Reports Server (NTRS)

Ueng, Shyh-Kuang; Sikorski, K.; Ma, Kwan-Liu

1997-01-01

It's advantageous for computational scientists to have the capability to perform interactive visualization on their desktop workstations. For data on large unstructured meshes, this capability is not generally available. In particular, particle tracing on unstructured grids can result in a high percentage of non-contiguous memory accesses and therefore may perform very poorly with virtual memory paging schemes. The alternative of visualizing a lower resolution of the data degrades the original high-resolution calculations. This paper presents an out-of-core approach for interactive streamline construction on large unstructured tetrahedral meshes containing millions of elements. The out-of-core algorithm uses an octree to partition and restructure the raw data into subsets stored into disk files for fast data retrieval. A memory management policy tailored to the streamline calculations is used such that during the streamline construction only a very small amount of data are brought into the main memory on demand. By carefully scheduling computation and data fetching, the overhead of reading data from the disk is significantly reduced and good memory performance results. This out-of-core algorithm makes possible interactive streamline visualization of large unstructured-grid data sets on a single mid-range workstation with relatively low main-memory capacity: 5-20 megabytes. Our test results also show that this approach is much more efficient than relying on virtual memory and operating system's paging algorithms.

JIGSAW-GEO (1.0): Locally Orthogonal Staggered Unstructured Grid Generation for General Circulation Modelling on the Sphere

NASA Technical Reports Server (NTRS)

Engwirda, Darren

2017-01-01

An algorithm for the generation of non-uniform, locally orthogonal staggered unstructured spheroidal grids is described. This technique is designed to generate very high-quality staggered VoronoiDelaunay meshes appropriate for general circulation modelling on the sphere, including applications to atmospheric simulation, ocean-modelling and numerical weather prediction. Using a recently developed Frontal-Delaunay refinement technique, a method for the construction of high-quality unstructured spheroidal Delaunay triangulations is introduced. A locally orthogonal polygonal grid, derived from the associated Voronoi diagram, is computed as the staggered dual. It is shown that use of the Frontal-Delaunay refinement technique allows for the generation of very high-quality unstructured triangulations, satisfying a priori bounds on element size and shape. Grid quality is further improved through the application of hill-climbing-type optimisation techniques. Overall, the algorithm is shown to produce grids with very high element quality and smooth grading characteristics, while imposing relatively low computational expense. A selection of uniform and non-uniform spheroidal grids appropriate for high-resolution, multi-scale general circulation modelling are presented. These grids are shown to satisfy the geometric constraints associated with contemporary unstructured C-grid-type finite-volume models, including the Model for Prediction Across Scales (MPAS-O). The use of user-defined mesh-spacing functions to generate smoothly graded, non-uniform grids for multi-resolution-type studies is discussed in detail.
JIGSAW-GEO (1.0): locally orthogonal staggered unstructured grid generation for general circulation modelling on the sphere

NASA Astrophysics Data System (ADS)

Engwirda, Darren

2017-06-01

An algorithm for the generation of non-uniform, locally orthogonal staggered unstructured spheroidal grids is described. This technique is designed to generate very high-quality staggered Voronoi-Delaunay meshes appropriate for general circulation modelling on the sphere, including applications to atmospheric simulation, ocean-modelling and numerical weather prediction. Using a recently developed Frontal-Delaunay refinement technique, a method for the construction of high-quality unstructured spheroidal Delaunay triangulations is introduced. A locally orthogonal polygonal grid, derived from the associated Voronoi diagram, is computed as the staggered dual. It is shown that use of the Frontal-Delaunay refinement technique allows for the generation of very high-quality unstructured triangulations, satisfying a priori bounds on element size and shape. Grid quality is further improved through the application of hill-climbing-type optimisation techniques. Overall, the algorithm is shown to produce grids with very high element quality and smooth grading characteristics, while imposing relatively low computational expense. A selection of uniform and non-uniform spheroidal grids appropriate for high-resolution, multi-scale general circulation modelling are presented. These grids are shown to satisfy the geometric constraints associated with contemporary unstructured C-grid-type finite-volume models, including the Model for Prediction Across Scales (MPAS-O). The use of user-defined mesh-spacing functions to generate smoothly graded, non-uniform grids for multi-resolution-type studies is discussed in detail.
Unstructured mesh adaptivity for urban flooding modelling

NASA Astrophysics Data System (ADS)

Hu, R.; Fang, F.; Salinas, P.; Pain, C. C.

2018-05-01

Over the past few decades, urban floods have been gaining more attention due to their increase in frequency. To provide reliable flooding predictions in urban areas, various numerical models have been developed to perform high-resolution flood simulations. However, the use of high-resolution meshes across the whole computational domain causes a high computational burden. In this paper, a 2D control-volume and finite-element flood model using adaptive unstructured mesh technology has been developed. This adaptive unstructured mesh technique enables meshes to be adapted optimally in time and space in response to the evolving flow features, thus providing sufficient mesh resolution where and when it is required. It has the advantage of capturing the details of local flows and wetting and drying front while reducing the computational cost. Complex topographic features are represented accurately during the flooding process. For example, the high-resolution meshes around the buildings and steep regions are placed when the flooding water reaches these regions. In this work a flooding event that happened in 2002 in Glasgow, Scotland, United Kingdom has been simulated to demonstrate the capability of the adaptive unstructured mesh flooding model. The simulations have been performed using both fixed and adaptive unstructured meshes, and then results have been compared with those published 2D and 3D results. The presented method shows that the 2D adaptive mesh model provides accurate results while having a low computational cost.
Floating shock fitting via Lagrangian adaptive meshes

NASA Technical Reports Server (NTRS)

Vanrosendale, John

1995-01-01

In recent work we have formulated a new approach to compressible flow simulation, combining the advantages of shock-fitting and shock-capturing. Using a cell-centered on Roe scheme discretization on unstructured meshes, we warp the mesh while marching to steady state, so that mesh edges align with shocks and other discontinuities. This new algorithm, the Shock-fitting Lagrangian Adaptive Method (SLAM), is, in effect, a reliable shock-capturing algorithm which yields shock-fitted accuracy at convergence.
Whole-annulus aeroelasticity analysis of a 17-bladerow WRF compressor using an unstructured Navier Stokes solver

NASA Astrophysics Data System (ADS)

Wu, X.; Vahdati, M.; Sayma, A.; Imregun, M.

2005-03-01

This paper describes a large-scale aeroelasticity computation for an aero-engine core compressor. The computational domain includes all 17 bladerows, resulting in a mesh with over 68 million points. The Favre-averaged Navier Stokes equations are used to represent the flow in a non-linear time-accurate fashion on unstructured meshes of mixed elements. The structural model of the first two rotor bladerows is based on a standard finite element representation. The fluid mesh is moved at each time step according to the structural motion so that changes in blade aerodynamic damping and flow unsteadiness can be accommodated automatically. An efficient domain decomposition technique, where special care was taken to balance the memory requirement across processors, was developed as part of the work. The calculation was conducted in parallel mode on 128 CPUs of an SGI Origin 3000. Ten vibration cycles were obtained using over 2.2 CPU years, though the elapsed time was a week only. Steady-state flow measurements and predictions were found to be in good agreement. A comparison of the averaged unsteady flow and the steady-state flow revealed some discrepancies. It was concluded that, in due course, the methodology would be adopted by industry to perform routine numerical simulations of the unsteady flow through entire compressor assemblies with vibrating blades not only to minimise engine and rig tests but also to improve performance predictions.
An unstructured mathematical model for growth of Pleurotus ostreatus on lignocellulosic material in solid-state fermentation systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarikaya, A.; Ladisch, M.R.

1997-01-01

Inedible plant material, generated in a Controlled Ecological Life Support System (CELSS), should be recycled preferably by bioregenerative methods that utilize enzymes or micro-organisms. This material consists of hemicellulose, cellulose, and lignin with the lignin fraction representing a recalcitrant component that is not readily treated by enzymatic methods. Consequently, the white-rot fungus, Pleurotus ostreatus, is attractive since it effectively degrades lignin and produces edible mushrooms. This work describes an unstructured model for the growth of P. ostreatus in a solid-state fermentation system using lignocellulosic plant materials from Brassica napus (rapeseed) as a substrate at three different particle sizes. A logisticmore » function model based on area was found to fit the surface growth of the mycelium on the solid substrate with respect to time, whereas a model based on diameter, alone, did not fit the data as well. The difference between the two measures of growth was also evident for mycelial growth in a bioreactor designed to facilitate a slow flowrate of air through the 1.5 cm thick mat of lignocellulosic biomass particles. The result is consistent with the concept of competition of the mycelium for the substrate that surrounds it, rather than just substrate that is immediately available to single cells. This approach provides a quantitative measure of P. ostreatus growth on lignocellulosic biomass in a solid-state fermentation system. The experimental data show that the best growth is obtained for the largest particles (1 cm) of the lignocellulosic substrate. 13 refs., 6 figs., 2 tabs.« less
Unsupervised Ontology Generation from Unstructured Text. CRESST Report 827

ERIC Educational Resources Information Center

Mousavi, Hamid; Kerr, Deirdre; Iseli, Markus R.

2013-01-01

Ontologies are a vital component of most knowledge acquisition systems, and recently there has been a huge demand for generating ontologies automatically since manual or supervised techniques are not scalable. In this paper, we introduce "OntoMiner", a rule-based, iterative method to extract and populate ontologies from unstructured or…
Marathon Group Therapy with Female Narcotic Addicts.

ERIC Educational Resources Information Center

Kilmann, Peter R.

This study evaluated the impact of structured and unstructured marathon therapy on institutionalized female narcotic addicts. Subjects were randomly assigned to one of five groups: two structured therapy groups, two unstructured therapy groups, and a no-treatment control group. The Personal Orientation Inventory, the Adjective Check List, and a…
Imaging diagnosis--pulmonary metastases in New World camelids.

PubMed

Gall, David A; Zekas, Lisa J; Van Metre, David; Holt, Timothy

2006-01-01

The radiographic appearance of pulmonary metastatic disease from carcinoma is described in a llama and an alpaca. In one, a diffuse miliary pattern was seen. In the other, a more atypical unstructured interstitial pattern was recognized. Metastatic pulmonary neoplasia in camelids may assume a generalized miliary or unstructured pattern.
Folding of the RNA Recognition Motif (RRM) Domains of the Amyotrophic Lateral Sclerosis (ALS)-linked Protein TDP-43 Reveals an Intermediate State*

PubMed Central

Mackness, Brian C.; Tran, Meme T.; McClain, Shannan P.; Matthews, C. Robert; Zitzewitz, Jill A.

2014-01-01

Pathological alteration of TDP-43 (TAR DNA-binding protein-43), a protein involved in various RNA-mediated processes, is a hallmark feature of the neurodegenerative diseases amyotrophic lateral sclerosis and frontotemporal lobar degeneration. Fragments of TDP-43, composed of the second RNA recognition motif (RRM2) and the disordered C terminus, have been observed in cytoplasmic inclusions in sporadic amyotrophic lateral sclerosis cases, suggesting that conformational changes involving RRM2 together with the disordered C terminus play a role in aggregation and toxicity. The biophysical data collected by CD and fluorescence spectroscopies reveal a three-state equilibrium unfolding model for RRM2, with a partially folded intermediate state that is not observed in RRM1. Strikingly, a portion of RRM2 beginning at position 208, which mimics a cleavage site observed in patient tissues, increases the population of this intermediate state. Mutually stabilizing interactions between the domains in the tethered RRM1 and RRM2 construct reduce the population of the intermediate state and enhance DNA/RNA binding. Despite the high sequence homology of the two domains, a network of large hydrophobic residues in RRM2 provides a possible explanation for the increased stability of RRM2 compared with RRM1. The cluster analysis suggests that the intermediate state may play a functional role by enhancing access to the nuclear export signal contained within its sequence. The intermediate state may also serve as a molecular hazard linking productive folding and function with pathological misfolding and aggregation that may contribute to disease. PMID:24497641
Progress Toward Overset-Grid Moving Body Capability for USM3D Unstructured Flow Solver

NASA Technical Reports Server (NTRS)

Pandyna, Mohagna J.; Frink, Neal T.; Noack, Ralph W.

2005-01-01

A static and dynamic Chimera overset-grid capability is added to an established NASA tetrahedral unstructured parallel Navier-Stokes flow solver, USM3D. Modifications to the solver primarily consist of a few strategic calls to the Donor interpolation Receptor Transaction library (DiRTlib) to facilitate communication of solution information between various grids. The assembly of multiple overlapping grids into a single-zone composite grid is performed by the Structured, Unstructured and Generalized Grid AssembleR (SUGGAR) code. Several test cases are presented to verify the implementation, assess overset-grid solution accuracy and convergence relative to single-grid solutions, and demonstrate the prescribed relative grid motion capability.
Cosmological Particle Data Compression in Practice

NASA Astrophysics Data System (ADS)

Zeyen, M.; Ahrens, J.; Hagen, H.; Heitmann, K.; Habib, S.

2017-12-01

In cosmological simulations trillions of particles are handled and several terabytes of unstructured particle data are generated in each time step. Transferring this data directly from memory to disk in an uncompressed way results in a massive load on I/O and storage systems. Hence, one goal of domain scientists is to compress the data before storing it to disk while minimizing the loss of information. To prevent reading back uncompressed data from disk, this can be done in an in-situ process. Since the simulation continuously generates data, the available time for the compression of one time step is limited. Therefore, the evaluation of compression techniques has shifted from only focusing on compression rates to include run-times and scalability.In recent years several compression techniques for cosmological data have become available. These techniques can be either lossy or lossless, depending on the technique. For both cases, this study aims to evaluate and compare the state of the art compression techniques for unstructured particle data. This study focuses on the techniques available in the Blosc framework with its multi-threading support, the XZ Utils toolkit with the LZMA algorithm that achieves high compression rates, and the widespread FPZIP and ZFP methods for lossy compressions.For the investigated compression techniques, quantitative performance indicators such as compression rates, run-time/throughput, and reconstruction errors are measured. Based on these factors, this study offers a comprehensive analysis of the individual techniques and discusses their applicability for in-situ compression. In addition, domain specific measures are evaluated on the reconstructed data sets, and the relative error rates and statistical properties are analyzed and compared. Based on this study future challenges and directions in the compression of unstructured cosmological particle data were identified.
Smart Extraction and Analysis System for Clinical Research.

PubMed

Afzal, Muhammad; Hussain, Maqbool; Khan, Wajahat Ali; Ali, Taqdir; Jamshed, Arif; Lee, Sungyoung

2017-05-01

With the increasing use of electronic health records (EHRs), there is a growing need to expand the utilization of EHR data to support clinical research. The key challenge in achieving this goal is the unavailability of smart systems and methods to overcome the issue of data preparation, structuring, and sharing for smooth clinical research. We developed a robust analysis system called the smart extraction and analysis system (SEAS) that consists of two subsystems: (1) the information extraction system (IES), for extracting information from clinical documents, and (2) the survival analysis system (SAS), for a descriptive and predictive analysis to compile the survival statistics and predict the future chance of survivability. The IES subsystem is based on a novel permutation-based pattern recognition method that extracts information from unstructured clinical documents. Similarly, the SAS subsystem is based on a classification and regression tree (CART)-based prediction model for survival analysis. SEAS is evaluated and validated on a real-world case study of head and neck cancer. The overall information extraction accuracy of the system for semistructured text is recorded at 99%, while that for unstructured text is 97%. Furthermore, the automated, unstructured information extraction has reduced the average time spent on manual data entry by 75%, without compromising the accuracy of the system. Moreover, around 88% of patients are found in a terminal or dead state for the highest clinical stage of disease (level IV). Similarly, there is an ∼36% probability of a patient being alive if at least one of the lifestyle risk factors was positive. We presented our work on the development of SEAS to replace costly and time-consuming manual methods with smart automatic extraction of information and survival prediction methods. SEAS has reduced the time and energy of human resources spent unnecessarily on manual tasks.
LSPRAY: Lagrangian Spray Solver for Applications With Parallel Computing and Unstructured Gas-Phase Flow Solvers

NASA Technical Reports Server (NTRS)

Raju, Manthena S.

1998-01-01

Sprays occur in a wide variety of industrial and power applications and in the processing of materials. A liquid spray is a phase flow with a gas as the continuous phase and a liquid as the dispersed phase (in the form of droplets or ligaments). Interactions between the two phases, which are coupled through exchanges of mass, momentum, and energy, can occur in different ways at different times and locations involving various thermal, mass, and fluid dynamic factors. An understanding of the flow, combustion, and thermal properties of a rapidly vaporizing spray requires careful modeling of the rate-controlling processes associated with the spray's turbulent transport, mixing, chemical kinetics, evaporation, and spreading rates, as well as other phenomena. In an attempt to advance the state-of-the-art in multidimensional numerical methods, we at the NASA Lewis Research Center extended our previous work on sprays to unstructured grids and parallel computing. LSPRAY, which was developed by M.S. Raju of Nyma, Inc., is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and/or Monte Carlo probability density function (PDF) solver. The LSPRAY solver accommodates the use of an unstructured mesh with mixed triangular, quadrilateral, and/or tetrahedral elements in the gas-phase solvers. It is used specifically for fuel sprays within gas turbine combustors, but it has many other uses. The spray model used in LSPRAY provided favorable results when applied to stratified-charge rotary combustion (Wankel) engines and several other confined and unconfined spray flames. The source code will be available with the National Combustion Code (NCC) as a complete package.
36 CFR § 1236.24 - What are the additional requirements for managing unstructured electronic records?

Code of Federal Regulations, 2013 CFR

2013-07-01

... requirements for managing unstructured electronic records? Â§ 1236.24 Section Â§ 1236.24 Parks, Forests, and Public Property NATIONAL ARCHIVES AND RECORDS ADMINISTRATION RECORDS MANAGEMENT ELECTRONIC RECORDS MANAGEMENT Additional Requirements for Electronic Records § 1236.24 What are the additional requirements for...
Teaching Social Media Analytics: An Assessment Based on Natural Disaster Postings

ERIC Educational Resources Information Center

Goh, Tiong T.; Sun, Pei-Chen

2015-01-01

Unstructured data in social media is as part of the "big data" spectrum. Unstructured data in Social media can provide useful insights into social phenomena and citizen opinions, both of which are critical to government policy and businesses decisions. Teachers of business intelligence and analytics commonly use quantitative data from…
Numerical aspects and implementation of a two-layer zonal wall model for LES of compressible turbulent flows on unstructured meshes

NASA Astrophysics Data System (ADS)

Park, George Ilhwan; Moin, Parviz

2016-01-01

This paper focuses on numerical and practical aspects associated with a parallel implementation of a two-layer zonal wall model for large-eddy simulation (LES) of compressible wall-bounded turbulent flows on unstructured meshes. A zonal wall model based on the solution of unsteady three-dimensional Reynolds-averaged Navier-Stokes (RANS) equations on a separate near-wall grid is implemented in an unstructured, cell-centered finite-volume LES solver. The main challenge in its implementation is to couple two parallel, unstructured flow solvers for efficient boundary data communication and simultaneous time integrations. A coupling strategy with good load balancing and low processors underutilization is identified. Face mapping and interpolation procedures at the coupling interface are explained in detail. The method of manufactured solution is used for verifying the correct implementation of solver coupling, and parallel performance of the combined wall-modeled LES (WMLES) solver is investigated. The method has successfully been applied to several attached and separated flows, including a transitional flow over a flat plate and a separated flow over an airfoil at an angle of attack.
A solution-adaptive hybrid-grid method for the unsteady analysis of turbomachinery

NASA Technical Reports Server (NTRS)

Mathur, Sanjay R.; Madavan, Nateri K.; Rajagopalan, R. G.

1993-01-01

A solution-adaptive method for the time-accurate analysis of two-dimensional flows in turbomachinery is described. The method employs a hybrid structured-unstructured zonal grid topology in conjunction with appropriate modeling equations and solution techniques in each zone. The viscous flow region in the immediate vicinity of the airfoils is resolved on structured O-type grids while the rest of the domain is discretized using an unstructured mesh of triangular cells. Implicit, third-order accurate, upwind solutions of the Navier-Stokes equations are obtained in the inner regions. In the outer regions, the Euler equations are solved using an explicit upwind scheme that incorporates a second-order reconstruction procedure. An efficient and robust grid adaptation strategy, including both grid refinement and coarsening capabilities, is developed for the unstructured grid regions. Grid adaptation is also employed to facilitate information transfer at the interfaces between unstructured grids in relative motion. Results for grid adaptation to various features pertinent to turbomachinery flows are presented. Good comparisons between the present results and experimental measurements and earlier structured-grid results are obtained.
Investigation of advancing front method for generating unstructured grid

NASA Technical Reports Server (NTRS)

Thomas, A. M.; Tiwari, S. N.

1992-01-01

The advancing front technique is used to generate an unstructured grid about simple aerodynamic geometries. Unstructured grids are generated using VGRID2D and VGRID3D software. Specific problems considered are a NACA 0012 airfoil, a bi-plane consisting of two NACA 0012 airfoil, a four element airfoil in its landing configuration, and an ONERA M6 wing. Inviscid time dependent solutions are computed on these geometries using USM3D and the results are compared with standard test results obtained by other investigators. A grid convergence study is conducted for the NACA 0012 airfoil and compared with a structured grid. A structured grid is generated using GRIDGEN software and inviscid solutions computed using CFL3D flow solver. The results obtained by unstructured grid for NACA 0012 airfoil showed an asymmetric distribution of flow quantities, and a fine distribution of grid was required to remove this asymmetry. On the other hand, the structured grid predicted a very symmetric distribution, but when the total number of points were compared to obtain the same results it was seen that structured grid required more grid points.
Incorporating Unstructured Socializing Into the Study of Secondary Exposure to Community Violence: Etiological and Empirical Implications.

PubMed

Zimmerman, Gregory M; Messner, Steven F; Rees, Carter

2014-07-01

Secondary exposure to community violence, defined as witnessing or hearing violence in the community, has the potential to profoundly impact long-term development, health, happiness, and security. While research has explored pathways to community violence exposure at the individual, family, and neighborhood levels, prior work has largely neglected situational factors conducive to secondary violence exposure. The present study evaluates "unstructured socializing with peers in the absence of authority figures" as a situational process that has implications for secondary exposure to violence. Results indicate that a measure of unstructured socializing was significantly associated with exposure to violence, net of an array of theoretically relevant covariates of violence exposure. Moreover, the relationships between exposure to violence and three of the most well-established correlates of violence exposure in the literature-age, male, and prior violence-were mediated to varying degrees by unstructured socializing. The results suggest a more nuanced approach to the study of secondary violence exposure that expands the focus of attention beyond individual and neighborhood background factors to include situational opportunities presented by patterns of everyday activities. © The Author(s) 2013.

Modeling and simulation of xylitol production in bioreactor by Debaryomyces nepalensis NCYC 3413 using unstructured and artificial neural network models.

PubMed

Pappu, J Sharon Mano; Gummadi, Sathyanarayana N

2016-11-01

This study examines the use of unstructured kinetic model and artificial neural networks as predictive tools for xylitol production by Debaryomyces nepalensis NCYC 3413 in bioreactor. An unstructured kinetic model was proposed in order to assess the influence of pH (4, 5 and 6), temperature (25°C, 30°C and 35°C) and volumetric oxygen transfer coefficient kLa (0.14h(-1), 0.28h(-1) and 0.56h(-1)) on growth and xylitol production. A feed-forward back-propagation artificial neural network (ANN) has been developed to investigate the effect of process condition on xylitol production. ANN configuration of 6-10-3 layers was selected and trained with 339 experimental data points from bioreactor studies. Results showed that simulation and prediction accuracy of ANN was apparently higher when compared to unstructured mechanistic model under varying operational conditions. ANN was found to be an efficient data-driven tool to predict the optimal harvest time in xylitol production. Copyright © 2016 Elsevier Ltd. All rights reserved.
Unfolding mechanism of thrombin-binding aptamer revealed by molecular dynamics simulation and Markov State Model

NASA Astrophysics Data System (ADS)

Zeng, Xiaojun; Zhang, Liyun; Xiao, Xiuchan; Jiang, Yuanyuan; Guo, Yanzhi; Yu, Xinyan; Pu, Xuemei; Li, Menglong

2016-04-01

Thrombin-binding aptamer (TBA) with the sequence 5‧GGTTGGTGTGGTTGG3‧ could fold into G-quadruplex, which correlates with functionally important genomic regionsis. However, unfolding mechanism involved in the structural stability of G-quadruplex has not been satisfactorily elucidated on experiments so far. Herein, we studied the unfolding pathway of TBA by a combination of molecular dynamics simulation (MD) and Markov State Model (MSM). Our results revealed that the unfolding of TBA is not a simple two-state process but proceeds along multiple pathways with multistate intermediates. One high flux confirms some observations from NMR experiment. Another high flux exhibits a different and simpler unfolding pathway with less intermediates. Two important intermediate states were identified. One is similar to the G-triplex reported in the folding of G-quadruplex, but lack of H-bonding between guanines in the upper plane. More importantly, another intermediate state acting as a connector to link the folding region and the unfolding one, was the first time identified, which exhibits higher population and stability than the G-triplex-like intermediate. These results will provide valuable information for extending our understanding the folding landscape of G-quadruplex formation.
Lifetime enhancement for multiphoton absorption in intermediate band solar cells

NASA Astrophysics Data System (ADS)

Bezerra, Anibal T.; Studart, Nelson

2017-08-01

A semiconductor structure consisting of two coupled quantum wells embedded into the intrinsic region of a p-i-n junction is proposed as an intermediate band solar cell with a photon ratchet state, which would lead to increasing the cell efficiency. The conduction subband of the right-hand side quantum well works as the intermediated band, whereas the excited conduction subband of the left-hand side quantum well operates as the ratchet state. The photoelectrons in the intermediate band are scattered through the thin wells barrier and accumulated into the ratchet subband. A rate equation model for describing the charge transport properties is presented. The efficiency of the current generation is analyzed by studying the occupation of the wells subbands, taking into account the charge dynamic behavior provided by the electrical contacts connected to the cell. The current generation efficiency depends essentially from the relations between the generation, recombination rates and the scattering rate to the ratchet state. The inclusion of the ratchet states led to both an increase and a decrease in the cell current depending on the transition rates. This suggests that the coupling between the intermediate band and the ratchet state is a key point in developing an efficient solar cell.
An arbitrary high-order Discontinuous Galerkin method for elastic waves on unstructured meshes - III. Viscoelastic attenuation

NASA Astrophysics Data System (ADS)

Käser, Martin; Dumbser, Michael; de la Puente, Josep; Igel, Heiner

2007-01-01

We present a new numerical method to solve the heterogeneous anelastic, seismic wave equations with arbitrary high order accuracy in space and time on 3-D unstructured tetrahedral meshes. Using the velocity-stress formulation provides a linear hyperbolic system of equations with source terms that is completed by additional equations for the anelastic functions including the strain history of the material. These additional equations result from the rheological model of the generalized Maxwell body and permit the incorporation of realistic attenuation properties of viscoelastic material accounting for the behaviour of elastic solids and viscous fluids. The proposed method combines the Discontinuous Galerkin (DG) finite element (FE) method with the ADER approach using Arbitrary high order DERivatives for flux calculations. The DG approach, in contrast to classical FE methods, uses a piecewise polynomial approximation of the numerical solution which allows for discontinuities at element interfaces. Therefore, the well-established theory of numerical fluxes across element interfaces obtained by the solution of Riemann problems can be applied as in the finite volume framework. The main idea of the ADER time integration approach is a Taylor expansion in time in which all time derivatives are replaced by space derivatives using the so-called Cauchy-Kovalewski procedure which makes extensive use of the governing PDE. Due to the ADER time integration technique the same approximation order in space and time is achieved automatically and the method is a one-step scheme advancing the solution for one time step without intermediate stages. To this end, we introduce a new unrolled recursive algorithm for efficiently computing the Cauchy-Kovalewski procedure by making use of the sparsity of the system matrices. The numerical convergence analysis demonstrates that the new schemes provide very high order accuracy even on unstructured tetrahedral meshes while computational cost and storage space for a desired accuracy can be reduced when applying higher degree approximation polynomials. In addition, we investigate the increase in computing time, when the number of relaxation mechanisms due to the generalized Maxwell body are increased. An application to a well-acknowledged test case and comparisons with analytic and reference solutions, obtained by different well-established numerical methods, confirm the performance of the proposed method. Therefore, the development of the highly accurate ADER-DG approach for tetrahedral meshes including viscoelastic material provides a novel, flexible and efficient numerical technique to approach 3-D wave propagation problems including realistic attenuation and complex geometry.
Oligomerisation of Synaptobrevin-2 Studied by Native Mass Spectrometry and Chemical Cross-Linking

NASA Astrophysics Data System (ADS)

Wittig, Sabine; Haupt, Caroline; Hoffmann, Waldemar; Kostmann, Susann; Pagel, Kevin; Schmidt, Carla

2018-06-01

Synaptobrevin-2 is a key player in signal transmission in neurons. It forms, together with SNAP25 and Syntaxin-1A, the neuronal soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) complex and mediates exocytosis of synaptic vesicles with the pre-synaptic membrane. While Synaptobrevin-2 is part of a four-helix bundle in this SNARE complex, it is natively unstructured in the absence of lipids or other SNARE proteins. Partially folded segments, presumably SNARE complex formation intermediates, as well as formation of Synaptobrevin-2 dimers and oligomers, were identified in previous studies. Here, we employ three Synaptobrevin-2 variants—the full-length protein Syb(1-116), the soluble, cytosolic variant Syb(1-96) as well as a shorter version Syb(49-96) containing structured segments but omitting a trigger site for SNARE complex formation—to study oligomerisation in the absence of interaction partners or when incorporated into the lipid bilayer of liposomes. Combining native mass spectrometry with chemical cross-linking, we find that the truncated versions show increased oligomerisation. Our findings from both techniques agree well and confirm the presence of oligomers in solution while membrane-bound Synaptobrevin-2 is mostly monomeric. Using ion mobility mass spectrometry, we could further show that lower charge states of Syb(49-96) oligomers, which most likely represent solution structures, follow an isotropic growth curve suggesting that they are intrinsically disordered. From a technical point of view, we show that the combination of native ion mobility mass spectrometry with chemical cross-linking is well-suited for the analysis of protein homo-oligomers. [Figure not available: see fulltext.
Determination of an ensemble of structures representing the intermediate state of the bacterial immunity protein Im7.

PubMed

Gsponer, Joerg; Hopearuoho, Harri; Whittaker, Sara B-M; Spence, Graham R; Moore, Geoffrey R; Paci, Emanuele; Radford, Sheena E; Vendruscolo, Michele

2006-01-03

We present a detailed structural characterization of the intermediate state populated during the folding and unfolding of the bacterial immunity protein Im7. We achieve this result by incorporating a variety of experimental data available for this species in molecular dynamics simulations. First, we define the structure of the exchange-competent intermediate state of Im7 by using equilibrium hydrogen-exchange protection factors. Second, we use this ensemble to predict Phi-values and compare the results with the experimentally determined Phi-values of the kinetic refolding intermediate. Third, we predict chemical-shift measurements and compare them with the measured chemical shifts of a mutational variant of Im7 for which the kinetic folding intermediate is the most stable state populated at equilibrium. Remarkably, we found that the properties of the latter two species are predicted with high accuracy from the exchange-competent intermediate that we determined, suggesting that these three states are characterized by a similar architecture in which helices I, II, and IV are aligned in a native-like, but reorganized, manner. Furthermore, the structural ensemble that we obtained enabled us to rationalize the results of tryptophan fluorescence experiments in the WT protein and a series of mutational variants. The results show that the integration of diverse sets of experimental data at relatively low structural resolution is a powerful approach that can provide insights into the structural organization of this conformationally heterogeneous three-helix intermediate with unprecedented detail and highlight the importance of both native and non-native interactions in stabilizing its structure.
Bidirectional RNN for Medical Event Detection in Electronic Health Records.

PubMed

Jagannatha, Abhyuday N; Yu, Hong

2016-06-01

Sequence labeling for extraction of medical events and their attributes from unstructured text in Electronic Health Record (EHR) notes is a key step towards semantic understanding of EHRs. It has important applications in health informatics including pharmacovigilance and drug surveillance. The state of the art supervised machine learning models in this domain are based on Conditional Random Fields (CRFs) with features calculated from fixed context windows. In this application, we explored recurrent neural network frameworks and show that they significantly out-performed the CRF models.
Primary teachers' classroom practices and their perceptions of children's attention problems.

PubMed

Eddowes, E A; Aldridge, J; Culpepper, S

1994-10-01

15 teachers of Kindergarten through Grade 2 in two schools from a rural southeastern United States community completed the Philosophy of Teaching Scale and indicated on the Child Behavior Checklist their perceptions of 309 children in their classrooms who might show problems of attention. A difference was found between teachers of structured and unstructured orientations in the number of children they reported to be hyperactive. The former group perceived significantly more children in their classroom to be hyperactive.
Multigrid solution strategies for adaptive meshing problems

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.

1995-01-01

This paper discusses the issues which arise when combining multigrid strategies with adaptive meshing techniques for solving steady-state problems on unstructured meshes. A basic strategy is described, and demonstrated by solving several inviscid and viscous flow cases. Potential inefficiencies in this basic strategy are exposed, and various alternate approaches are discussed, some of which are demonstrated with an example. Although each particular approach exhibits certain advantages, all methods have particular drawbacks, and the formulation of a completely optimal strategy is considered to be an open problem.
An Investigation of the Influence of Waves on Sediment Processes in Skagit Bay

DTIC Science & Technology

2011-09-30

source term parameterizations common to most surface wave models, including wave generation by wind , energy dissipation from whitecapping, and...I. Total energy and peak frequency. Coastal Engineering (29), 47-78. Zijlema, M. Computation of wind -wave spectra in coastal waters with SWAN on unstructured grids Coastal Engineering, 2010, 57, 267-277 ...supply and wind on tidal flat sediment transport. It will be used to evaluate the capabilities of state-of-the-art open source sediment models and to
Development of an unstructured solution adaptive method for the quasi-three-dimensional Euler and Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Jiang, Yi-Tsann

1993-01-01

A general solution adaptive scheme-based on a remeshing technique is developed for solving the two-dimensional and quasi-three-dimensional Euler and Favre-averaged Navier-Stokes equations. The numerical scheme is formulated on an unstructured triangular mesh utilizing an edge-based pointer system which defines the edge connectivity of the mesh structure. Jameson's four-stage hybrid Runge-Kutta scheme is used to march the solution in time. The convergence rate is enhanced through the use of local time stepping and implicit residual averaging. As the solution evolves, the mesh is regenerated adaptively using flow field information. Mesh adaptation parameters are evaluated such that an estimated local numerical error is equally distributed over the whole domain. For inviscid flows, the present approach generates a complete unstructured triangular mesh using the advancing front method. For turbulent flows, the approach combines a local highly stretched structured triangular mesh in the boundary layer region with an unstructured mesh in the remaining regions to efficiently resolve the important flow features. One-equation and two-equation turbulence models are incorporated into the present unstructured approach. Results are presented for a wide range of flow problems including two-dimensional multi-element airfoils, two-dimensional cascades, and quasi-three-dimensional cascades. This approach is shown to gain flow resolution in the refined regions while achieving a great reduction in the computational effort and storage requirements since solution points are not wasted in regions where they are not required.
Indoor and Outdoor Context-Specific Contributions to Early Adolescent Moderate to Vigorous Physical Activity as Measured by Combined Diary, Accelerometer, and GPS.

PubMed

Pearce, Matthew; Saunders, David H; Allison, Peter; Turner, Anthony P

2018-01-01

The distribution of adolescent moderate to vigorous physical activity (MVPA) across multiple contexts is unclear. This study examined indoor and outdoor leisure time in terms of being structured or unstructured and explored relationships with total daily MVPA. Between September 2012 and January 2014, 70 participants (aged 11-13 y) from 4 schools in Edinburgh wore an accelerometer and global positioning system receiver over 7 days, reporting structured physical activity using a diary. Time spent and MVPA were summarized according to indoor/outdoor location and whether activity was structured/unstructured. Independent associations between context-specific time spent and total daily MVPA were examined using a multivariate linear regression model. Very little time or MVPA was recorded in structured contexts. Unstructured outdoor leisure time was associated with an increase in total daily MVPA almost twice that of unstructured indoor leisure time [b value (95% confidence interval), 8.45 (1.71 to 14.48) vs 4.38 (0.20 to 8.22) minute increase per hour spent]. The association was stronger for time spent in structured outdoor leisure time [35.81 (20.60 to 52.27)]. Research and interventions should focus on strategies to facilitate time outdoors during unstructured leisure time and maximize MVPA once youth are outdoors. Increasing the proportion of youth engaging in structured activity may be beneficial given that, although time spent was limited, association with MVPA was strongest.
Description of the F-16XL Geometry and Computational Grids Used in CAWAPI

NASA Technical Reports Server (NTRS)

Boelens, O. J.; Badcock, K. J.; Gortz, S.; Morton, S.; Fritz, W.; Karman, S. L., Jr.; Michal, T.; Lamar, J. E.

2009-01-01

The objective of the Cranked-Arrow Wing Aerodynamics Project International (CAWAPI) was to allow a comprehensive validation of Computational Fluid Dynamics methods against the CAWAP flight database. A major part of this work involved the generation of high-quality computational grids. Prior to the grid generation an IGES file containing the air-tight geometry of the F-16XL aircraft was generated by a cooperation of the CAWAPI partners. Based on this geometry description both structured and unstructured grids have been generated. The baseline structured (multi-block) grid (and a family of derived grids) has been generated by the National Aerospace Laboratory NLR. Although the algorithms used by NLR had become available just before CAWAPI and thus only a limited experience with their application to such a complex configuration had been gained, a grid of good quality was generated well within four weeks. This time compared favourably with that required to produce the unstructured grids in CAWAPI. The baseline all-tetrahedral and hybrid unstructured grids has been generated at NASA Langley Research Center and the USAFA, respectively. To provide more geometrical resolution, trimmed unstructured grids have been generated at EADS-MAS, the UTSimCenter, Boeing Phantom Works and KTH/FOI. All grids generated within the framework of CAWAPI will be discussed in the article. Both results obtained on the structured grids and the unstructured grids showed a significant improvement in agreement with flight test data in comparison with those obtained on the structured multi-block grid used during CAWAP.
Hybrid Grid Techniques for Propulsion Applications

NASA Technical Reports Server (NTRS)

Koomullil, Roy P.; Soni, Bharat K.; Thornburg, Hugh J.

1996-01-01

During the past decade, computational simulation of fluid flow for propulsion activities has progressed significantly, and many notable successes have been reported in the literature. However, the generation of a high quality mesh for such problems has often been reported as a pacing item. Hence, much effort has been expended to speed this portion of the simulation process. Several approaches have evolved for grid generation. Two of the most common are structured multi-block, and unstructured based procedures. Structured grids tend to be computationally efficient, and have high aspect ratio cells necessary for efficently resolving viscous layers. Structured multi-block grids may or may not exhibit grid line continuity across the block interface. This relaxation of the continuity constraint at the interface is intended to ease the grid generation process, which is still time consuming. Flow solvers supporting non-contiguous interfaces require specialized interpolation procedures which may not ensure conservation at the interface. Unstructured or generalized indexing data structures offer greater flexibility, but require explicit connectivity information and are not easy to generate for three dimensional configurations. In addition, unstructured mesh based schemes tend to be less efficient and it is difficult to resolve viscous layers. Recently hybrid or generalized element solution and grid generation techniques have been developed with the objective of combining the attractive features of both structured and unstructured techniques. In the present work, recently developed procedures for hybrid grid generation and flow simulation are critically evaluated, and compared to existing structured and unstructured procedures in terms of accuracy and computational requirements.
Development of an unstructured solution adaptive method for the quasi-three-dimensional Euler and Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Jiang, Yi-Tsann; Usab, William J., Jr.

1993-01-01

A general solution adaptive scheme based on a remeshing technique is developed for solving the two-dimensional and quasi-three-dimensional Euler and Favre-averaged Navier-Stokes equations. The numerical scheme is formulated on an unstructured triangular mesh utilizing an edge-based pointer system which defines the edge connectivity of the mesh structure. Jameson's four-stage hybrid Runge-Kutta scheme is used to march the solution in time. The convergence rate is enhanced through the use of local time stepping and implicit residual averaging. As the solution evolves, the mesh is regenerated adaptively using flow field information. Mesh adaptation parameters are evaluated such that an estimated local numerical error is equally distributed over the whole domain. For inviscid flows, the present approach generates a complete unstructured triangular mesh using the advancing front method. For turbulent flows, the approach combines a local highly stretched structured triangular mesh in the boundary layer region with an unstructured mesh in the remaining regions to efficiently resolve the important flow features. One-equation and two-equation turbulence models are incorporated into the present unstructured approach. Results are presented for a wide range of flow problems including two-dimensional multi-element airfoils, two-dimensional cascades, and quasi-three-dimensional cascades. This approach is shown to gain flow resolution in the refined regions while achieving a great reduction in the computational effort and storage requirements since solution points are not wasted in regions where they are not required.
Unsteady flow simulations around complex geometries using stationary or rotating unstructured grids

NASA Astrophysics Data System (ADS)

Sezer-Uzol, Nilay

In this research, the computational analysis of three-dimensional, unsteady, separated, vortical flows around complex geometries is studied by using stationary or moving unstructured grids. Two main engineering problems are investigated. The first problem is the unsteady simulation of a ship airwake, where helicopter operations become even more challenging, by using stationary unstructured grids. The second problem is the unsteady simulation of wind turbine rotor flow fields by using moving unstructured grids which are rotating with the whole three-dimensional rigid rotor geometry. The three dimensional, unsteady, parallel, unstructured, finite volume flow solver, PUMA2, is used for the computational fluid dynamics (CFD) simulations considered in this research. The code is modified to have a moving grid capability to perform three-dimensional, time-dependent rotor simulations. An instantaneous log-law wall model for Large Eddy Simulations is also implemented in PUMA2 to investigate the very large Reynolds number flow fields of rotating blades. To verify the code modifications, several sample test cases are also considered. In addition, interdisciplinary studies, which are aiming to provide new tools and insights to the aerospace and wind energy scientific communities, are done during this research by focusing on the coupling of ship airwake CFD simulations with the helicopter flight dynamics and control analysis, the coupling of wind turbine rotor CFD simulations with the aeroacoustic analysis, and the analysis of these time-dependent and large-scale CFD simulations with the help of a computational monitoring, steering and visualization tool, POSSE.
Isomerization Intermediates In Solution Phase Photochemistry Of Stilbenes

NASA Astrophysics Data System (ADS)

Doany, F. E.; Hochstrasser, R. M.; Greene, B. I.

1985-04-01

Picosecond and subpicosecond spectroscopic studies have revealed evidence for an isomerization intermediate between cis and trans in the photoinduced isomerism of both stilbene and biindanyledene ("stiff" stilbene). In stiff stilbene, a transient absorption at 351 nm displays time evolution and viscosity dependence consistent with absorption by a twisted intermediate ("phantom" state) with a lOps lifetime. An analagous bottleneck state with a life-time of 4ps is also consistent with the ground state recovery dynamics of t-stilbene following excitation of c-stilbene when monitored with 0.1ps resolution.
42 CFR 54.12 - Treatment of intermediate organizations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 42 Public Health 1 2010-10-01 2010-10-01 false Treatment of intermediate organizations. 54.12... intermediate organizations. If a nongovernmental organization (referred to here as an “intermediate organization”), acting under a contract or other agreement with the Federal Government or a State or local...
Unstructured medical image query using big data - An epilepsy case study.

PubMed

Istephan, Sarmad; Siadat, Mohammad-Reza

2016-02-01

Big data technologies are critical to the medical field which requires new frameworks to leverage them. Such frameworks would benefit medical experts to test hypotheses by querying huge volumes of unstructured medical data to provide better patient care. The objective of this work is to implement and examine the feasibility of having such a framework to provide efficient querying of unstructured data in unlimited ways. The feasibility study was conducted specifically in the epilepsy field. The proposed framework evaluates a query in two phases. In phase 1, structured data is used to filter the clinical data warehouse. In phase 2, feature extraction modules are executed on the unstructured data in a distributed manner via Hadoop to complete the query. Three modules have been created, volume comparer, surface to volume conversion and average intensity. The framework allows for user-defined modules to be imported to provide unlimited ways to process the unstructured data hence potentially extending the application of this framework beyond epilepsy field. Two types of criteria were used to validate the feasibility of the proposed framework - the ability/accuracy of fulfilling an advanced medical query and the efficiency that Hadoop provides. For the first criterion, the framework executed an advanced medical query that spanned both structured and unstructured data with accurate results. For the second criterion, different architectures were explored to evaluate the performance of various Hadoop configurations and were compared to a traditional Single Server Architecture (SSA). The surface to volume conversion module performed up to 40 times faster than the SSA (using a 20 node Hadoop cluster) and the average intensity module performed up to 85 times faster than the SSA (using a 40 node Hadoop cluster). Furthermore, the 40 node Hadoop cluster executed the average intensity module on 10,000 models in 3h which was not even practical for the SSA. The current study is limited to epilepsy field and further research and more feature extraction modules are required to show its applicability in other medical domains. The proposed framework advances data-driven medicine by unleashing the content of unstructured medical data in an efficient and unlimited way to be harnessed by medical experts. Copyright © 2015 Elsevier Inc. All rights reserved.
Solvent-dependent activation of intermediate excited states in the energy relaxation pathways of spheroidene.

PubMed

Maiuri, Margherita; Polli, Dario; Brida, Daniele; Lüer, Larry; LaFountain, Amy M; Fuciman, Marcel; Cogdell, Richard J; Frank, Harry A; Cerullo, Giulio

2012-05-14

In carotenoids internal conversion between the allowed (S(2)) and forbidden (S(1)) excited states occurs on a sub-picosecond timescale; the involvement of an intermediate excited state(s) (S(x)) mediating the process is controversial. Here we use high time resolution (sub-20 fs) broadband (1.2-2.5 eV) pump-probe spectroscopy to study the solvent dependence of excited state dynamics of spheroidene, a naturally-occurring carotenoid with ten conjugated double bonds. In the high polarizability solvent, CS(2), we find no evidence of an intermediate state, and the traditional three-level (S(0), S(1), S(2)) model fully accounts for the S(2)→ S(1) process. On the other hand, in the low polarizability solvent, cyclohexane, we find that rapid (~30 fs) relaxation to an intermediate state, S(x), lying between S(1) and S(2) is required to account for the data. We interpret these results as due to a shift of the S(2) energy, which positions the state above or below the energy of S(x) in response to changes in solvent polarizability. This journal is © the Owner Societies 2012

Excitation of photosystem I by 760 nm femtosecond laser pulses: transient absorption spectra and intermediates

NASA Astrophysics Data System (ADS)

Cherepanov, Dmitry A.; Shelaev, Ivan V.; Gostev, Fedor E.; Mamedov, Mahir D.; Petrova, Anastasia A.; Aybush, Arseniy V.; Shuvalov, Vladimir A.; Semenov, Alexey Yu; Nadtochenko, Victor A.

2017-09-01

Excitation of photosystem I (PS I) by a femtosecond 760 nm pump leads to one- and two-photon absorption. The one-photon excitation produces intermediates with transient absorption spectra similar to the spectra of the primary [{{{P}}700}+{{{A}}0}-{{A}}1] and secondary [{{{P}}700}+{{A}}0{{{A}}1}-] ion-radical pairs in the PS I reaction center. The two-photon absorption generates the upper level excited states of chlorophyll (Chl) and carotenoid molecules in the antenna. These excited states are converted into the long-lived intermediates and can be tentatively attributed to the excited and charge-transfer ion-radical states of Chl molecules and to the excited states of carotenoids in the antenna. The transient spectra of intermediates generated by two-photon excitation differ from the transient one-photon spectra of the primary and secondary ion-radical pairs.
Fluorescence lifetime components reveal kinetic intermediate states upon equilibrium denaturation of carbonic anhydrase II

NASA Astrophysics Data System (ADS)

Nemtseva, Elena V.; Lashchuk, Olesya O.; Gerasimova, Marina A.; Melnik, Tatiana N.; Nagibina, Galina S.; Melnik, Bogdan S.

2018-01-01

In most cases, intermediate states of multistage folding proteins are not ‘visible’ under equilibrium conditions but are revealed in kinetic experiments. Time-resolved fluorescence spectroscopy was used in equilibrium denaturation studies. The technique allows for detecting changes in the conformation and environment of tryptophan residues in different structural elements of carbonic anhydrase II which in its turn has made it possible to study the intermediate states of carbonic anhydrase II under equilibrium conditions. The results of equilibrium and kinetic experiments using wild-type bovine carbonic anhydrase II and its mutant form with the substitution of leucine for alanine at position 139 (L139A) were compared. The obtained lifetime components of intrinsic tryptophan fluorescence allowed for revealing that, the same as in kinetic experiments, under equilibrium conditions the unfolding of carbonic anhydrase II ensues through formation of intermediate states.
Fluorescence lifetime components reveal kinetic intermediate states upon equilibrium denaturation of carbonic anhydrase II.

PubMed

Nemtseva, Elena V; Lashchuk, Olesya O; Gerasimova, Marina A; Melnik, Tatiana N; Nagibina, Galina S; Melnik, Bogdan S

2017-12-21

In most cases, intermediate states of multistage folding proteins are not 'visible' under equilibrium conditions but are revealed in kinetic experiments. Time-resolved fluorescence spectroscopy was used in equilibrium denaturation studies. The technique allows for detecting changes in the conformation and environment of tryptophan residues in different structural elements of carbonic anhydrase II which in its turn has made it possible to study the intermediate states of carbonic anhydrase II under equilibrium conditions. The results of equilibrium and kinetic experiments using wild-type bovine carbonic anhydrase II and its mutant form with the substitution of leucine for alanine at position 139 (L139A) were compared. The obtained lifetime components of intrinsic tryptophan fluorescence allowed for revealing that, the same as in kinetic experiments, under equilibrium conditions the unfolding of carbonic anhydrase II ensues through formation of intermediate states.
Method and reaction pathway for selectively oxidizing organic compounds

DOEpatents

Camaioni, Donald M.; Lilga, Michael A.

1998-01-01

A method of selectively oxidizing an organic compound in a single vessel comprises: a) combining an organic compound, an acid solution in which the organic compound is soluble, a compound containing two oxygen atoms bonded to one another, and a metal ion reducing agent capable of reducing one of such oxygen atoms, and thereby forming a mixture; b) reducing the compound containing the two oxygen atoms by reducing one of such oxygen atoms with the metal ion reducing agent to, 1) oxidize the metal ion reducing agent to a higher valence state, and 2) produce an oxygen containing intermediate capable of oxidizing the organic compound; c) reacting the oxygen containing intermediate with the organic compound to oxidize the organic compound into an oxidized organic intermediate, the oxidized organic intermediate having an oxidized carbon atom; d) reacting the oxidized organic intermediate with the acid counter ion and higher valence state metal ion to bond the acid counter ion to the oxidized carbon atom and thereby produce a quantity of an ester incorporating the organic intermediate and acid counter ion; and e) reacting the oxidized organic intermediate with the higher valence state metal ion and water to produce a quantity of alcohol which is less than the quantity of ester, the acid counter ion incorporated in the ester rendering the carbon atom bonded to the counter ion less reactive with the oxygen containing intermediate in the mixture than is the alcohol with the oxygen containing intermediate.
Long term variability of Cygnus X-1. V. State definitions with all sky monitors

NASA Astrophysics Data System (ADS)

Grinberg, V.; Hell, N.; Pottschmidt, K.; Böck, M.; Nowak, M. A.; Rodriguez, J.; Bodaghee, A.; Cadolle Bel, M.; Case, G. L.; Hanke, M.; Kühnel, M.; Markoff, S. B.; Pooley, G. G.; Rothschild, R. E.; Tomsick, J. A.; Wilson-Hodge, C. A.; Wilms, J.

2013-06-01

We present a scheme for determining the spectral state of the canonical black hole Cyg X-1 using data from previous and current X-ray all sky monitors (RXTE-ASM, Swift-BAT, MAXI, and Fermi-GBM). Determinations of the hard/intermediate and soft state agree to better than 10% between different monitors, facilitating the determination of the state and its context for any observation of the source, potentially over the lifetimes of different individual monitors. A separation of the hard and the intermediate states, which strongly differ in their spectral shape and short-term timing behavior, is only possible when data in the soft X-rays (<5 keV) are available. A statistical analysis of the states confirms the different activity patterns of the source (e.g., month- to year-long hard-state periods or phases during which numerous transitions occur). It also shows that the hard and soft states are stable, with the probability of Cyg X-1 remaining in a given state for at least one week to be larger than 85% in the hard state and larger than 75% in the soft state. Intermediate states are short lived, with a 50% probability that the source leaves the intermediate state within three days. Reliable detection of these potentially short-lived events is only possible with monitor data that have a time resolution better than 1 d.
Unstructured Adaptive (UA) NAS Parallel Benchmark. Version 1.0

NASA Technical Reports Server (NTRS)

Feng, Huiyu; VanderWijngaart, Rob; Biswas, Rupak; Mavriplis, Catherine

2004-01-01

We present a complete specification of a new benchmark for measuring the performance of modern computer systems when solving scientific problems featuring irregular, dynamic memory accesses. It complements the existing NAS Parallel Benchmark suite. The benchmark involves the solution of a stylized heat transfer problem in a cubic domain, discretized on an adaptively refined, unstructured mesh.
Young Children's Opportunities for Unstructured Environmental Exploration of Nature: Links to Adults' Experiences in Childhood

ERIC Educational Resources Information Center

Laird, Shelby Gull; McFarland-Piazza, Laura; Allen, Sydnye

2014-01-01

Outdoor environmental education and provision of unstructured exploration of nature are often forgotten aspects of the early childhood experience. The aim of this study was to understand how adults' early experiences in nature relate to their attitudes and practices in providing such experiences for young children. This study surveyed 33 parents…
2D Mesh Manipulation

DTIC Science & Technology

2011-11-01

the Poisson form of the equations can also be generated by manipulating the computational space , so forcing functions become superfluous . The...ABSTRACT Unstructured methods for region discretization have become common in computational fluid dynamics (CFD) analysis because of certain benefits...application of Winslow elliptic smoothing equations to unstructured meshes. It has been shown that it is not necessary for the computational space of
Learning to Take an Inquiry Stance in Teacher Research: An Exploration of Unstructured Thought-Partner Spaces

ERIC Educational Resources Information Center

Lawton-Sticklor, Nastasia; Bodamer, Scott F.

2016-01-01

This article explores a research partnership between a university-based researcher and a middle school science teacher. Our partnership began with project-based inquiry and continued with unstructured thought-partner spaces: meetings with no agenda where we wrestled with problems of practice. Framed as incubation periods, these meetings allowed us…
Implementation of a parallel unstructured Euler solver on shared and distributed memory architectures

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.; Das, Raja; Saltz, Joel; Vermeland, R. E.

1992-01-01

An efficient three dimensional unstructured Euler solver is parallelized on a Cray Y-MP C90 shared memory computer and on an Intel Touchstone Delta distributed memory computer. This paper relates the experiences gained and describes the software tools and hardware used in this study. Performance comparisons between two differing architectures are made.
Development of a solution adaptive unstructured scheme for quasi-3D inviscid flows through advanced turbomachinery cascades

NASA Technical Reports Server (NTRS)

Usab, William J., Jr.; Jiang, Yi-Tsann

1991-01-01

The objective of the present research is to develop a general solution adaptive scheme for the accurate prediction of inviscid quasi-three-dimensional flow in advanced compressor and turbine designs. The adaptive solution scheme combines an explicit finite-volume time-marching scheme for unstructured triangular meshes and an advancing front triangular mesh scheme with a remeshing procedure for adapting the mesh as the solution evolves. The unstructured flow solver has been tested on a series of two-dimensional airfoil configurations including a three-element analytic test case presented here. Mesh adapted quasi-three-dimensional Euler solutions are presented for three spanwise stations of the NASA rotor 67 transonic fan. Computed solutions are compared with available experimental data.
NCAR global model topography generation software for unstructured grids

NASA Astrophysics Data System (ADS)

Lauritzen, P. H.; Bacmeister, J. T.; Callaghan, P. F.; Taylor, M. A.

2015-06-01

It is the purpose of this paper to document the NCAR global model topography generation software for unstructured grids. Given a model grid, the software computes the fraction of the grid box covered by land, the gridbox mean elevation, and associated sub-grid scale variances commonly used for gravity wave and turbulent mountain stress parameterizations. The software supports regular latitude-longitude grids as well as unstructured grids; e.g. icosahedral, Voronoi, cubed-sphere and variable resolution grids. As an example application and in the spirit of documenting model development, exploratory simulations illustrating the impacts of topographic smoothing with the NCAR-DOE CESM (Community Earth System Model) CAM5.2-SE (Community Atmosphere Model version 5.2 - Spectral Elements dynamical core) are shown.
RIACS

NASA Technical Reports Server (NTRS)

Oliger, Joseph

1997-01-01

Topics considered include: high-performance computing; cognitive and perceptual prostheses (computational aids designed to leverage human abilities); autonomous systems. Also included: development of a 3D unstructured grid code based on a finite volume formulation and applied to the Navier-stokes equations; Cartesian grid methods for complex geometry; multigrid methods for solving elliptic problems on unstructured grids; algebraic non-overlapping domain decomposition methods for compressible fluid flow problems on unstructured meshes; numerical methods for the compressible navier-stokes equations with application to aerodynamic flows; research in aerodynamic shape optimization; S-HARP: a parallel dynamic spectral partitioner; numerical schemes for the Hamilton-Jacobi and level set equations on triangulated domains; application of high-order shock capturing schemes to direct simulation of turbulence; multicast technology; network testbeds; supercomputer consolidation project.
Laminar and turbulent flow computations of Type 4 shock-shock interference aerothermal loads using unstructured grids

NASA Technical Reports Server (NTRS)

Vemaganti, Gururaja R.

1994-01-01

This report presents computations for the Type 4 shock-shock interference flow under laminar and turbulent conditions using unstructured grids. Mesh adaptation was accomplished by remeshing, refinement, and mesh movement. Two two-equation turbulence models were used to analyze turbulent flows. The mean flow governing equations and the turbulence governing equations are solved in a coupled manner. The solution algorithm and the details pertaining to its implementation on unstructured grids are described. Computations were performed at two different freestream Reynolds numbers at a freestream Mach number of 11. Effects of the variation in the impinging shock location are studied. The comparison of the results in terms of wall heat flux and wall pressure distributions is presented.
A note on implementation of decaying product correlation structures for quasi-least squares.

PubMed

Shults, Justine; Guerra, Matthew W

2014-08-30

This note implements an unstructured decaying product matrix via the quasi-least squares approach for estimation of the correlation parameters in the framework of generalized estimating equations. The structure we consider is fairly general without requiring the large number of parameters that are involved in a fully unstructured matrix. It is straightforward to show that the quasi-least squares estimators of the correlation parameters yield feasible values for the unstructured decaying product structure. Furthermore, subject to conditions that are easily checked, the quasi-least squares estimators are valid for longitudinal Bernoulli data. We demonstrate implementation of the structure in a longitudinal clinical trial with both a continuous and binary outcome variable. Copyright © 2014 John Wiley & Sons, Ltd.
Extended bounds limiter for high-order finite-volume schemes on unstructured meshes

NASA Astrophysics Data System (ADS)

Tsoutsanis, Panagiotis

2018-06-01

This paper explores the impact of the definition of the bounds of the limiter proposed by Michalak and Ollivier-Gooch in [56] (2009), for higher-order Monotone-Upstream Central Scheme for Conservation Laws (MUSCL) numerical schemes on unstructured meshes in the finite-volume (FV) framework. A new modification of the limiter is proposed where the bounds are redefined by utilising all the spatial information provided by all the elements in the reconstruction stencil. Numerical results obtained on smooth and discontinuous test problems of the Euler equations on unstructured meshes, highlight that the newly proposed extended bounds limiter exhibits superior performance in terms of accuracy and mesh sensitivity compared to the cell-based or vertex-based bounds implementations.
Context Oriented Information Integration

NASA Astrophysics Data System (ADS)

Mohania, Mukesh; Bhide, Manish; Roy, Prasan; Chakaravarthy, Venkatesan T.; Gupta, Himanshu

Faced with growing knowledge management needs, enterprises are increasingly realizing the importance of seamlessly integrating critical business information distributed across both structured and unstructured data sources. Academicians have focused on this problem but there still remain a lot of obstacles for its widespread use in practice. One of the key problems is the absence of schema in unstructured text. In this paper we present a new paradigm for integrating information which overcomes this problem - that of Context Oriented Information Integration. The goal is to integrate unstructured data with the structured data present in the enterprise and use the extracted information to generate actionable insights for the enterprise. We present two techniques which enable context oriented information integration and show how they can be used for solving real world problems.
Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

PubMed

Palenik, Mark C; Rodriguez, Jorge H

2014-07-07

Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.
Microsecond Unfolding Kinetics of Sheep Prion Protein Reveals an Intermediate that Correlates with Susceptibility to Classical Scrapie

PubMed Central

Chen, Kai-Chun; Xu, Ming; Wedemeyer, William J.; Roder, Heinrich

2011-01-01

The microsecond folding and unfolding kinetics of ovine prion proteins (ovPrP) were measured under various solution conditions. A fragment comprising residues 94–233 of the full-length ovPrP was studied for four variants with differing susceptibilities to classical scrapie in sheep. The observed biexponential unfolding kinetics of ovPrP provides evidence for an intermediate species. However, in contrast to previous results for human PrP, there is no evidence for an intermediate under refolding conditions. Global analysis of the kinetic data, based on a sequential three-state mechanism, quantitatively accounts for all folding and unfolding data as a function of denaturant concentration. The simulations predict that an intermediate accumulates under both folding and unfolding conditions, but is observable only in unfolding experiments because the intermediate is optically indistinguishable from the native state. The relative population of intermediates in two ovPrP variants, both transiently and under destabilizing equilibrium conditions, correlates with their propensities for classical scrapie. The variant susceptible to classical scrapie has a larger population of the intermediate state than the resistant variant. Thus, the susceptible variant should be favored to undergo the PrPC to PrPSc conversion and oligomerization. PMID:21889460
Crystallographic and spectroscopic snapshots reveal a dehydrogenase in action

DOE PAGES

Huo, Lu; Davis, Ian; Liu, Fange; ...

2015-01-07

Aldehydes are ubiquitous intermediates in metabolic pathways and their innate reactivity can often make them quite unstable. There are several aldehydic intermediates in the metabolic pathway for tryptophan degradation that can decay into neuroactive compounds that have been associated with numerous neurological diseases. An enzyme of this pathway, 2-aminomuconate-6-semialdehyde dehydrogenase, is responsible for ‘disarming’ the final aldehydic intermediate. Here we show the crystal structures of a bacterial analogue enzyme in five catalytically relevant forms: resting state, one binary and two ternary complexes, and a covalent, thioacyl intermediate. We also report the crystal structures of a tetrahedral, thiohemiacetal intermediate, a thioacylmore » intermediate and an NAD +-bound complex from an active site mutant. These covalent intermediates are characterized by single-crystal and solution-state electronic absorption spectroscopy. The crystal structures reveal that the substrate undergoes an E/Z isomerization at the enzyme active site before an sp 3-to-sp 2 transition during enzyme-mediated oxidation.« less

Information encoded in non-native states drives substrate-chaperone pairing.

PubMed

Mapa, Koyeli; Tiwari, Satyam; Kumar, Vignesh; Jayaraj, Gopal Gunanathan; Maiti, Souvik

2012-09-05

Many proteins refold in vitro through kinetic folding intermediates that are believed to be by-products of native-state centric evolution. These intermediates are postulated to play only minor roles, if any, in vivo because they lack any information related to translation-associated vectorial folding. We demonstrate that refolding intermediate of a test protein, generated in vitro, is able to find its cognate chaperone, from the whole complement of Escherichia coli soluble chaperones. Cognate chaperone-binding uniquely alters the conformation of non-native substrate. Importantly, precise chaperone targeting of substrates are maintained as long as physiological molar ratios of chaperones remain unaltered. Using a library of different chaperone substrates, we demonstrate that kinetically trapped refolding intermediates contain sufficient structural features for precise targeting to cognate chaperones. We posit that evolution favors sequences that, in addition to coding for a functional native state, encode folding intermediates with higher affinity for cognate chaperones than noncognate ones. Copyright © 2012 Elsevier Ltd. All rights reserved.
Intermediate-valence state of the Sm and Eu in SmB6 and EuCu2Si2: neutron spectroscopy data and analysis

NASA Astrophysics Data System (ADS)

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.; Kolesnikov, A. I.; Nemkovski, K. S.

2018-02-01

Magnetic neutron scattering data for Sm (SmB6, Sm(Y)S) and Eu (EuCu2Si2-x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion’s valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle of the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.
Assessment of Hybrid RANS/LES Turbulence Models for Aeroacoustics Applications

NASA Technical Reports Server (NTRS)

Vatsa, Veer N.; Lockard, David P.

2010-01-01

Predicting the noise from aircraft with exposed landing gear remains a challenging problem for the aeroacoustics community. Although computational fluid dynamics (CFD) has shown promise as a technique that could produce high-fidelity flow solutions, generating grids that can resolve the pertinent physics around complex configurations can be very challenging. Structured grids are often impractical for such configurations. Unstructured grids offer a path forward for simulating complex configurations. However, few unstructured grid codes have been thoroughly tested for unsteady flow problems in the manner needed for aeroacoustic prediction. A widely used unstructured grid code, FUN3D, is examined for resolving the near field in unsteady flow problems. Although the ultimate goal is to compute the flow around complex geometries such as the landing gear, simpler problems that include some of the relevant physics, and are easily amenable to the structured grid approaches are used for testing the unstructured grid approach. The test cases chosen for this study correspond to the experimental work on single and tandem cylinders conducted in the Basic Aerodynamic Research Tunnel (BART) and the Quiet Flow Facility (QFF) at NASA Langley Research Center. These configurations offer an excellent opportunity to assess the performance of hybrid RANS/LES turbulence models that transition from RANS in unresolved regions near solid bodies to LES in the outer flow field. Several of these models have been implemented and tested in both structured and unstructured grid codes to evaluate their dependence on the solver and mesh type. Comparison of FUN3D solutions with experimental data and numerical solutions from a structured grid flow solver are found to be encouraging.
Integrating Structured and Unstructured EHR Data Using an FHIR-based Type System: A Case Study with Medication Data.

PubMed

Hong, Na; Wen, Andrew; Shen, Feichen; Sohn, Sunghwan; Liu, Sijia; Liu, Hongfang; Jiang, Guoqian

2018-01-01

Standards-based modeling of electronic health records (EHR) data holds great significance for data interoperability and large-scale usage. Integration of unstructured data into a standard data model, however, poses unique challenges partially due to heterogeneous type systems used in existing clinical NLP systems. We introduce a scalable and standards-based framework for integrating structured and unstructured EHR data leveraging the HL7 Fast Healthcare Interoperability Resources (FHIR) specification. We implemented a clinical NLP pipeline enhanced with an FHIR-based type system and performed a case study using medication data from Mayo Clinic's EHR. Two UIMA-based NLP tools known as MedXN and MedTime were integrated in the pipeline to extract FHIR MedicationStatement resources and related attributes from unstructured medication lists. We developed a rule-based approach for assigning the NLP output types to the FHIR elements represented in the type system, whereas we investigated the FHIR elements belonging to the source of the structured EMR data. We used the FHIR resource "MedicationStatement" as an example to illustrate our integration framework and methods. For evaluation, we manually annotated FHIR elements in 166 medication statements from 14 clinical notes generated by Mayo Clinic in the course of patient care, and used standard performance measures (precision, recall and f-measure). The F-scores achieved ranged from 0.73 to 0.99 for the various FHIR element representations. The results demonstrated that our framework based on the FHIR type system is feasible for normalizing and integrating both structured and unstructured EHR data.
Effects of domain-specific exercise load on speed and accuracy of a domain-specific perceptual-cognitive task.

PubMed

Schapschröer, M; Baker, J; Schorer, J

2016-08-01

In the context of perceptual-cognitive expertise it is important to know whether physiological loads influence perceptual-cognitive performance. This study examined whether a handball specific physical exercise load influenced participants' speed and accuracy in a flicker task. At rest and during a specific interval exercise of 86.5-90% HRmax, 35 participants (experts: n=8, advanced: n=13, novices, n=14) performed a handball specific flicker task with two types of patterns (structured and unstructured). For reaction time, results revealed moderate effect sizes for group, with experts reacting faster than advanced and advanced reacting faster than novices, and for structure, with structured videos being performed faster than unstructured ones. A significant interaction for structure×group was also found, with experts and advanced players faster for structured videos, and novices faster for unstructured videos. For accuracy, significant main effects were found for structure with structured videos solved more accurately. A significant interaction for structure×group was revealed, with experts and advanced more accurate for structured scenes and novices more accurate for unstructured scenes. A significant interaction was also found for condition×structure; at rest, unstructured and structured scenes were performed with the same accuracy while under physical exercise, structured scenes were solved more accurately. No other interactions were found. These results were somewhat surprising given previous work in this area, although the impact of a specific physical exercise on a specific perceptual-cognitive task may be different from those tested generally. Copyright © 2016 Elsevier B.V. All rights reserved.
Computer Science Students' Attitudes towards the Use of Structured and Unstructured Discussion Forums in Fully Online Courses

ERIC Educational Resources Information Center

Tibi, Moanes H.

2018-01-01

This study aims to investigate and analyze the attitudes and opinions of computer science students at two academic colleges of education with regards to the use of structured and unstructured discussion forums in computer science courses conducted entirely online. Fifty-two students participated in two online courses. The students in each course…
A mesh regeneration method using quadrilateral and triangular elements for compressible flows

NASA Technical Reports Server (NTRS)

Vemaganti, G. R.; Thornton, E. A.

1989-01-01

An adaptive remeshing method using both triangular and quadrilateral elements suitable for high-speed viscous flows is presented. For inviscid flows, the method generates completely unstructured meshes. For viscous flows, structured meshes are generated for boundary layers, and unstructured meshes are generated for inviscid flow regions. Examples of inviscid and viscous adaptations for high-speed flows are presented.
Center for Efficient Exascale Discretizations Software Suite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolev, Tzanio; Dobrev, Veselin; Tomov, Vladimir

The CEED Software suite is a collection of generally applicable software tools focusing on the following computational motives: PDE discretizations on unstructured meshes, high-order finite element and spectral element methods and unstructured adaptive mesh refinement. All of this software is being developed as part of CEED, a co-design Center for Efficient Exascale Discretizations, within DOE's Exascale Computing Project (ECP) program.
Hanging out with Which Friends? Friendship-Level Predictors of Unstructured and Unsupervised Socializing in Adolescence

ERIC Educational Resources Information Center

Siennick, Sonja E.; Osgood, D. Wayne

2012-01-01

Companions are central to explanations of the risky nature of unstructured and unsupervised socializing, yet we know little about whom adolescents are with when hanging out. We examine predictors of how often friendship dyads hang out via multilevel analyses of longitudinal friendship-level data on over 5,000 middle schoolers. Adolescents hang out…
Impact of Machine-Translated Text on Entity and Relationship Extraction

DTIC Science & Technology

2014-12-01

20 1 1. Introduction Using social network analysis tools is an important asset in...semantic modeling software to automatically build detailed network models from unstructured text. Contour imports unstructured text and then maps the text...onto an existing ontology of frames at the sentence level, using FrameNet, a structured language model, and through Semantic Role Labeling ( SRL
Finding geospatial pattern of unstructured data by clustering routes

NASA Astrophysics Data System (ADS)

Boustani, M.; Mattmann, C. A.; Ramirez, P.; Burke, W.

2016-12-01

Today the majority of data generated has a geospatial context to it. Either in attribute form as a latitude or longitude, or name of location or cross referenceable using other means such as an external gazetteer or location service. Our research is interested in exploiting geospatial location and context in unstructured data such as that found on the web in HTML pages, images, videos, documents, and other areas, and in structured information repositories found on intranets, in scientific environments, and otherwise. We are working together on the DARPA MEMEX project to exploit open source software tools such as the Lucene Geo Gazetteer, Apache Tika, Apache Lucene, and Apache OpenNLP, to automatically extract, and make meaning out of geospatial information. In particular, we are interested in unstructured descriptors e.g., a phone number, or a named entity, and the ability to automatically learn geospatial paths related to these descriptors. For example, a particular phone number may represent an entity that travels on a monthly basis, according to easily identifiable and somes more difficult to track patterns. We will present a set of automatic techniques to extract descriptors, and then to geospatially infer their paths across unstructured data.
Unstructured Socializing with Peers and Delinquent Behavior: A Genetically Informed Analysis.

PubMed

Meldrum, Ryan C; Barnes, J C

2017-09-01

A large body of research finds that unstructured socializing with peers is positively associated with delinquency during adolescence. Yet, existing research has not ruled out the potential for confounding due to genetic factors and factors that can be traced to environments shared between siblings. To fill this void, the current study examines whether the association between unstructured socializing with peers and delinquent behavior remains when accounting for genetic factors, shared environmental influences, and a variety of non-shared environmental covariates. We do so by using data from the twin subsample of the National Longitudinal Study of Adolescent to Adult Health (n = 1200 at wave 1 and 1103 at wave 2; 51% male; mean age at wave 1 = 15.63). Results from both cross-sectional and lagged models indicate the association between unstructured socializing with peers and delinquent behavior remains when controlling for both genetic and environmental influences. Supplementary analyses examining the association under different specifications offer additional, albeit qualified, evidence supportive of this finding. The study concludes with a discussion highlighting the importance of limiting free time with friends in the absence of authority figures as a strategy for reducing delinquency during adolescence.
Collaborative human-machine analysis to disambiguate entities in unstructured text and structured datasets

NASA Astrophysics Data System (ADS)

Davenport, Jack H.

2016-05-01

Intelligence analysts demand rapid information fusion capabilities to develop and maintain accurate situational awareness and understanding of dynamic enemy threats in asymmetric military operations. The ability to extract relationships between people, groups, and locations from a variety of text datasets is critical to proactive decision making. The derived network of entities must be automatically created and presented to analysts to assist in decision making. DECISIVE ANALYTICS Corporation (DAC) provides capabilities to automatically extract entities, relationships between entities, semantic concepts about entities, and network models of entities from text and multi-source datasets. DAC's Natural Language Processing (NLP) Entity Analytics model entities as complex systems of attributes and interrelationships which are extracted from unstructured text via NLP algorithms. The extracted entities are automatically disambiguated via machine learning algorithms, and resolution recommendations are presented to the analyst for validation; the analyst's expertise is leveraged in this hybrid human/computer collaborative model. Military capability is enhanced by these NLP Entity Analytics because analysts can now create/update an entity profile with intelligence automatically extracted from unstructured text, thereby fusing entity knowledge from structured and unstructured data sources. Operational and sustainment costs are reduced since analysts do not have to manually tag and resolve entities.
Queries over Unstructured Data: Probabilistic Methods to the Rescue

NASA Astrophysics Data System (ADS)

Sarawagi, Sunita

Unstructured data like emails, addresses, invoices, call transcripts, reviews, and press releases are now an integral part of any large enterprise. A challenge of modern business intelligence applications is analyzing and querying data seamlessly across structured and unstructured sources. This requires the development of automated techniques for extracting structured records from text sources and resolving entity mentions in data from various sources. The success of any automated method for extraction and integration depends on how effectively it unifies diverse clues in the unstructured source and in existing structured databases. We argue that statistical learning techniques like Conditional Random Fields (CRFs) provide a accurate, elegant and principled framework for tackling these tasks. Given the inherent noise in real-world sources, it is important to capture the uncertainty of the above operations via imprecise data models. CRFs provide a sound probability distribution over extractions but are not easy to represent and query in a relational framework. We present methods of approximating this distribution to query-friendly row and column uncertainty models. Finally, we present models for representing the uncertainty of de-duplication and algorithms for various Top-K count queries on imprecise duplicates.
Unstructured Grid Adaptation: Status, Potential Impacts, and Recommended Investments Toward CFD Vision 2030

NASA Technical Reports Server (NTRS)

Park, Michael A.; Krakos, Joshua A.; Michal, Todd; Loseille, Adrien; Alonso, Juan J.

2016-01-01

Unstructured grid adaptation is a powerful tool to control discretization error for Computational Fluid Dynamics (CFD). It has enabled key increases in the accuracy, automation, and capacity of some fluid simulation applications. Slotnick et al. provides a number of case studies in the CFD Vision 2030 Study: A Path to Revolutionary Computational Aerosciences to illustrate the current state of CFD capability and capacity. The authors forecast the potential impact of emerging High Performance Computing (HPC) environments forecast in the year 2030 and identify that mesh generation and adaptivity continue to be significant bottlenecks in the CFD work flow. These bottlenecks may persist because very little government investment has been targeted in these areas. To motivate investment, the impacts of improved grid adaptation technologies are identified. The CFD Vision 2030 Study roadmap and anticipated capabilities in complementary disciplines are quoted to provide context for the progress made in grid adaptation in the past fifteen years, current status, and a forecast for the next fifteen years with recommended investments. These investments are specific to mesh adaptation and impact other aspects of the CFD process. Finally, a strategy is identified to diffuse grid adaptation technology into production CFD work flows.
A Second Law Based Unstructured Finite Volume Procedure for Generalized Flow Simulation

NASA Technical Reports Server (NTRS)

Majumdar, Alok

1998-01-01

An unstructured finite volume procedure has been developed for steady and transient thermo-fluid dynamic analysis of fluid systems and components. The procedure is applicable for a flow network consisting of pipes and various fittings where flow is assumed to be one dimensional. It can also be used to simulate flow in a component by modeling a multi-dimensional flow using the same numerical scheme. The flow domain is discretized into a number of interconnected control volumes located arbitrarily in space. The conservation equations for each control volume account for the transport of mass, momentum and entropy from the neighboring control volumes. In addition, they also include the sources of each conserved variable and time dependent terms. The source term of entropy equation contains entropy generation due to heat transfer and fluid friction. Thermodynamic properties are computed from the equation of state of a real fluid. The system of equations is solved by a hybrid numerical method which is a combination of simultaneous Newton-Raphson and successive substitution schemes. The paper also describes the application and verification of the procedure by comparing its predictions with the analytical and numerical solution of several benchmark problems.
Direct Ubiquitin Independent Recognition and Degradation of a Folded Protein by the Eukaryotic Proteasomes-Origin of Intrinsic Degradation Signals

PubMed Central

Singh Gautam, Amit Kumar; Balakrishnan, Satish; Venkatraman, Prasanna

2012-01-01

Eukaryotic 26S proteasomes are structurally organized to recognize, unfold and degrade globular proteins. However, all existing model substrates of the 26S proteasome in addition to ubiquitin or adaptor proteins require unstructured regions in the form of fusion tags for efficient degradation. We report for the first time that purified 26S proteasome can directly recognize and degrade apomyoglobin, a globular protein, in the absence of ubiquitin, extrinsic degradation tags or adaptor proteins. Despite a high affinity interaction, absence of a ligand and presence of only helices/loops that follow the degradation signal, apomyoglobin is degraded slowly by the proteasome. A short floppy F-helix exposed upon ligand removal and in conformational equilibrium with a disordered structure is mandatory for recognition and initiation of degradation. Holomyoglobin, in which the helix is buried, is neither recognized nor degraded. Exposure of the floppy F-helix seems to sensitize the proteasome and primes the substrate for degradation. Using peptide panning and competition experiments we speculate that initial encounters through the floppy helix and additional strong interactions with N-terminal helices anchors apomyoglobin to the proteasome. Stabilizing helical structure in the floppy F-helix slows down degradation. Destabilization of adjacent helices accelerates degradation. Unfolding seems to follow the mechanism of helix unraveling rather than global unfolding. Our findings while confirming the requirement for unstructured regions in degradation offers the following new insights: a) origin and identification of an intrinsic degradation signal in the substrate, b) identification of sequences in the native substrate that are likely to be responsible for direct interactions with the proteasome, and c) identification of critical rate limiting steps like exposure of the intrinsic degron and destabilization of an unfolding intermediate that are presumably catalyzed by the ATPases. Apomyoglobin emerges as a new model substrate to further explore the role of ATPases and protein structure in proteasomal degradation PMID:22506054
Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation

PubMed Central

Nasedkin, Alexandr; Marcellini, Moreno; Religa, Tomasz L.; Freund, Stefan M.; Menzel, Andreas; Fersht, Alan R.; Jemth, Per; van der Spoel, David; Davidsson, Jan

2015-01-01

The folding and unfolding of protein domains is an apparently cooperative process, but transient intermediates have been detected in some cases. Such (un)folding intermediates are challenging to investigate structurally as they are typically not long-lived and their role in the (un)folding reaction has often been questioned. One of the most well studied (un)folding pathways is that of Drosophila melanogaster Engrailed homeodomain (EnHD): this 61-residue protein forms a three helix bundle in the native state and folds via a helical intermediate. Here we used molecular dynamics simulations to derive sample conformations of EnHD in the native, intermediate, and unfolded states and selected the relevant structural clusters by comparing to small/wide angle X-ray scattering data at four different temperatures. The results are corroborated using residual dipolar couplings determined by NMR spectroscopy. Our results agree well with the previously proposed (un)folding pathway. However, they also suggest that the fully unfolded state is present at a low fraction throughout the investigated temperature interval, and that the (un)folding intermediate is highly populated at the thermal midpoint in line with the view that this intermediate can be regarded to be the denatured state under physiological conditions. Further, the combination of ensemble structural techniques with MD allows for determination of structures and populations of multiple interconverting structures in solution. PMID:25946337
Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation.

PubMed

Nasedkin, Alexandr; Marcellini, Moreno; Religa, Tomasz L; Freund, Stefan M; Menzel, Andreas; Fersht, Alan R; Jemth, Per; van der Spoel, David; Davidsson, Jan

2015-01-01

The folding and unfolding of protein domains is an apparently cooperative process, but transient intermediates have been detected in some cases. Such (un)folding intermediates are challenging to investigate structurally as they are typically not long-lived and their role in the (un)folding reaction has often been questioned. One of the most well studied (un)folding pathways is that of Drosophila melanogaster Engrailed homeodomain (EnHD): this 61-residue protein forms a three helix bundle in the native state and folds via a helical intermediate. Here we used molecular dynamics simulations to derive sample conformations of EnHD in the native, intermediate, and unfolded states and selected the relevant structural clusters by comparing to small/wide angle X-ray scattering data at four different temperatures. The results are corroborated using residual dipolar couplings determined by NMR spectroscopy. Our results agree well with the previously proposed (un)folding pathway. However, they also suggest that the fully unfolded state is present at a low fraction throughout the investigated temperature interval, and that the (un)folding intermediate is highly populated at the thermal midpoint in line with the view that this intermediate can be regarded to be the denatured state under physiological conditions. Further, the combination of ensemble structural techniques with MD allows for determination of structures and populations of multiple interconverting structures in solution.
Heterogeneity of Equilibrium Molten Globule State of Cytochrome c Induced by Weak Salt Denaturants under Physiological Condition

PubMed Central

Rahaman, Hamidur; Alam Khan, Md. Khurshid; Hassan, Md. Imtaiyaz; Islam, Asimul; Moosavi-Movahedi, Ali Akbar; Ahmad, Faizan

2015-01-01

While many proteins are recognized to undergo folding via intermediate(s), the heterogeneity of equilibrium folding intermediate(s) along the folding pathway is less understood. In our present study, FTIR spectroscopy, far- and near-UV circular dichroism (CD), ANS and tryptophan fluorescence, near IR absorbance spectroscopy and dynamic light scattering (DLS) were used to study the structural and thermodynamic characteristics of the native (N), denatured (D) and intermediate state (X) of goat cytochorme c (cyt-c) induced by weak salt denaturants (LiBr, LiCl and LiClO4) at pH 6.0 and 25°C. The LiBr-induced denaturation of cyt-c measured by Soret absorption (Δε 400) and CD ([θ]409), is a three-step process, N ↔ X ↔ D. It is observed that the X state obtained along the denaturation pathway of cyt-c possesses common structural and thermodynamic characteristics of the molten globule (MG) state. The MG state of cyt-c induced by LiBr is compared for its structural and thermodynamic parameters with those found in other solvent conditions such as LiCl, LiClO4 and acidic pH. Our observations suggest: (1) that the LiBr-induced MG state of cyt-c retains the native Met80-Fe(III) axial bond and Trp59-propionate interactions; (2) that LiBr-induced MG state of cyt-c is more compact retaining the hydrophobic interactions in comparison to the MG states induced by LiCl, LiClO4 and 0.5 M NaCl at pH 2.0; and (3) that there exists heterogeneity of equilibrium intermediates along the unfolding pathway of cyt-c as highly ordered (X1), classical (X2) and disordered (X3), i.e., D ↔ X3 ↔ X2 ↔ X1 ↔ N. PMID:25849212

Heterogeneity of equilibrium molten globule state of cytochrome c induced by weak salt denaturants under physiological condition.

PubMed

Rahaman, Hamidur; Alam Khan, Md Khurshid; Hassan, Md Imtaiyaz; Islam, Asimul; Moosavi-Movahedi, Ali Akbar; Ahmad, Faizan

2015-01-01

While many proteins are recognized to undergo folding via intermediate(s), the heterogeneity of equilibrium folding intermediate(s) along the folding pathway is less understood. In our present study, FTIR spectroscopy, far- and near-UV circular dichroism (CD), ANS and tryptophan fluorescence, near IR absorbance spectroscopy and dynamic light scattering (DLS) were used to study the structural and thermodynamic characteristics of the native (N), denatured (D) and intermediate state (X) of goat cytochorme c (cyt-c) induced by weak salt denaturants (LiBr, LiCl and LiClO4) at pH 6.0 and 25°C. The LiBr-induced denaturation of cyt-c measured by Soret absorption (Δε400) and CD ([θ]409), is a three-step process, N ↔ X ↔ D. It is observed that the X state obtained along the denaturation pathway of cyt-c possesses common structural and thermodynamic characteristics of the molten globule (MG) state. The MG state of cyt-c induced by LiBr is compared for its structural and thermodynamic parameters with those found in other solvent conditions such as LiCl, LiClO4 and acidic pH. Our observations suggest: (1) that the LiBr-induced MG state of cyt-c retains the native Met80-Fe(III) axial bond and Trp59-propionate interactions; (2) that LiBr-induced MG state of cyt-c is more compact retaining the hydrophobic interactions in comparison to the MG states induced by LiCl, LiClO4 and 0.5 M NaCl at pH 2.0; and (3) that there exists heterogeneity of equilibrium intermediates along the unfolding pathway of cyt-c as highly ordered (X1), classical (X2) and disordered (X3), i.e., D ↔ X3 ↔ X2 ↔ X1 ↔ N.
Single-molecule studies of the Im7 folding landscape.

PubMed

Pugh, Sara D; Gell, Christopher; Smith, D Alastair; Radford, Sheena E; Brockwell, David J

2010-04-23

Under appropriate conditions, the four-helical Im7 (immunity protein 7) folds from an ensemble of unfolded conformers to a highly compact native state via an on-pathway intermediate. Here, we investigate the unfolded, intermediate, and native states populated during folding using diffusion single-pair fluorescence resonance energy transfer by measuring the efficiency of energy transfer (or proximity or P ratio) between pairs of fluorophores introduced into the side chains of cysteine residues placed in the center of helices 1 and 4, 1 and 3, or 2 and 4. We show that while the native states of each variant give rise to a single narrow distribution with high P values, the distributions of the intermediates trapped at equilibrium (denoted I(eqm)) are fitted by two Gaussian distributions. Modulation of the folding conditions from those that stabilize the intermediate to those that destabilize the intermediate enabled the distribution of lower P value to be assigned to the population of the unfolded ensemble in equilibrium with the intermediate state. The reduced stability of the I(eqm) variants allowed analysis of the effect of denaturant concentration on the compaction and breadth of the unfolded state ensemble to be quantified from 0 to 6 M urea. Significant compaction is observed as the concentration of urea is decreased in both the presence and absence of sodium sulfate, as previously reported for a variety of proteins. In the presence of Na(2)SO(4) in 0 M urea, the P value of the unfolded state ensemble approaches that of the native state. Concurrent with compaction, the ensemble displays increased peak width of P values, possibly reflecting a reduction in the rate of conformational exchange among iso-energetic unfolded, but compact conformations. The results provide new insights into the initial stages of folding of Im7 and suggest that the unfolded state is highly conformationally constrained at the outset of folding. (c) 2010 Elsevier Ltd. All rights reserved.
Single-Molecule Studies of the Im7 Folding Landscape

PubMed Central

Pugh, Sara D.; Gell, Christopher; Smith, D. Alastair; Radford, Sheena E.; Brockwell, David J.

2010-01-01

Under appropriate conditions, the four-helical Im7 (immunity protein 7) folds from an ensemble of unfolded conformers to a highly compact native state via an on-pathway intermediate. Here, we investigate the unfolded, intermediate, and native states populated during folding using diffusion single-pair fluorescence resonance energy transfer by measuring the efficiency of energy transfer (or proximity or P ratio) between pairs of fluorophores introduced into the side chains of cysteine residues placed in the center of helices 1 and 4, 1 and 3, or 2 and 4. We show that while the native states of each variant give rise to a single narrow distribution with high P values, the distributions of the intermediates trapped at equilibrium (denoted Ieqm) are fitted by two Gaussian distributions. Modulation of the folding conditions from those that stabilize the intermediate to those that destabilize the intermediate enabled the distribution of lower P value to be assigned to the population of the unfolded ensemble in equilibrium with the intermediate state. The reduced stability of the Ieqm variants allowed analysis of the effect of denaturant concentration on the compaction and breadth of the unfolded state ensemble to be quantified from 0 to 6 M urea. Significant compaction is observed as the concentration of urea is decreased in both the presence and absence of sodium sulfate, as previously reported for a variety of proteins. In the presence of Na2SO4 in 0 M urea, the P value of the unfolded state ensemble approaches that of the native state. Concurrent with compaction, the ensemble displays increased peak width of P values, possibly reflecting a reduction in the rate of conformational exchange among iso-energetic unfolded, but compact conformations. The results provide new insights into the initial stages of folding of Im7 and suggest that the unfolded state is highly conformationally constrained at the outset of folding. PMID:20211187
Robust and efficient overset grid assembly for partitioned unstructured meshes

NASA Astrophysics Data System (ADS)

Roget, Beatrice; Sitaraman, Jayanarayanan

2014-03-01

This paper presents a method to perform efficient and automated Overset Grid Assembly (OGA) on a system of overlapping unstructured meshes in a parallel computing environment where all meshes are partitioned into multiple mesh-blocks and processed on multiple cores. The main task of the overset grid assembler is to identify, in parallel, among all points in the overlapping mesh system, at which points the flow solution should be computed (field points), interpolated (receptor points), or ignored (hole points). Point containment search or donor search, an algorithm to efficiently determine the cell that contains a given point, is the core procedure necessary for accomplishing this task. Donor search is particularly challenging for partitioned unstructured meshes because of the complex irregular boundaries that are often created during partitioning.
Boundary-Layer Stability Analysis of the Mean Flows Obtained Using Unstructured Grids

NASA Technical Reports Server (NTRS)

Liao, Wei; Malik, Mujeeb R.; Lee-Rausch, Elizabeth M.; Li, Fei; Nielsen, Eric J.; Buning, Pieter G.; Chang, Chau-Lyan; Choudhari, Meelan M.

2012-01-01

Boundary-layer stability analyses of mean flows extracted from unstructured-grid Navier- Stokes solutions have been performed. A procedure has been developed to extract mean flow profiles from the FUN3D unstructured-grid solutions. Extensive code-to-code validations have been performed by comparing the extracted mean ows as well as the corresponding stability characteristics to the predictions based on structured-grid solutions. Comparisons are made on a range of problems from a simple at plate to a full aircraft configuration-a modified Gulfstream-III with a natural laminar flow glove. The future aim of the project is to extend the adjoint-based design capability in FUN3D to include natural laminar flow and laminar flow control by integrating it with boundary-layer stability analysis codes, such as LASTRAC.
Mixed Element Type Unstructured Grid Generation for Viscous Flow Applications

NASA Technical Reports Server (NTRS)

Marcum, David L.; Gaither, J. Adam

2000-01-01

A procedure is presented for efficient generation of high-quality unstructured grids suitable for CFD simulation of high Reynolds number viscous flow fields. Layers of anisotropic elements are generated by advancing along prescribed normals from solid boundaries. The points are generated such that either pentahedral or tetrahedral elements with an implied connectivity can be be directly recovered. As points are generated they are temporarily attached to a volume triangulation of the boundary points. This triangulation allows efficient local search algorithms to be used when checking merging layers, The existing advancing-front/local-reconnection procedure is used to generate isotropic elements outside of the anisotropic region. Results are presented for a variety of applications. The results demonstrate that high-quality anisotropic unstructured grids can be efficiently and consistently generated for complex configurations.
RNA-protein interactions in an unstructured context.

PubMed

Zagrovic, Bojan; Bartonek, Lukas; Polyansky, Anton A

2018-05-31

Despite their importance, our understanding of noncovalent RNA-protein interactions is incomplete. This especially concerns the binding between RNA and unstructured protein regions, a widespread class of such interactions. Here, we review the recent experimental and computational work on RNA-protein interactions in an unstructured context with a particular focus on how such interactions may be shaped by the intrinsic interaction affinities between individual nucleobases and protein side chains. Specifically, we articulate the claim that the universal genetic code reflects the binding specificity between nucleobases and protein side chains and that, in turn, the code may be seen as the Rosetta stone for understanding RNA-protein interactions in general. © 2018 The Authors. FEBS Letters published by John Wiley & Sons Ltd on behalf of Federation of European Biochemical Societies.
Incoherent manipulation of the photoactive yellow protein photocycle with dispersed pump-dump-probe spectroscopy.

PubMed

Larsen, Delmar S; van Stokkum, Ivo H M; Vengris, Mikas; van Der Horst, Michael A; de Weerd, Frank L; Hellingwerf, Klaas J; van Grondelle, Rienk

2004-09-01

Photoactive yellow protein is the protein responsible for initiating the "blue-light vision" of Halorhodospira halophila. The dynamical processes responsible for triggering the photoactive yellow protein photocycle have been disentangled with the use of a novel application of dispersed ultrafast pump-dump-probe spectroscopy, where the photocycle can be started and interrupted with appropriately tuned and timed laser pulses. This "incoherent" manipulation of the photocycle allows for the detailed spectroscopic investigation of the underlying photocycle dynamics and the construction of a fully self-consistent dynamical model. This model requires three kinetically distinct excited-state intermediates, two (ground-state) photocycle intermediates, I(0) and pR, and a ground-state intermediate through which the protein, after unsuccessful attempts at initiating the photocycle, returns to the equilibrium ground state. Also observed is a previously unknown two-photon ionization channel that generates a radical and an ejected electron into the protein environment. This second excitation pathway evolves simultaneously with the pathway containing the one-photon photocycle intermediates.
Incoherent Manipulation of the Photoactive Yellow Protein Photocycle with Dispersed Pump-Dump-Probe Spectroscopy

PubMed Central

Larsen, Delmar S.; van Stokkum, Ivo H. M.; Vengris, Mikas; van der Horst, Michael A.; de Weerd, Frank L.; Hellingwerf, Klaas J.; van Grondelle, Rienk

2004-01-01

Photoactive yellow protein is the protein responsible for initiating the “blue-light vision” of Halorhodospira halophila. The dynamical processes responsible for triggering the photoactive yellow protein photocycle have been disentangled with the use of a novel application of dispersed ultrafast pump-dump-probe spectroscopy, where the photocycle can be started and interrupted with appropriately tuned and timed laser pulses. This “incoherent” manipulation of the photocycle allows for the detailed spectroscopic investigation of the underlying photocycle dynamics and the construction of a fully self-consistent dynamical model. This model requires three kinetically distinct excited-state intermediates, two (ground-state) photocycle intermediates, I0 and pR, and a ground-state intermediate through which the protein, after unsuccessful attempts at initiating the photocycle, returns to the equilibrium ground state. Also observed is a previously unknown two-photon ionization channel that generates a radical and an ejected electron into the protein environment. This second excitation pathway evolves simultaneously with the pathway containing the one-photon photocycle intermediates. PMID:15345564
Two-colour dip spectroscopy of jet-cooled molecules

NASA Astrophysics Data System (ADS)

Ito, Mitsuo

In optical-optical double resonance spectroscopy, the resonance transition from an intermediate state to a final state can be detected by a dip of the signal (fluorescence or ion) associated with the intermediate state. This method probing the signal of the intermediate state may be called `two-colour dip spectroscopy'. Various kinds of two-colour dip spectroscopy such as two-colour fluorescence/ion dip spectroscopy, two-colour ionization dip spectroscopy employing stimulated emission, population labelling spectroscopy and mass-selected ion dip spectroscopy with dissociation were briefly described, paying special attention to their characteristics in excitation, detection and application. They were extensively and successfully applied to jet-cooled large molecules and provided us with new useful information on the energy and dynamics of excited molecules.
Laser-induced breakup of helium 3S 1s2s with intermediate doubly excited states

NASA Astrophysics Data System (ADS)

Simonsen, A. S.; Bachau, H.; Førre, M.

2014-02-01

Solving the time-dependent Schrödinger equation in full dimensionality for two electrons, it is found that in the XUV regime the two-photon double ionization dynamics of He(1s2s) is predominantly dictated by the process of resonance enhanced multiphoton ionization via doubly excited states (DESs). We have studied a pump-probe scenario where the full laser-driven breakup of the 3S 1s2s metastable state is dominated by intermediate quasiresonant excitation to doubly excited (autoionizing) states in the 3Po series. Clear evidence of multipath interference effects is revealed in the resulting angular distributions of the ejected electrons in cases where more than one intermediate DES is populated in the process.
Simulation of Unsteady Flows Using an Unstructured Navier-Stokes Solver on Moving and Stationary Grids

NASA Technical Reports Server (NTRS)

Biedron, Robert T.; Vatsa, Veer N.; Atkins, Harold L.

2005-01-01

We apply an unsteady Reynolds-averaged Navier-Stokes (URANS) solver for unstructured grids to unsteady flows on moving and stationary grids. Example problems considered are relevant to active flow control and stability and control. Computational results are presented using the Spalart-Allmaras turbulence model and are compared to experimental data. The effect of grid and time-step refinement are examined.
Cotranslational structure acquisition of nascent polypeptides monitored by NMR spectroscopy.

PubMed

Eichmann, Cédric; Preissler, Steffen; Riek, Roland; Deuerling, Elke

2010-05-18

The folding of proteins in living cells may start during their synthesis when the polypeptides emerge gradually at the ribosomal exit tunnel. However, our current understanding of cotranslational folding processes at the atomic level is limited. We employed NMR spectroscopy to monitor the conformation of the SH3 domain from alpha-spectrin at sequential stages of elongation via in vivo ribosome-arrested (15)N,(13)C-labeled nascent polypeptides. These nascent chains exposed either the entire SH3 domain or C-terminally truncated segments thereof, thus providing snapshots of the translation process. We show that nascent SH3 polypeptides remain unstructured during elongation but fold into a compact, native-like beta-sheet assembly when the entire sequence information is available. Moreover, the ribosome neither imposes major conformational constraints nor significantly interacts with exposed unfolded nascent SH3 domain moieties. Our data provide evidence for a domainwise folding of the SH3 domain on ribosomes without significant population of folding intermediates. The domain follows a thermodynamically favorable pathway in which sequential folding units are stabilized, thus avoiding kinetic traps during the process of cotranslational folding.
New preconditioning strategy for Jacobian-free solvers for variably saturated flows with Richards’ equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lipnikov, Konstantin; Moulton, David; Svyatskiy, Daniil

2016-04-29

We develop a new approach for solving the nonlinear Richards’ equation arising in variably saturated flow modeling. The growing complexity of geometric models for simulation of subsurface flows leads to the necessity of using unstructured meshes and advanced discretization methods. Typically, a numerical solution is obtained by first discretizing PDEs and then solving the resulting system of nonlinear discrete equations with a Newton-Raphson-type method. Efficiency and robustness of the existing solvers rely on many factors, including an empiric quality control of intermediate iterates, complexity of the employed discretization method and a customized preconditioner. We propose and analyze a new preconditioningmore » strategy that is based on a stable discretization of the continuum Jacobian. We will show with numerical experiments for challenging problems in subsurface hydrology that this new preconditioner improves convergence of the existing Jacobian-free solvers 3-20 times. Furthermore, we show that the Picard method with this preconditioner becomes a more efficient nonlinear solver than a few widely used Jacobian-free solvers.« less
Enzyme-adenylate structure of a bacterial ATP-dependent DNA ligase with a minimized DNA-binding surface.

PubMed

Williamson, Adele; Rothweiler, Ulli; Leiros, Hanna Kirsti Schrøder

2014-11-01

DNA ligases are a structurally diverse class of enzymes which share a common catalytic core and seal breaks in the phosphodiester backbone of double-stranded DNA via an adenylated intermediate. Here, the structure and activity of a recombinantly produced ATP-dependent DNA ligase from the bacterium Psychromonas sp. strain SP041 is described. This minimal-type ligase, like its close homologues, is able to ligate singly nicked double-stranded DNA with high efficiency and to join cohesive-ended and blunt-ended substrates to a more limited extent. The 1.65 Å resolution crystal structure of the enzyme-adenylate complex reveals no unstructured loops or segments, and suggests that this enzyme binds the DNA without requiring full encirclement of the DNA duplex. This is in contrast to previously characterized minimal DNA ligases from viruses, which use flexible loop regions for DNA interaction. The Psychromonas sp. enzyme is the first structure available for the minimal type of bacterial DNA ligases and is the smallest DNA ligase to be crystallized to date.
Divergence-free MHD on unstructured meshes using high order finite volume schemes based on multidimensional Riemann solvers

NASA Astrophysics Data System (ADS)

Balsara, Dinshaw S.; Dumbser, Michael

2015-10-01

Several advances have been reported in the recent literature on divergence-free finite volume schemes for Magnetohydrodynamics (MHD). Almost all of these advances are restricted to structured meshes. To retain full geometric versatility, however, it is also very important to make analogous advances in divergence-free schemes for MHD on unstructured meshes. Such schemes utilize a staggered Yee-type mesh, where all hydrodynamic quantities (mass, momentum and energy density) are cell-centered, while the magnetic fields are face-centered and the electric fields, which are so useful for the time update of the magnetic field, are centered at the edges. Three important advances are brought together in this paper in order to make it possible to have high order accurate finite volume schemes for the MHD equations on unstructured meshes. First, it is shown that a divergence-free WENO reconstruction of the magnetic field can be developed for unstructured meshes in two and three space dimensions using a classical cell-centered WENO algorithm, without the need to do a WENO reconstruction for the magnetic field on the faces. This is achieved via a novel constrained L2-projection operator that is used in each time step as a postprocessor of the cell-centered WENO reconstruction so that the magnetic field becomes locally and globally divergence free. Second, it is shown that recently-developed genuinely multidimensional Riemann solvers (called MuSIC Riemann solvers) can be used on unstructured meshes to obtain a multidimensionally upwinded representation of the electric field at each edge. Third, the above two innovations work well together with a high order accurate one-step ADER time stepping strategy, which requires the divergence-free nonlinear WENO reconstruction procedure to be carried out only once per time step. The resulting divergence-free ADER-WENO schemes with MuSIC Riemann solvers give us an efficient and easily-implemented strategy for divergence-free MHD on unstructured meshes. Several stringent two- and three-dimensional problems are shown to work well with the methods presented here.
Effect of doping on room temperature carrier escape mechanisms in InAs/GaAs quantum dot p-i-n junction photovoltaic cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellers, D. G.; Chen, E. Y.; Doty, M. F.

2016-05-21

We investigate the effect of doping on the mechanisms of carrier escape from intermediate states in delta-doped InAs/GaAs intermediate band solar cells. The intermediate states arise from InAs quantum dots embedded in a GaAs p-i-n junction cell. We find that doping the sample increases the number of excited-state carriers participating in a cycle of trapping and carrier escape via thermal, optical, and tunneling mechanisms. However, we find that the efficiency of the optically-driven carrier escape mechanism is independent of doping and remains small.
A multi-hop teleportation protocol of arbitrary four-qubit states through intermediate nodes

NASA Astrophysics Data System (ADS)

Choudhury, Binayak S.; Samanta, Soumen

Teleportation processes over long distances become affected by the almost inevitable existence of noise which interferes with the entangled quantum channels. In view of this, intermediate nodes are introduced in the scheme. These nodes are connected in series through quantum entanglement. In this paper, we present a protocol for transferring an entangled four-particle cluster-type state in an integrated manner through the intermediate nodes. Its efficiency and advantage over the corresponding part by part teleportation process is discussed.
On the Generation of Intermediate Number Squeezed State of the Quantized Radiation Field

NASA Astrophysics Data System (ADS)

Baseia, B.; de Lima, A. F.; Bagnato, V. S.

Recently, a new state of the quantized radiation field — the intermediate number squeezed state (INSS) — has been introduced in the literature: it interpolates between the number state |n> and the squeezed state |z, α>=Ŝ(z)|α>, and exhibits interesting nonclassical properties as antibunching, sub-Poissonian statistics and squeezing. Here we introduce a slight modification in the previous definition allowing us a proposal to generate the INSS. Nonclassical properties using a new set of parameters are also studied.
Layered semiconductor neutron detectors

DOEpatents

Mao, Samuel S; Perry, Dale L

2013-12-10

Room temperature operating solid state hand held neutron detectors integrate one or more relatively thin layers of a high neutron interaction cross-section element or materials with semiconductor detectors. The high neutron interaction cross-section element (e.g., Gd, B or Li) or materials comprising at least one high neutron interaction cross-section element can be in the form of unstructured layers or micro- or nano-structured arrays. Such architecture provides high efficiency neutron detector devices by capturing substantially more carriers produced from high energy .alpha.-particles or .gamma.-photons generated by neutron interaction.

The UGRID Reader - A ParaView Plugin for the Visualization of Unstructured Climate Model Data in NetCDF Format

NASA Astrophysics Data System (ADS)

Brisc, Felicia; Vater, Stefan; Behrens, Joern

2016-04-01

We present the UGRID Reader, a visualization software component that implements the UGRID Conventions into Paraview. It currently supports the reading and visualization of 2D unstructured triangular, quadrilateral and mixed triangle/quadrilateral meshes, while the data can be defined per cell or per vertex. The Climate and Forecast Metadata Conventions (CF Conventions) have been set for many years as the standard framework for climate data written in NetCDF format. While they allow storing unstructured data simply as data defined at a series of points, they do not currently address the topology of the underlying unstructured mesh. However, it is often necessary to have additional mesh topology information, i.e. is it a one dimensional network, a 2D triangular mesh or a flexible mixed triangle/quadrilateral mesh, a 2D mesh with vertical layers, or a fully unstructured 3D mesh. The UGRID Conventions proposed by the UGRID Interoperability group are attempting to fill in this void by extending the CF Conventions with topology specifications. As the UGRID Conventions are increasingly popular with an important subset of the CF community, they warrant the development of a customized tool for the visualization and exploration of UGRID-conforming data. The implementation of the UGRID Reader has been designed corresponding to the ParaView plugin architecture. This approach allowed us to tap into the powerful reading and rendering capabilities of ParaView, while the reader is easy to install. We aim at parallelism to be able to process large data sets. Furthermore, our current application of the reader is the visualization of higher order simulation output which demands for a special representation of the data within a cell.
Evidence for close side-chain packing in an early protein folding intermediate previously assumed to be a molten globule

PubMed Central

Rosen, Laura E.; Connell, Katelyn B.; Marqusee, Susan

2014-01-01

The molten globule, a conformational ensemble with significant secondary structure but only loosely packed tertiary structure, has been suggested to be a ubiquitous intermediate in protein folding. However, it is difficult to assess the tertiary packing of transiently populated species to evaluate this hypothesis. Escherichia coli RNase H is known to populate an intermediate before the rate-limiting barrier to folding that has long been thought to be a molten globule. We investigated this hypothesis by making mimics of the intermediate that are the ground-state conformation at equilibrium, using two approaches: a truncation to generate a fragment mimic of the intermediate, and selective destabilization of the native state using point mutations. Spectroscopic characterization and the response of the mimics to further mutation are consistent with studies on the transient kinetic intermediate, indicating that they model the early intermediate. Both mimics fold cooperatively and exhibit NMR spectra indicative of a closely packed conformation, in contrast to the hypothesis of molten tertiary packing. This result is important for understanding the nature of the subsequent rate-limiting barrier to folding and has implications for the assumption that many other proteins populate molten globule folding intermediates. PMID:25258414
Evidence for close side-chain packing in an early protein folding intermediate previously assumed to be a molten globule.

PubMed

Rosen, Laura E; Connell, Katelyn B; Marqusee, Susan

2014-10-14

The molten globule, a conformational ensemble with significant secondary structure but only loosely packed tertiary structure, has been suggested to be a ubiquitous intermediate in protein folding. However, it is difficult to assess the tertiary packing of transiently populated species to evaluate this hypothesis. Escherichia coli RNase H is known to populate an intermediate before the rate-limiting barrier to folding that has long been thought to be a molten globule. We investigated this hypothesis by making mimics of the intermediate that are the ground-state conformation at equilibrium, using two approaches: a truncation to generate a fragment mimic of the intermediate, and selective destabilization of the native state using point mutations. Spectroscopic characterization and the response of the mimics to further mutation are consistent with studies on the transient kinetic intermediate, indicating that they model the early intermediate. Both mimics fold cooperatively and exhibit NMR spectra indicative of a closely packed conformation, in contrast to the hypothesis of molten tertiary packing. This result is important for understanding the nature of the subsequent rate-limiting barrier to folding and has implications for the assumption that many other proteins populate molten globule folding intermediates.
AGGREGATION PATHWAYS OF THE AMYLOID β(1–42) PEPTIDE DEPEND ON ITS COLLOIDAL STABILITY AND ORDERED β-SHEET STACKING

PubMed Central

Jiang, Dianlu; Rauda, Iris; Han, Shubo; Chen, Shu; Zhou, Feimeng

2012-01-01

Amyloid β (Aβ) fibrils are present as a major component in senile plaques, the hallmark of Alzheimer’s disease (AD). Diffuse plaques (non-fibrous, loosely packed Aβ aggregates) containing amorphous Aβ aggregates are also formed in brain. This work examines the influence of Cu2+ complexation by Aβ on the aggregation process in the context of charge and structural variations. Changes in the surface charges of Aβ molecules due to Cu2+ binding, measured with a zeta potential measurement device, were correlated with the aggregate morphologies examined by atomic force microscopy. As a result of the charge variation, the “colloid-like” stability of the aggregation intermediates, which is essential to the fibrillation process, is affected. Consequently Cu2+ enhances the amorphous aggregate formation. By monitoring variations in the secondary structures with circular dichroism spectroscopy, a direct transformation from the unstructured conformation to the β-sheet structure was observed for all types of aggregates observed (oligomers, fibrils, and/or amorphous aggregates). Compared to the Aβ aggregation pathway in the absence of Cu2+ and taking other factors affecting Aβ aggregation (i.e., pH and temperature) into account, our investigation indicates that formations of amorphous and fibrous aggregates diverge from the same β-sheet-containing partially folded intermediate. This study suggests that the hydrophilic domain of Aβ also plays a role in the Aβ aggregation process. A kinetic model was proposed to account for the effects of the Cu2+ binding on these two aggregation pathways in terms of charge and structural variations. PMID:22870885
NMR analysis of a kinetically trapped intermediate of a disulfide-deficient mutant of the starch-binding domain of glucoamylase.

PubMed

Sugimoto, Hayuki; Noda, Yasuo; Segawa, Shin-ichi

2011-09-16

A thermally unfolded disulfide-deficient mutant of the starch-binding domain of glucoamylase refolds into a kinetically trapped metastable intermediate when subjected to a rapid lowering of temperature. We attempted to characterise this intermediate using multidimensional NMR spectroscopy. The (1)H-(15)N heteronuclear single quantum coherence spectrum after a rapid temperature decrease (the spectrum of the intermediate) showed good chemical shift dispersion but was significantly different from that of the native state, suggesting that the intermediate adopts a nonnative but well-structured conformation. Large chemical shift changes for the backbone amide protons between the native and the intermediate states were observed for residues in the β-sheet consisting of strands 2, 3, 5, 6, and 7 as well as in the C-terminal region. These residues were found to be in close proximity to aromatic residues, suggesting that the chemical shift changes are mainly due to ring current shifts caused by the aromatic residues. The two-dimensional nuclear Overhauser enhancement (NOE) spectroscopy experiments showed that the intermediate contained substantial, native-like NOE connectivities, although there were fewer cross peaks in the spectrum of the intermediate compared with that of the native state. It was also shown that there were native-like interresidue NOEs for residues buried in the protein, whereas many of the NOE cross peaks were lost for the residues involved in a surface-exposed aromatic cluster. These results suggest that, in the intermediate, the aromatic cluster at the surface is structurally less organised, whereas the interior of the protein has relatively rigid, native-like side-chain packing. Copyright © 2011 Elsevier Ltd. All rights reserved.
Discrete structure of an RNA folding intermediate revealed by cryo-electron microscopy.

PubMed

Baird, Nathan J; Ludtke, Steven J; Khant, Htet; Chiu, Wah; Pan, Tao; Sosnick, Tobin R

2010-11-24

RNA folding occurs via a series of transitions between metastable intermediate states. It is unknown whether folding intermediates are discrete structures folding along defined pathways or heterogeneous ensembles folding along broad landscapes. We use cryo-electron microscopy and single-particle image reconstruction to determine the structure of the major folding intermediate of the specificity domain of a ribonuclease P ribozyme. Our results support the existence of a discrete conformation for this folding intermediate.
A new multiscale air quality transport model (Fluidity, 4.1.9) using fully unstructured anisotropic adaptive mesh technology

NASA Astrophysics Data System (ADS)

Zheng, J.; Zhu, J.; Wang, Z.; Fang, F.; Pain, C. C.; Xiang, J.

2015-06-01

A new anisotropic hr-adaptive mesh technique has been applied to modelling of multiscale transport phenomena, which is based on a discontinuous Galerkin/control volume discretization on unstructured meshes. Over existing air quality models typically based on static-structured grids using a locally nesting technique, the advantage of the anisotropic hr-adaptive model has the ability to adapt the mesh according to the evolving pollutant distribution and flow features. That is, the mesh resolution can be adjusted dynamically to simulate the pollutant transport process accurately and effectively. To illustrate the capability of the anisotropic adaptive unstructured mesh model, three benchmark numerical experiments have been setup for two-dimensional (2-D) transport phenomena. Comparisons have been made between the results obtained using uniform resolution meshes and anisotropic adaptive resolution meshes.
MECHANISM OF ALPHA-SYNUCLEIN OLIGOMERIZATION AND MEMBRANE INTERACTION: THEORETICAL APPROACH TO UNSTRUCTURED PROTEINS STUDIES

PubMed Central

Tsigelny, Igor F.; Sharikov, Yuriy; Miller, Mark A.; Masliah, Eliezer

2008-01-01

Misfolding and oligomerization of unstructured proteins is involved in the pathogenesis of Parkinson’s (PD), Alzheimer’s (AD), Huntington’s, and other neurodegenerative disorders. Elucidation of possible conformations of these proteins and their interactions with the membrane is necessary to understand the molecular mechanisms of neurodegeneration. We developed a strategy that makes it possible to elucidate the molecular mechanisms of of alpha-synuclein aggregation- a key molecular event in the pathogenesis of PD. This strategy can be also useful for the study of other unstructured proteins involved in neurodegeneration. The results of these theoretical studies have been confirmed with biochemical and electrophysiological studies. Our studies provide insights into the molecular mechanism for PD initiation and progression, and provide a useful paradigm for identifying possible therapeutic interventions through computational modeling. PMID:18640077
Discrete Adjoint-Based Design Optimization of Unsteady Turbulent Flows on Dynamic Unstructured Grids

NASA Technical Reports Server (NTRS)

Nielsen, Eric J.; Diskin, Boris; Yamaleev, Nail K.

2009-01-01

An adjoint-based methodology for design optimization of unsteady turbulent flows on dynamic unstructured grids is described. The implementation relies on an existing unsteady three-dimensional unstructured grid solver capable of dynamic mesh simulations and discrete adjoint capabilities previously developed for steady flows. The discrete equations for the primal and adjoint systems are presented for the backward-difference family of time-integration schemes on both static and dynamic grids. The consistency of sensitivity derivatives is established via comparisons with complex-variable computations. The current work is believed to be the first verified implementation of an adjoint-based optimization methodology for the true time-dependent formulation of the Navier-Stokes equations in a practical computational code. Large-scale shape optimizations are demonstrated for turbulent flows over a tiltrotor geometry and a simulated aeroelastic motion of a fighter jet.
Visualizing unstructured patient data for assessing diagnostic and therapeutic history.

PubMed

Deng, Yihan; Denecke, Kerstin

2014-01-01

Having access to relevant patient data is crucial for clinical decision making. The data is often documented in unstructured texts and collected in the electronic health record. In this paper, we evaluate an approach to visualize information extracted from clinical documents by means of tag cloud. Tag clouds will be generated using a bag of word approach and by exploiting part of speech tags. For a real word data set comprising radiological reports, pathological reports and surgical operation reports, tag clouds are generated and a questionnaire-based study is conducted as evaluation. Feedback from the physicians shows that the tag cloud visualization is an effective and rapid approach to represent relevant parts of unstructured patient data. To handle the different medical narratives, we have summarized several possible improvements according to the user feedback and evaluation results.
The computation of three-dimensional flows using unstructured grids

NASA Technical Reports Server (NTRS)

Morgan, K.; Peraire, J.; Peiro, J.; Hassan, O.

1991-01-01

A general method is described for automatically discretizing, into unstructured assemblies of tetrahedra, the three-dimensional solution domains of complex shape which are of interest in practical computational aerodynamics. An algorithm for the solution of the compressible Euler equations which can be implemented on such general unstructured tetrahedral grids is described. This is an explicit cell-vertex scheme which follows a general Taylor-Galerkin philosophy. The approach is employed to compute a transonic inviscid flow over a standard wing and the results are shown to compare favorably with experimental observations. As a more practical demonstration, the method is then applied to the analysis of inviscid flow over a complete modern fighter configuration. The effect of using mesh adaptivity is illustrated when the method is applied to the solution of high speed flow in an engine inlet.
Studies of Plasma Instabilities using Unstructured Discontinuous Galerkin Method with the Two-Fluid Plasma Model

NASA Astrophysics Data System (ADS)

Song, Yang; Srinivasan, Bhuvana

2017-10-01

The discontinuous Galerkin (DG) method has the advantage of resolving shocks and sharp gradients that occur in neutral fluids and plasmas. An unstructured DG code has been developed in this work to study plasma instabilities using the two-fluid plasma model. Unstructured meshes are known to produce small and randomized grid errors compared to traditional structured meshes. Computational tests for Rayleigh-Taylor instabilities in radially-converging flows are performed using the MHD model. Choice of grid geometry is not obvious for simulations of instabilities in these circular configurations. Comparisons of the effects for different grids are made. A 2D magnetic nozzle simulation using the two-fluid plasma model is also performed. A vacuum boundary condition technique is applied to accurately solve the Riemann problem on the edge of the plume.
Intermediate-valence state of the Sm and Eu in SmB 6 and EuCu 2 Si 2 : neutron spectroscopy data and analysis

DOE PAGES

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.; ...

2018-01-11

For this study, magnetic neutron scattering data for Sm (SmB 6, Sm(Y)S) and Eu (EuCu 2Si 2- x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion's valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle ofmore » the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.« less
Intermediate-valence state of the Sm and Eu in SmB 6 and EuCu 2 Si 2 : neutron spectroscopy data and analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.

For this study, magnetic neutron scattering data for Sm (SmB 6, Sm(Y)S) and Eu (EuCu 2Si 2- x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion's valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle ofmore » the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.« less
Learning Long-Range Vision for an Offroad Robot

DTIC Science & Technology

2008-09-01

robot to perceive and navigate in an unstructured natural world is a difficult task. Without learning, navigation systems are short-range and extremely...unsupervised or weakly supervised learning methods are necessary for training general feature representations for natural scenes. The process was...the world looked dark, and Legos when I was weary. iii ABSTRACT Teaching a robot to perceive and navigate in an unstructured natural world is a
WENO schemes on arbitrary mixed-element unstructured meshes in three space dimensions

NASA Astrophysics Data System (ADS)

Tsoutsanis, P.; Titarev, V. A.; Drikakis, D.

2011-02-01

The paper extends weighted essentially non-oscillatory (WENO) methods to three dimensional mixed-element unstructured meshes, comprising tetrahedral, hexahedral, prismatic and pyramidal elements. Numerical results illustrate the convergence rates and non-oscillatory properties of the schemes for various smooth and discontinuous solutions test cases and the compressible Euler equations on various types of grids. Schemes of up to fifth order of spatial accuracy are considered.
Thermal Protection System Cavity Heating for Simplified and Actual Geometries Using Computational Fluid Dynamics Simulations with Unstructured Grids

NASA Technical Reports Server (NTRS)

McCloud, Peter L.

2010-01-01

Thermal Protection System (TPS) Cavity Heating is predicted using Computational Fluid Dynamics (CFD) on unstructured grids for both simplified cavities and actual cavity geometries. Validation was performed using comparisons to wind tunnel experimental results and CFD predictions using structured grids. Full-scale predictions were made for simplified and actual geometry configurations on the Space Shuttle Orbiter in a mission support timeframe.
Implementation of a parallel unstructured Euler solver on the CM-5

NASA Technical Reports Server (NTRS)

Morano, Eric; Mavriplis, D. J.

1995-01-01

An efficient unstructured 3D Euler solver is parallelized on a Thinking Machine Corporation Connection Machine 5, distributed memory computer with vectoring capability. In this paper, the single instruction multiple data (SIMD) strategy is employed through the use of the CM Fortran language and the CMSSL scientific library. The performance of the CMSSL mesh partitioner is evaluated and the overall efficiency of the parallel flow solver is discussed.
Unstructured grids for sonic-boom analysis

NASA Technical Reports Server (NTRS)

Fouladi, Kamran

1993-01-01

A fast and efficient unstructured grid scheme is evaluated for sonic-boom applications. The scheme is used to predict the near-field pressure signatures of a body of revolution at several body lengths below the configuration, and those results are compared with experimental data. The introduction of the 'sonic-boom grid topology' to this scheme make it well suited for sonic-boom applications, thus providing an alternative to conventional multiblock structured grid schemes.
A perspective on unstructured grid flow solvers

NASA Technical Reports Server (NTRS)

Venkatakrishnan, V.

1995-01-01

This survey paper assesses the status of compressible Euler and Navier-Stokes solvers on unstructured grids. Different spatial and temporal discretization options for steady and unsteady flows are discussed. The integration of these components into an overall framework to solve practical problems is addressed. Issues such as grid adaptation, higher order methods, hybrid discretizations and parallel computing are briefly discussed. Finally, some outstanding issues and future research directions are presented.

EMPHASIS/Nevada UTDEM user guide. Version 2.0.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, C. David; Seidel, David Bruce; Pasik, Michael Francis

The Unstructured Time-Domain ElectroMagnetics (UTDEM) portion of the EMPHASIS suite solves Maxwell's equations using finite-element techniques on unstructured meshes. This document provides user-specific information to facilitate the use of the code for applications of interest. UTDEM is a general-purpose code for solving Maxwell's equations on arbitrary, unstructured tetrahedral meshes. The geometries and the meshes thereof are limited only by the patience of the user in meshing and by the available computing resources for the solution. UTDEM solves Maxwell's equations using finite-element method (FEM) techniques on tetrahedral elements using vector, edge-conforming basis functions. EMPHASIS/Nevada Unstructured Time-Domain ElectroMagnetic Particle-In-Cell (UTDEM PIC) ismore » a superset of the capabilities found in UTDEM. It adds the capability to simulate systems in which the effects of free charge are important and need to be treated in a self-consistent manner. This is done by integrating the equations of motion for macroparticles (a macroparticle is an object that represents a large number of real physical particles, all with the same position and momentum) being accelerated by the electromagnetic forces upon the particle (Lorentz force). The motion of these particles results in a current, which is a source for the fields in Maxwell's equations.« less
Photoinduced Reductive Elimination of H2 from the Nitrogenase Dihydride (Janus) State Involves a FeMo-cofactor-H2 Intermediate.

PubMed

Lukoyanov, Dmitriy; Khadka, Nimesh; Dean, Dennis R; Raugei, Simone; Seefeldt, Lance C; Hoffman, Brian M

2017-02-20

N 2 reduction by nitrogenase involves the accumulation of four reducing equivalents at the active site FeMo-cofactor to form a state with two [Fe-H-Fe] bridging hydrides (denoted E 4 (4H), the Janus intermediate), and we recently demonstrated that the enzyme is activated to cleave the N≡N triple bond by the reductive elimination (re) of H 2 from this state. We are exploring a photochemical approach to obtaining atomic-level details of the re activation process. We have shown that, when E 4 (4H) at cryogenic temperatures is subjected to 450 nm irradiation in an EPR cavity, it cleanly undergoes photoinduced re of H 2 to give a reactive doubly reduced intermediate, denoted E 4 (2H)*, which corresponds to the intermediate that would form if thermal dissociative re loss of H 2 preceded N 2 binding. Experiments reported here establish that photoinduced re primarily occurs in two steps. Photolysis of E 4 (4H) generates an intermediate state that undergoes subsequent photoinduced conversion to [E 4 (2H)* + H 2 ]. The experiments, supported by DFT calculations, indicate that the trapped intermediate is an H 2 complex on the ground adiabatic potential energy suface that connects E 4 (4H) with [E 4 (2H)* + H 2 ]. We suggest that this complex, denoted E 4 (H 2 ; 2H), is a thermally populated intermediate in the catalytically central re of H 2 by E 4 (4H) and that N 2 reacts with this complex to complete the activated conversion of [E 4 (4H) + N 2 ] into [E 4 (2N2H) + H 2 ].
Photoinduced Reductive Elimination of H 2 from the Nitrogenase Dihydride (Janus) State Involves a FeMo-cofactor-H 2 Intermediate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lukoyanov, Dmitriy; Khadka, Nimesh; Dean, Dennis R.

N2 reduction by nitrogenase involves the accumulation of four reducing equivalents at the active site FeMo-cofactor to form a state with two [Fe-H-Fe] bridging hydrides (denoted E4(4H), the Janus intermediate), and we recently demonstrated that the enzyme is activated to cleave the N≡N triple bond by the reductive elimination (re) of H2 from this state. We are exploring a photochemical approach to obtaining atomic-level details of the re activation process. We have shown that when E4(4H) at cryogenic temperatures is subjected to 450 nm irradiation in an EPR cavity, it cleanly undergoes photoinduced re of H2 to give a reactivemore » doubly-reduced intermediate, denoted E4(2H)*, which corresponds to the intermediate that would form if thermal dissociative re loss of H2 preceded N2 binding. Experiments reported here establish that photoinduced re occurs in two steps. Photolysis of E4(4H) generates an intermediate state that undergoes subsequent photoinduced conversion to [E4(2H)* + H2]. The experiments, supported by DFT calculation, indicate that the trapped intermediate is an H2 complex on the ground adiabatic potential energy suface that connects E4(4H) with [E4(2H)* + H2]. We suggest this complex, denoted E4(H2; 2H), is a thermally populated intermediate in the catalytically central re of H2 by E4(4H), and that N2 reacts with this complex to complete the activated conversion of [E4(4H) + N2] into [E4(2N2H) + H2].« less
42 CFR 54a.12 - Treatment of intermediate organizations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 42 Public Health 1 2010-10-01 2010-10-01 false Treatment of intermediate organizations. 54a.12... CHARITABLE CHOICE REGULATIONS APPLICABLE TO STATES, LOCAL GOVERNMENTS AND RELIGIOUS ORGANIZATIONS RECEIVING... ABUSE PREVENTION AND TREATMENT SERVICES § 54a.12 Treatment of intermediate organizations. If a...
Photon ratchet intermediate band solar cells

NASA Astrophysics Data System (ADS)

Yoshida, M.; Ekins-Daukes, N. J.; Farrell, D. J.; Phillips, C. C.

2012-06-01

In this paper, we propose an innovative concept for solar power conversion—the "photon ratchet" intermediate band solar cell (IBSC)—which may increase the photovoltaic energy conversion efficiency of IBSCs by increasing the lifetime of charge carriers in the intermediate state. The limiting efficiency calculation for this concept shows that the efficiency can be increased by introducing a fast thermal transition of carriers into a non-emissive state. At 1 sun, the introduction of a "ratchet band" results in an increase of efficiency from 46.8% to 48.5%, due to suppression of entropy generation.
Sexual arousal and desire: interrelations and responses to three modalities of sexual stimuli.

PubMed

Goldey, Katherine L; van Anders, Sari M

2012-09-01

Traditionally, sexual desire is understood to occur spontaneously, but more recent models propose that desire responds to sexual stimuli. To experimentally assess whether sexual stimuli increased sexual desire; to compare how sexual arousal and desire responded to three modalities of sexual stimuli: erotic story, unstructured fantasy, and the Imagined Social Situation Exercise (ISSE). In an online study, participants (128 women, 98 men) were randomly assigned to one of four arousal conditions (ISSE, story, fantasy, or neutral), and then completed desire measures. In the ISSE, participants imagined and wrote about a positive sexual encounter with a self-defined attractive person. Sexual arousal (perceived genital, psychological, and perceived autonomic), anxiety, positive and negative affect, and state sexual desire via self-report measures pre- and post-condition; "trait" desire via the Sexual Desire Inventory post-condition. All three sexual conditions significantly increased sexual arousal and positive affect compared with the neutral condition, with trends for higher arousal to unstructured fantasy than the ISSE or story conditions. Sexual conditions significantly increased scores on state measures of sexual desire. In addition, sexual context influenced measurement of "trait" solitary sexual desire in women, such that women reported significantly higher trait desire after the neutral and ISSE conditions vs. fantasy. Results highlight the responsiveness of sexual desire, problems with measurement of desire as a long-term trait, trade-offs of using the ISSE and other stimuli in sexuality research, and the need to address context in discussions of women's and men's desire. © 2012 International Society for Sexual Medicine.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Aromí, G.; Beavers, C. M.; Sánchez Costa, J.

Crystal-to-crystal transformations have been crucial in the understanding of solid-state processes, since these may be studied in detail by means of single crystal X-ray diffraction (SCXRD) techniques. The description of the mechanisms and potential intermediates of those processes remains very challenging. In fact, solid-state transient states have rarely been observed, at least to a sufficient level of detail. We have investigated the process of guest extrusion from the non-porous molecular material [Fe(bpp)(H 2L)](ClO 4) 2·1.5C 3H 6O (bpp = 2,6-bis(pyrazol-3-yl)pyridine; H 2L = 2,6-bis(5-(2-methoxyphenyl)-pyrazol-3-yl)pyridine; C 3H 6O = acetone), which occurs through ordered diffusion of acetone in a crystal-to-crystal manner,more » leading to dramatic structural changes. The slow kinetics of the transition allows thermal trapping of the system at various intermediate stages. The transiting single crystal can be then examined at these points through synchrotron SCXRD, offering a window upon the mechanism of the transformation at the molecular scale. These experiments have unveiled the development of an ordered intermediate phase, distinct from the initial and the final states, coexisting as the process advances with either of these two phases or, at a certain moment with both of them. The new intermediate phase has been structurally characterized in full detail by SCXRD, providing insights into the mechanism of this diffusion triggered solid-state phenomenon. Lastly, the process has been also followed by calorimetry, optical microscopy, local Raman spectroscopy and powder X-ray diffraction. The discovery and description of an intermediate ordered state in a molecular solid-state transformation is of great interest and will help to understand the mechanistic details and reaction pathways underlying these transformations.« less
34 CFR 403.113 - How does a State allocate funds under the Secondary School Vocational Education Program to area...

Code of Federal Regulations, 2010 CFR

2010-07-01

... School Vocational Education Program to area vocational education schools and intermediate educational... TECHNOLOGY EDUCATION PROGRAM What Kinds of Activities Does the Secretary Assist Under the Basic Programs... intermediate educational agencies? (a) A State shall distribute funds reserved under § 403.112(a) directly to...
Time-resolved vibrational spectroscopy detects protein-based intermediates in the photosynthetic oxygen-evolving cycle.

PubMed

Barry, Bridgette A; Cooper, Ian B; De Riso, Antonio; Brewer, Scott H; Vu, Dung M; Dyer, R Brian

2006-05-09

Photosynthetic oxygen production by photosystem II (PSII) is responsible for the maintenance of aerobic life on earth. The production of oxygen occurs at the PSII oxygen-evolving complex (OEC), which contains a tetranuclear manganese (Mn) cluster. Photo-induced electron transfer events in the reaction center lead to the accumulation of oxidizing equivalents on the OEC. Four sequential photooxidation reactions are required for oxygen production. The oxidizing complex cycles among five oxidation states, called the S(n) states, where n refers to the number of oxidizing equivalents stored. Oxygen release occurs during the S(3)-to-S(0) transition from an unstable intermediate, known as the S(4) state. In this report, we present data providing evidence for the production of an intermediate during each S state transition. These protein-derived intermediates are produced on the microsecond to millisecond time scale and are detected by time-resolved vibrational spectroscopy on the microsecond time scale. Our results suggest that a protein-derived conformational change or proton transfer reaction precedes Mn redox reactions during the S(2)-to-S(3) and S(3)-to-S(0) transitions.
Non-Cooperative Group Decision Support Systems: Problems and Some Solutions.

DTIC Science & Technology

1986-09-01

appears that in these situations the 46 content of the problem and the structure of the problem is " fuzzy ." It requires an active cooperation between the...some unstructured parts will remain. This partial ’unstructurability’ is due to uncertainty, fuzziness , ignorance, and an inability to...according to the Analytic Hierarchy Process ( AHP ) technique (Gui, 1985). The AHP algorithm consists of the following steps; (i) Perform a pairwise comparison
A 3D Unstructured Mesh Euler Solver Based on the Fourth-Order CESE Method

DTIC Science & Technology

2013-06-01

Form 298 (Rev. 8-98) Prescribed by ANSI Std. 239.18 A 3D Unstructured Mesh Euler Solver Based on the Fourth-Order CESE Method David L. Bilyeu ∗1,2...Similarly, the fluxes, f x,y,z i , and their derivatives inside a SE are also discretized by the Taylor series expansion: ∂ Cfx ,y,zi ∂xI∂yJ∂zK∂tL = A
A 3-D CE/SE Navier-Stokes Solver With Unstructured Hexahedral Grid for Computation of Near Field Jet Screech Noise

NASA Technical Reports Server (NTRS)

Loh, Ching Y.; Himansu, Ananda; Hultgren, Lennart S.

2003-01-01

A 3-D space-time CE/SE Navier-Stokes solver using an unstructured hexahedral grid is described and applied to a circular jet screech noise computation. The present numerical results for an underexpanded jet, corresponding to a fully expanded Mach number of 1.42, capture the dominant and nonaxisymmetric 'B' screech mode and are generally in good agreement with existing experiments.
A New Approach to Parallel Dynamic Partitioning for Adaptive Unstructured Meshes

NASA Technical Reports Server (NTRS)

Heber, Gerd; Biswas, Rupak; Gao, Guang R.

1999-01-01

Classical mesh partitioning algorithms were designed for rather static situations, and their straightforward application in a dynamical framework may lead to unsatisfactory results, e.g., excessive data migration among processors. Furthermore, special attention should be paid to their amenability to parallelization. In this paper, a novel parallel method for the dynamic partitioning of adaptive unstructured meshes is described. It is based on a linear representation of the mesh using self-avoiding walks.
Three-dimensional unstructured grid refinement and optimization using edge-swapping

NASA Technical Reports Server (NTRS)

Gandhi, Amar; Barth, Timothy

1993-01-01

This paper presents a three-dimensional (3-D) 'edge-swapping method based on local transformations. This method extends Lawson's edge-swapping algorithm into 3-D. The 3-D edge-swapping algorithm is employed for the purpose of refining and optimizing unstructured meshes according to arbitrary mesh-quality measures. Several criteria including Delaunay triangulations are examined. Extensions from two to three dimensions of several known properties of Delaunay triangulations are also discussed.
RCK: accurate and efficient inference of sequence- and structure-based protein-RNA binding models from RNAcompete data.

PubMed

Orenstein, Yaron; Wang, Yuhao; Berger, Bonnie

2016-06-15

Protein-RNA interactions, which play vital roles in many processes, are mediated through both RNA sequence and structure. CLIP-based methods, which measure protein-RNA binding in vivo, suffer from experimental noise and systematic biases, whereas in vitro experiments capture a clearer signal of protein RNA-binding. Among them, RNAcompete provides binding affinities of a specific protein to more than 240 000 unstructured RNA probes in one experiment. The computational challenge is to infer RNA structure- and sequence-based binding models from these data. The state-of-the-art in sequence models, Deepbind, does not model structural preferences. RNAcontext models both sequence and structure preferences, but is outperformed by GraphProt. Unfortunately, GraphProt cannot detect structural preferences from RNAcompete data due to the unstructured nature of the data, as noted by its developers, nor can it be tractably run on the full RNACompete dataset. We develop RCK, an efficient, scalable algorithm that infers both sequence and structure preferences based on a new k-mer based model. Remarkably, even though RNAcompete data is designed to be unstructured, RCK can still learn structural preferences from it. RCK significantly outperforms both RNAcontext and Deepbind in in vitro binding prediction for 244 RNAcompete experiments. Moreover, RCK is also faster and uses less memory, which enables scalability. While currently on par with existing methods in in vivo binding prediction on a small scale test, we demonstrate that RCK will increasingly benefit from experimentally measured RNA structure profiles as compared to computationally predicted ones. By running RCK on the entire RNAcompete dataset, we generate and provide as a resource a set of protein-RNA structure-based models on an unprecedented scale. Software and models are freely available at http://rck.csail.mit.edu/ bab@mit.edu Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.
Numerical simulation of weakly ionized hypersonic flow over reentry capsules

NASA Astrophysics Data System (ADS)

Scalabrin, Leonardo C.

The mathematical and numerical formulation employed in the development of a new multi-dimensional Computational Fluid Dynamics (CFD) code for the simulation of weakly ionized hypersonic flows in thermo-chemical non-equilibrium over reentry configurations is presented. The flow is modeled using the Navier-Stokes equations modified to include finite-rate chemistry and relaxation rates to compute the energy transfer between different energy modes. The set of equations is solved numerically by discretizing the flowfield using unstructured grids made of any mixture of quadrilaterals and triangles in two-dimensions or hexahedra, tetrahedra, prisms and pyramids in three-dimensions. The partial differential equations are integrated on such grids using the finite volume approach. The fluxes across grid faces are calculated using a modified form of the Steger-Warming Flux Vector Splitting scheme that has low numerical dissipation inside boundary layers. The higher order extension of inviscid fluxes in structured grids is generalized in this work to be used in unstructured grids. Steady state solutions are obtained by integrating the solution over time implicitly. The resulting sparse linear system is solved by using a point implicit or by a line implicit method in which a tridiagonal matrix is assembled by using lines of cells that are formed starting at the wall. An algorithm that assembles these lines using completely general unstructured grids is developed. The code is parallelized to allow simulation of computationally demanding problems. The numerical code is successfully employed in the simulation of several hypersonic entry flows over space capsules as part of its validation process. Important quantities for the aerothermodynamics design of capsules such as aerodynamic coefficients and heat transfer rates are compared to available experimental and flight test data and other numerical results yielding very good agreement. A sensitivity analysis of predicted radiative heating of a space capsule to several thermo-chemical non-equilibrium models is also performed.
EUPDF: Eulerian Monte Carlo Probability Density Function Solver for Applications With Parallel Computing, Unstructured Grids, and Sprays

NASA Technical Reports Server (NTRS)

Raju, M. S.

1998-01-01

The success of any solution methodology used in the study of gas-turbine combustor flows depends a great deal on how well it can model the various complex and rate controlling processes associated with the spray's turbulent transport, mixing, chemical kinetics, evaporation, and spreading rates, as well as convective and radiative heat transfer and other phenomena. The phenomena to be modeled, which are controlled by these processes, often strongly interact with each other at different times and locations. In particular, turbulence plays an important role in determining the rates of mass and heat transfer, chemical reactions, and evaporation in many practical combustion devices. The influence of turbulence in a diffusion flame manifests itself in several forms, ranging from the so-called wrinkled, or stretched, flamelets regime to the distributed combustion regime, depending upon how turbulence interacts with various flame scales. Conventional turbulence models have difficulty treating highly nonlinear reaction rates. A solution procedure based on the composition joint probability density function (PDF) approach holds the promise of modeling various important combustion phenomena relevant to practical combustion devices (such as extinction, blowoff limits, and emissions predictions) because it can account for nonlinear chemical reaction rates without making approximations. In an attempt to advance the state-of-the-art in multidimensional numerical methods, we at the NASA Lewis Research Center extended our previous work on the PDF method to unstructured grids, parallel computing, and sprays. EUPDF, which was developed by M.S. Raju of Nyma, Inc., was designed to be massively parallel and could easily be coupled with any existing gas-phase and/or spray solvers. EUPDF can use an unstructured mesh with mixed triangular, quadrilateral, and/or tetrahedral elements. The application of the PDF method showed favorable results when applied to several supersonic-diffusion flames and spray flames. The EUPDF source code will be available with the National Combustion Code (NCC) as a complete package.
PLUM: Parallel Load Balancing for Unstructured Adaptive Meshes. Degree awarded by Colorado Univ.

NASA Technical Reports Server (NTRS)

Oliker, Leonid

1998-01-01

Dynamic mesh adaption on unstructured grids is a powerful tool for computing large-scale problems that require grid modifications to efficiently resolve solution features. By locally refining and coarsening the mesh to capture physical phenomena of interest, such procedures make standard computational methods more cost effective. Unfortunately, an efficient parallel implementation of these adaptive methods is rather difficult to achieve, primarily due to the load imbalance created by the dynamically-changing nonuniform grid. This requires significant communication at runtime, leading to idle processors and adversely affecting the total execution time. Nonetheless, it is generally thought that unstructured adaptive- grid techniques will constitute a significant fraction of future high-performance supercomputing. Various dynamic load balancing methods have been reported to date; however, most of them either lack a global view of loads across processors or do not apply their techniques to realistic large-scale applications.
Protein-Water and Protein-Buffer Interactions in the Aqueous Solution of an Intrinsically Unstructured Plant Dehydrin: NMR Intensity and DSC Aspects

PubMed Central

Tompa, P.; Bánki, P.; Bokor, M.; Kamasa, P.; Kovács, D.; Lasanda, G.; Tompa, K.

2006-01-01

Proton NMR intensity and differential scanning calorimetry measurements were carried out on an intrinsically unstructured late embryogenesis abundant protein, ERD10, the globular BSA, and various buffer solutions to characterize water and ion binding of proteins by this novel combination of experimental approaches. By quantifying the number of hydration water molecules, the results demonstrate the interaction between the protein and NaCl and between buffer and NaCl on a microscopic level. The findings overall provide direct evidence that the intrinsically unstructured ERD10 not only has a high hydration capacity but can also bind a large amount of charged solute ions. In accord, the dehydration stress function of this protein probably results from its simultaneous action of retaining water in the drying cells and preventing an adverse increase in ionic strength, thus countering deleterious effects such as protein denaturation. PMID:16798808
An Exact Dual Adjoint Solution Method for Turbulent Flows on Unstructured Grids

NASA Technical Reports Server (NTRS)

Nielsen, Eric J.; Lu, James; Park, Michael A.; Darmofal, David L.

2003-01-01

An algorithm for solving the discrete adjoint system based on an unstructured-grid discretization of the Navier-Stokes equations is presented. The method is constructed such that an adjoint solution exactly dual to a direct differentiation approach is recovered at each time step, yielding a convergence rate which is asymptotically equivalent to that of the primal system. The new approach is implemented within a three-dimensional unstructured-grid framework and results are presented for inviscid, laminar, and turbulent flows. Improvements to the baseline solution algorithm, such as line-implicit relaxation and a tight coupling of the turbulence model, are also presented. By storing nearest-neighbor terms in the residual computation, the dual scheme is computationally efficient, while requiring twice the memory of the flow solution. The scheme is expected to have a broad impact on computational problems related to design optimization as well as error estimation and grid adaptation efforts.

Domain Decomposition By the Advancing-Partition Method for Parallel Unstructured Grid Generation

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.; Zagaris, George

2009-01-01

A new method of domain decomposition has been developed for generating unstructured grids in subdomains either sequentially or using multiple computers in parallel. Domain decomposition is a crucial and challenging step for parallel grid generation. Prior methods are generally based on auxiliary, complex, and computationally intensive operations for defining partition interfaces and usually produce grids of lower quality than those generated in single domains. The new technique, referred to as "Advancing Partition," is based on the Advancing-Front method, which partitions a domain as part of the volume mesh generation in a consistent and "natural" way. The benefits of this approach are: 1) the process of domain decomposition is highly automated, 2) partitioning of domain does not compromise the quality of the generated grids, and 3) the computational overhead for domain decomposition is minimal. The new method has been implemented in NASA's unstructured grid generation code VGRID.
Unstructured viscous grid generation by advancing-front method

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar

1993-01-01

A new method of generating unstructured triangular/tetrahedral grids with high-aspect-ratio cells is proposed. The method is based on new grid-marching strategy referred to as 'advancing-layers' for construction of highly stretched cells in the boundary layer and the conventional advancing-front technique for generation of regular, equilateral cells in the inviscid-flow region. Unlike the existing semi-structured viscous grid generation techniques, the new procedure relies on a totally unstructured advancing-front grid strategy resulting in a substantially enhanced grid flexibility and efficiency. The method is conceptually simple but powerful, capable of producing high quality viscous grids for complex configurations with ease. A number of two-dimensional, triangular grids are presented to demonstrate the methodology. The basic elements of the method, however, have been primarily designed with three-dimensional problems in mind, making it extendible for tetrahedral, viscous grid generation.
A Robust and Scalable Software Library for Parallel Adaptive Refinement on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Lou, John Z.; Norton, Charles D.; Cwik, Thomas A.

1999-01-01

The design and implementation of Pyramid, a software library for performing parallel adaptive mesh refinement (PAMR) on unstructured meshes, is described. This software library can be easily used in a variety of unstructured parallel computational applications, including parallel finite element, parallel finite volume, and parallel visualization applications using triangular or tetrahedral meshes. The library contains a suite of well-designed and efficiently implemented modules that perform operations in a typical PAMR process. Among these are mesh quality control during successive parallel adaptive refinement (typically guided by a local-error estimator), parallel load-balancing, and parallel mesh partitioning using the ParMeTiS partitioner. The Pyramid library is implemented in Fortran 90 with an interface to the Message-Passing Interface (MPI) library, supporting code efficiency, modularity, and portability. An EM waveguide filter application, adaptively refined using the Pyramid library, is illustrated.
Discrete Adjoint-Based Design for Unsteady Turbulent Flows On Dynamic Overset Unstructured Grids

NASA Technical Reports Server (NTRS)

Nielsen, Eric J.; Diskin, Boris

2012-01-01

A discrete adjoint-based design methodology for unsteady turbulent flows on three-dimensional dynamic overset unstructured grids is formulated, implemented, and verified. The methodology supports both compressible and incompressible flows and is amenable to massively parallel computing environments. The approach provides a general framework for performing highly efficient and discretely consistent sensitivity analysis for problems involving arbitrary combinations of overset unstructured grids which may be static, undergoing rigid or deforming motions, or any combination thereof. General parent-child motions are also accommodated, and the accuracy of the implementation is established using an independent verification based on a complex-variable approach. The methodology is used to demonstrate aerodynamic optimizations of a wind turbine geometry, a biologically-inspired flapping wing, and a complex helicopter configuration subject to trimming constraints. The objective function for each problem is successfully reduced and all specified constraints are satisfied.
Single-Molecule FRET Spectroscopy and the Polymer Physics of Unfolded and Intrinsically Disordered Proteins.

PubMed

Schuler, Benjamin; Soranno, Andrea; Hofmann, Hagen; Nettels, Daniel

2016-07-05

The properties of unfolded proteins have long been of interest because of their importance to the protein folding process. Recently, the surprising prevalence of unstructured regions or entirely disordered proteins under physiological conditions has led to the realization that such intrinsically disordered proteins can be functional even in the absence of a folded structure. However, owing to their broad conformational distributions, many of the properties of unstructured proteins are difficult to describe with the established concepts of structural biology. We have thus seen a reemergence of polymer physics as a versatile framework for understanding their structure and dynamics. An important driving force for these developments has been single-molecule spectroscopy, as it allows structural heterogeneity, intramolecular distance distributions, and dynamics to be quantified over a wide range of timescales and solution conditions. Polymer concepts provide an important basis for relating the physical properties of unstructured proteins to folding and function.
Parallel volume ray-casting for unstructured-grid data on distributed-memory architectures

NASA Technical Reports Server (NTRS)

Ma, Kwan-Liu

1995-01-01

As computing technology continues to advance, computational modeling of scientific and engineering problems produces data of increasing complexity: large in size and unstructured in shape. Volume visualization of such data is a challenging problem. This paper proposes a distributed parallel solution that makes ray-casting volume rendering of unstructured-grid data practical. Both the data and the rendering process are distributed among processors. At each processor, ray-casting of local data is performed independent of the other processors. The global image composing processes, which require inter-processor communication, are overlapped with the local ray-casting processes to achieve maximum parallel efficiency. This algorithm differs from previous ones in four ways: it is completely distributed, less view-dependent, reasonably scalable, and flexible. Without using dynamic load balancing, test results on the Intel Paragon using from two to 128 processors show, on average, about 60% parallel efficiency.
Population-level mating patterns and fluctuating asymmetry in swordtail hybrids

NASA Astrophysics Data System (ADS)

Culumber, Zachary W.; Rosenthal, Gil G.

2013-08-01

Morphological symmetry is a correlate of fitness-related traits or even a direct target of mate choice in a variety of taxa. In these taxa, when females discriminate among potential mates, increased selection on males should reduce fluctuating asymmetry (FA). Hybrid populations of the swordtails Xiphophorus birchmanni and Xiphophorus malinche vary from panmictic (unstructured) to highly structured, in which reproductive isolation is maintained among hybrids and parental species. We predicted that FA in flanking vertical bars used in sexual signalling should be lower in structured populations, where non-random mating patterns are observed. FA in vertical bars was markedly lower in structured populations than in parental and unstructured hybrid populations. There was no difference in FA between parentals and hybrids, suggesting that hybridisation does not directly affect FA. Rather, variation in FA likely results from contrasting mating patterns in unstructured and structured populations.
An effective lattice Boltzmann flux solver on arbitrarily unstructured meshes

NASA Astrophysics Data System (ADS)

Wu, Qi-Feng; Shu, Chang; Wang, Yan; Yang, Li-Ming

2018-05-01

The recently proposed lattice Boltzmann flux solver (LBFS) is a new approach for the simulation of incompressible flow problems. It applies the finite volume method (FVM) to discretize the governing equations, and the flux at the cell interface is evaluated by local reconstruction of lattice Boltzmann solution from macroscopic flow variables at cell centers. In the previous application of the LBFS, the structured meshes have been commonly employed, which may cause inconvenience for problems with complex geometries. In this paper, the LBFS is extended to arbitrarily unstructured meshes for effective simulation of incompressible flows. Two test cases, the lid-driven flow in a triangular cavity and flow around a circular cylinder, are carried out for validation. The obtained results are compared with the data available in the literature. Good agreement has been achieved, which demonstrates the effectiveness and reliability of the LBFS in simulating flows on arbitrarily unstructured meshes.
Workspace Safe Operation of a Force- or Impedance-Controlled Robot

NASA Technical Reports Server (NTRS)

Abdallah, Muhammad E. (Inventor); Hargrave, Brian (Inventor); Strawser, Philip A. (Inventor); Yamokoski, John D. (Inventor)

2013-01-01

A method of controlling a robotic manipulator of a force- or impedance-controlled robot within an unstructured workspace includes imposing a saturation limit on a static force applied by the manipulator to its surrounding environment, and may include determining a contact force between the manipulator and an object in the unstructured workspace, and executing a dynamic reflex when the contact force exceeds a threshold to thereby alleviate an inertial impulse not addressed by the saturation limited static force. The method may include calculating a required reflex torque to be imparted by a joint actuator to a robotic joint. A robotic system includes a robotic manipulator having an unstructured workspace and a controller that is electrically connected to the manipulator, and which controls the manipulator using force- or impedance-based commands. The controller, which is also disclosed herein, automatically imposes the saturation limit and may execute the dynamic reflex noted above.
Numerical approach for unstructured quantum key distribution

PubMed Central

Coles, Patrick J.; Metodiev, Eric M.; Lütkenhaus, Norbert

2016-01-01

Quantum key distribution (QKD) allows for communication with security guaranteed by quantum theory. The main theoretical problem in QKD is to calculate the secret key rate for a given protocol. Analytical formulas are known for protocols with symmetries, since symmetry simplifies the analysis. However, experimental imperfections break symmetries, hence the effect of imperfections on key rates is difficult to estimate. Furthermore, it is an interesting question whether (intentionally) asymmetric protocols could outperform symmetric ones. Here we develop a robust numerical approach for calculating the key rate for arbitrary discrete-variable QKD protocols. Ultimately this will allow researchers to study ‘unstructured' protocols, that is, those that lack symmetry. Our approach relies on transforming the key rate calculation to the dual optimization problem, which markedly reduces the number of parameters and hence the calculation time. We illustrate our method by investigating some unstructured protocols for which the key rate was previously unknown. PMID:27198739
Multi-Resolution Unstructured Grid-Generation for Geophysical Applications on the Sphere

NASA Technical Reports Server (NTRS)

Engwirda, Darren

2015-01-01

An algorithm for the generation of non-uniform unstructured grids on ellipsoidal geometries is described. This technique is designed to generate high quality triangular and polygonal meshes appropriate for general circulation modelling on the sphere, including applications to atmospheric and ocean simulation, and numerical weather predication. Using a recently developed Frontal-Delaunay-refinement technique, a method for the construction of high-quality unstructured ellipsoidal Delaunay triangulations is introduced. A dual polygonal grid, derived from the associated Voronoi diagram, is also optionally generated as a by-product. Compared to existing techniques, it is shown that the Frontal-Delaunay approach typically produces grids with near-optimal element quality and smooth grading characteristics, while imposing relatively low computational expense. Initial results are presented for a selection of uniform and non-uniform ellipsoidal grids appropriate for large-scale geophysical applications. The use of user-defined mesh-sizing functions to generate smoothly graded, non-uniform grids is discussed.
Assessment of the Unstructured Grid Software TetrUSS for Drag Prediction of the DLR-F4 Configuration

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.; Frink, Neal T.

2002-01-01

An application of the NASA unstructured grid software system TetrUSS is presented for the prediction of aerodynamic drag on a transport configuration. The paper briefly describes the underlying methodology and summarizes the results obtained on the DLR-F4 transport configuration recently presented in the first AIAA computational fluid dynamics (CFD) Drag Prediction Workshop. TetrUSS is a suite of loosely coupled unstructured grid CFD codes developed at the NASA Langley Research Center. The meshing approach is based on the advancing-front and the advancing-layers procedures. The flow solver employs a cell-centered, finite volume scheme for solving the Reynolds Averaged Navier-Stokes equations on tetrahedral grids. For the present computations, flow in the viscous sublayer has been modeled with an analytical wall function. The emphasis of the paper is placed on the practicality of the methodology for accurately predicting aerodynamic drag data.
A matrix-free implicit unstructured multigrid finite volume method for simulating structural dynamics and fluid structure interaction

NASA Astrophysics Data System (ADS)

Lv, X.; Zhao, Y.; Huang, X. Y.; Xia, G. H.; Su, X. H.

2007-07-01

A new three-dimensional (3D) matrix-free implicit unstructured multigrid finite volume (FV) solver for structural dynamics is presented in this paper. The solver is first validated using classical 2D and 3D cantilever problems. It is shown that very accurate predictions of the fundamental natural frequencies of the problems can be obtained by the solver with fast convergence rates. This method has been integrated into our existing FV compressible solver [X. Lv, Y. Zhao, et al., An efficient parallel/unstructured-multigrid preconditioned implicit method for simulating 3d unsteady compressible flows with moving objects, Journal of Computational Physics 215(2) (2006) 661-690] based on the immersed membrane method (IMM) [X. Lv, Y. Zhao, et al., as mentioned above]. Results for the interaction between the fluid and an immersed fixed-free cantilever are also presented to demonstrate the potential of this integrated fluid-structure interaction approach.
Russian Compliance with the Intermediate Range Nuclear Forces (INF) Treaty: Background and Issues for Congress

DTIC Science & Technology

2017-01-27

Russian Compliance with the Intermediate Range Nuclear Forces (INF) Treaty: Background and Issues for Congress Amy F. Woolf Specialist in... Nuclear Weapons Policy January 27, 2017 Congressional Research Service 7-5700 www.crs.gov R43832 Russian Compliance with the Intermediate Range... Nuclear Forces (INF) Treaty Congressional Research Service Summary The United States and Soviet Union signed the Intermediate-Range Nuclear Forces
Characterization of two distinct beta2-microglobulin unfolding intermediates that may lead to amyloid fibrils of different morphology.

PubMed

Armen, Roger S; Daggett, Valerie

2005-12-13

The self-assembly of beta(2)-microglobulin into fibrils leads to dialysis-related amyloidosis. pH-mediated partial unfolding is required for the formation of the amyloidogenic intermediate that then self-assembles into amyloid fibrils. Two partially folded intermediates of beta(2)-microglobulin have been identified experimentally and linked to the formation of fibrils of distinct morphology, yet it remains difficult to characterize these partially unfolded states at high resolution using experimental approaches. Consequently, we have performed molecular dynamics simulations at neutral and low pH to determine the structures of these partially unfolded amyloidogenic intermediates. In the low-pH simulations, we observed the formation of alpha-sheet structure, which was first proposed by Pauling and Corey. Multiple simulations were performed, and two distinct intermediate state ensembles were identified that may account for the different fibril morphologies. The predominant early unfolding intermediate was nativelike in structure, in agreement with previous NMR studies. The late unfolding intermediate was significantly disordered, but it maintained an extended elongated structure, with hydrophobic clusters and residual alpha-extended chain strands in specific regions of the sequence that map to amyloidogenic peptides. We propose that the formation of alpha-sheet facilitates self-assembly into partially unfolded prefibrillar amyloidogenic intermediates.
Limiting similarity and niche theory for structured populations.

PubMed

Szilágyi, András; Meszéna, Géza

2009-05-07

We develop the theory of limiting similarity and niche for structured populations with finite number of individual states (i-state). In line with a previously published theory for unstructured populations, the niche of a species is specified by the impact and sensitivity niche vectors. They describe the population's impact on and sensitivity towards the variables involved in the population regulation. Robust coexistence requires sufficient segregation of the impact, as well as of the sensitivity niche vectors. Connection between the population-level impact and sensitivity and the impact/sensitivity of the specific i-states is developed. Each i-state contributes to the impact of the population proportional to its frequency in the population. Sensitivity of the population is composed of the sensitivity of the rates of demographic transitions, weighted by the frequency and by the reproductive value of the initial and final i-states of the transition, respectively. Coexistence in a multi-patch environment is studied. This analysis is interpreted as spatial niche segregation.
Observing a late folding intermediate of Ubiquitin at atomic resolution by NMR

PubMed Central

Surana, Parag

2016-01-01

Abstract The study of intermediates in the protein folding pathway provides a wealth of information about the energy landscape. The intermediates also frequently initiate pathogenic fibril formations. While observing the intermediates is difficult due to their transient nature, extreme conditions can partially unfold the proteins and provide a glimpse of the intermediate states. Here, we observe the high resolution structure of a hydrophobic core mutant of Ubiquitin at an extreme acidic pH by nuclear magnetic resonance (NMR) spectroscopy. In the structure, the native secondary and tertiary structure is conserved for a major part of the protein. However, a long loop between the beta strands β3 and β5 is partially unfolded. The altered structure is supported by fluorescence data and the difference in free energies between the native state and the intermediate is reflected in the denaturant induced melting curves. The unfolded region includes amino acids that are critical for interaction with cofactors as well as for assembly of poly‐Ubiquitin chains. The structure at acidic pH resembles a late folding intermediate of Ubiquitin and indicates that upon stabilization of the protein's core, the long loop converges on the core in the final step of the folding process. PMID:27111887
GFP's Mechanical Intermediate States

PubMed Central

Saeger, John; Hytönen, Vesa P.; Klotzsch, Enrico; Vogel, Viola

2012-01-01

Green fluorescent protein (GFP) mutants have become the most widely used fluorescence markers in the life sciences, and although they are becoming increasingly popular as mechanical force or strain probes, there is little direct information on how their fluorescence changes when mechanically stretched. Here we derive high-resolution structural models of the mechanical intermediate states of stretched GFP using steered molecular dynamics (SMD) simulations. These structures were used to produce mutants of EGFP and EYFP that mimic GFP's different mechanical intermediates. A spectroscopic analysis revealed that a population of EGFP molecules with a missing N-terminal α-helix was significantly dimmed, while the fluorescence lifetime characteristic of the anionic chromophore state remained unaffected. This suggests a mechanism how N-terminal deletions can switch the protonation state of the chromophore, and how the fluorescence of GFP molecules in response to mechanical disturbance might be turned off. PMID:23118864
Development and acceleration of unstructured mesh-based cfd solver

NASA Astrophysics Data System (ADS)

Emelyanov, V.; Karpenko, A.; Volkov, K.

2017-06-01

The study was undertaken as part of a larger effort to establish a common computational fluid dynamics (CFD) code for simulation of internal and external flows and involves some basic validation studies. The governing equations are solved with ¦nite volume code on unstructured meshes. The computational procedure involves reconstruction of the solution in each control volume and extrapolation of the unknowns to find the flow variables on the faces of control volume, solution of Riemann problem for each face of the control volume, and evolution of the time step. The nonlinear CFD solver works in an explicit time-marching fashion, based on a three-step Runge-Kutta stepping procedure. Convergence to a steady state is accelerated by the use of geometric technique and by the application of Jacobi preconditioning for high-speed flows, with a separate low Mach number preconditioning method for use with low-speed flows. The CFD code is implemented on graphics processing units (GPUs). Speedup of solution on GPUs with respect to solution on central processing units (CPU) is compared with the use of different meshes and different methods of distribution of input data into blocks. The results obtained provide promising perspective for designing a GPU-based software framework for applications in CFD.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Dai, Jin; He, Jianfeng, E-mail: Antti.Niemi@physics.uu.se, E-mail: hjf@bit.edu.cn; Niemi, Antti J., E-mail: Antti.Niemi@physics.uu.se, E-mail: hjf@bit.edu.cn

The Landau-Ginzburg-Wilson paradigm is proposed as a framework, to investigate the conformational landscape of intrinsically unstructured proteins. A universal Cα-trace Landau free energy is deduced from general symmetry considerations, with the ensuing all-atom structure modeled using publicly available reconstruction programs Pulchra and Scwrl. As an example, the conformational stability of an amyloid precursor protein intra-cellular domain (AICD) is inspected; the reference conformation is the crystallographic structure with code 3DXC in Protein Data Bank (PDB) that describes a heterodimer of AICD and a nuclear multi-domain adaptor protein Fe65. Those conformations of AICD that correspond to local or near-local minima of themore » Landau free energy are identified. For this, the response of the original 3DXC conformation to variations in the ambient temperature is investigated, using the Glauber algorithm. The conclusion is that in isolation the AICD conformation in 3DXC must be unstable. A family of degenerate conformations that minimise the Landau free energy is identified, and it is proposed that the native state of an isolated AICD is a superposition of these conformations. The results are fully in line with the presumed intrinsically unstructured character of isolated AICD and should provide a basis for a systematic analysis of AICD structure in future NMR experiments.« less

Grid vs Mesh: The case of Hyper-resolution Modeling in Urban Landscapes

NASA Astrophysics Data System (ADS)

Grimley, L. E.; Tijerina, D.; Khanam, M.; Tiernan, E. D.; Frazier, N.; Ogden, F. L.; Steinke, R. C.; Maxwell, R. M.; Cohen, S.

2017-12-01

In this study, the relative performance of ADHydro and GSSHA was analyzed for a small and large rainfall event in an urban watershed called Dead Run near Baltimore, Maryland. ADHydro is a physics-based, distributed, hydrologic model that uses an unstructured mesh and operates in a high performance computing environment. The Gridded Surface/Subsurface Hydrological Analysis (GSSHA) model, which is maintained by the US Army Corps of Engineers, is a physics-based, distributed, hydrologic model that incorporates subsurface utilities and uses a structured mesh. A large portion of the work served as alpha-testing of ADHydro, which is under development by the CI-WATER modeling team at the University of Wyoming. Triangular meshes at variable resolutions were created to assess the sensitivity of ADHydro to changes in resolution and test the model's ability to handle a complicated urban routing network with structures present. ADHydro was compared with GSSHA which does not have the flexibility of an unstructured grid but does incorporate the storm drainage network. The modelled runoff hydrographs were compared to observed United States Geological Survey (USGS) stream gage data. The objective of this study was to analyze the effects of mesh type and resolution using ADHydro and GSSHA in simulations of an urban watershed.
Conformational landscape of an amyloid intra-cellular domain and Landau-Ginzburg-Wilson paradigm in protein dynamics

NASA Astrophysics Data System (ADS)

Dai, Jin; Niemi, Antti J.; He, Jianfeng

2016-07-01

The Landau-Ginzburg-Wilson paradigm is proposed as a framework, to investigate the conformational landscape of intrinsically unstructured proteins. A universal Cα-trace Landau free energy is deduced from general symmetry considerations, with the ensuing all-atom structure modeled using publicly available reconstruction programs Pulchra and Scwrl. As an example, the conformational stability of an amyloid precursor protein intra-cellular domain (AICD) is inspected; the reference conformation is the crystallographic structure with code 3DXC in Protein Data Bank (PDB) that describes a heterodimer of AICD and a nuclear multi-domain adaptor protein Fe65. Those conformations of AICD that correspond to local or near-local minima of the Landau free energy are identified. For this, the response of the original 3DXC conformation to variations in the ambient temperature is investigated, using the Glauber algorithm. The conclusion is that in isolation the AICD conformation in 3DXC must be unstable. A family of degenerate conformations that minimise the Landau free energy is identified, and it is proposed that the native state of an isolated AICD is a superposition of these conformations. The results are fully in line with the presumed intrinsically unstructured character of isolated AICD and should provide a basis for a systematic analysis of AICD structure in future NMR experiments.
Large-Scale Parallel Viscous Flow Computations using an Unstructured Multigrid Algorithm

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.

1999-01-01

The development and testing of a parallel unstructured agglomeration multigrid algorithm for steady-state aerodynamic flows is discussed. The agglomeration multigrid strategy uses a graph algorithm to construct the coarse multigrid levels from the given fine grid, similar to an algebraic multigrid approach, but operates directly on the non-linear system using the FAS (Full Approximation Scheme) approach. The scalability and convergence rate of the multigrid algorithm are examined on the SGI Origin 2000 and the Cray T3E. An argument is given which indicates that the asymptotic scalability of the multigrid algorithm should be similar to that of its underlying single grid smoothing scheme. For medium size problems involving several million grid points, near perfect scalability is obtained for the single grid algorithm, while only a slight drop-off in parallel efficiency is observed for the multigrid V- and W-cycles, using up to 128 processors on the SGI Origin 2000, and up to 512 processors on the Cray T3E. For a large problem using 25 million grid points, good scalability is observed for the multigrid algorithm using up to 1450 processors on a Cray T3E, even when the coarsest grid level contains fewer points than the total number of processors.
Use of CAS in Secondary School: A Factor Influencing the Transition to University-Level Mathematics?

ERIC Educational Resources Information Center

Varsavsky, Cristina

2012-01-01

Australian secondary school systems offer three levels of senior (year 12) mathematics studies, none of them compulsory: elementary, intermediate and advanced. The intermediate and advanced studies prepare students for further mathematics studies at university level. In the state of Victoria, there are two versions of intermediate mathematics: one…
Third-order accurate conservative method on unstructured meshes for gasdynamic simulations

NASA Astrophysics Data System (ADS)

Shirobokov, D. A.

2017-04-01

A third-order accurate finite-volume method on unstructured meshes is proposed for solving viscous gasdynamic problems. The method is described as applied to the advection equation. The accuracy of the method is verified by computing the evolution of a vortex on meshes of various degrees of detail with variously shaped cells. Additionally, unsteady flows around a cylinder and a symmetric airfoil are computed. The numerical results are presented in the form of plots and tables.
EMPHASIS(TM)/Nevada UTDEM User Guide Version 2.1.1.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, C. David; Pasik, Michael F.; Pointon, Timothy D.

The Unstructured Time - Domain ElectroMagnetics (UTDEM) portion of the EMPHASIS suite solves Maxwell's equations using finite - element techniques on unstructured meshes. This document provides user - specific information to facilitate the use of the code for ap plications of interest. Acknowledgement The authors would like to thank all of those individuals who have helped to bring EMPHASIS/Nevada to the point it is today, including Bill Bohnhoff, Rich Drake, and all of the NEVADA code team.
Unstructured Polyhedral Mesh Thermal Radiation Diffusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Palmer, T.S.; Zika, M.R.; Madsen, N.K.

2000-07-27

Unstructured mesh particle transport and diffusion methods are gaining wider acceptance as mesh generation, scientific visualization and linear solvers improve. This paper describes an algorithm that is currently being used in the KULL code at Lawrence Livermore National Laboratory to solve the radiative transfer equations. The algorithm employs a point-centered diffusion discretization on arbitrary polyhedral meshes in 3D. We present the results of a few test problems to illustrate the capabilities of the radiation diffusion module.
Unstructured 3D Delaunay mesh generation applied to planes, trains and automobiles

NASA Technical Reports Server (NTRS)

Blake, Kenneth R.; Spragle, Gregory S.

1993-01-01

Technical issues associated with domain-tessellation production, including initial boundary node triangulation and volume mesh refinement, are presented for the 'TGrid' 3D Delaunay unstructured grid generation program. The approach employed is noted to be capable of preserving predefined triangular surface facets in the final tessellation. The capabilities of the approach are demonstrated by generating grids about an entire fighter aircraft configuration, a train, and a wind tunnel model of an automobile.
Solution algorithms for the two-dimensional Euler equations on unstructured meshes

NASA Technical Reports Server (NTRS)

Whitaker, D. L.; Slack, David C.; Walters, Robert W.

1990-01-01

The objective of the study was to analyze implicit techniques employed in structured grid algorithms for solving two-dimensional Euler equations and extend them to unstructured solvers in order to accelerate convergence rates. A comparison is made between nine different algorithms for both first-order and second-order accurate solutions. Higher-order accuracy is achieved by using multidimensional monotone linear reconstruction procedures. The discussion is illustrated by results for flow over a transonic circular arc.
elsA-Hybrid: an all-in-one structured/unstructured solver for the simulation of internal and external flows. Application to turbomachinery

NASA Astrophysics Data System (ADS)

de la Llave Plata, M.; Couaillier, V.; Le Pape, M.-C.; Marmignon, C.; Gazaix, M.

2013-03-01

This paper reports recent work on the extension of the multiblock structured solver elsA to deal with hybrid grids. The new hybrid-grid solver is called elsA-H (elsA-Hybrid), is based on the investigation of a new unstructured-grid module has been built within the original elsA CFD (computational fluid dynamics) system. The implementation benefits from the flexibility of the object-oriented design. The aim of elsA-H is to take advantage of the full potential of structured solvers and unstructured mesh generation by allowing any type of grid to be used within the same simulation process. The main challenge lies in the numerical treatment of the hybrid-grid interfaces where blocks of different type meet. In particular, one must pay attention to the transfer of information across these boundaries, so that the accuracy of the numerical scheme is preserved and flux conservation is guaranteed. In this paper, the numerical approach allowing to achieve this is presented. A comparison between the hybrid and the structured-grid methods is also carried out by considering a fully hexahedral multiblock mesh for which a few blocks have been transformed into unstructured. The performance of elsA-H for the simulation of internal flows will be demonstrated on a number of turbomachinery configurations.
Coronary artery disease risk assessment from unstructured electronic health records using text mining.

PubMed

Jonnagaddala, Jitendra; Liaw, Siaw-Teng; Ray, Pradeep; Kumar, Manish; Chang, Nai-Wen; Dai, Hong-Jie

2015-12-01

Coronary artery disease (CAD) often leads to myocardial infarction, which may be fatal. Risk factors can be used to predict CAD, which may subsequently lead to prevention or early intervention. Patient data such as co-morbidities, medication history, social history and family history are required to determine the risk factors for a disease. However, risk factor data are usually embedded in unstructured clinical narratives if the data is not collected specifically for risk assessment purposes. Clinical text mining can be used to extract data related to risk factors from unstructured clinical notes. This study presents methods to extract Framingham risk factors from unstructured electronic health records using clinical text mining and to calculate 10-year coronary artery disease risk scores in a cohort of diabetic patients. We developed a rule-based system to extract risk factors: age, gender, total cholesterol, HDL-C, blood pressure, diabetes history and smoking history. The results showed that the output from the text mining system was reliable, but there was a significant amount of missing data to calculate the Framingham risk score. A systematic approach for understanding missing data was followed by implementation of imputation strategies. An analysis of the 10-year Framingham risk scores for coronary artery disease in this cohort has shown that the majority of the diabetic patients are at moderate risk of CAD. Copyright © 2015 Elsevier Inc. All rights reserved.
Simulating hydrodynamics and ice cover in Lake Erie using an unstructured grid model

NASA Astrophysics Data System (ADS)

Fujisaki-Manome, A.; Wang, J.

2016-02-01

An unstructured grid Finite-Volume Coastal Ocean Model (FVCOM) is applied to Lake Erie to simulate seasonal ice cover. The model is coupled with an unstructured-grid, finite-volume version of the Los Alamos Sea Ice Model (UG-CICE). We replaced the original 2-time-step Euler forward scheme in time integration by the central difference (i.e., leapfrog) scheme to assure a neutrally inertial stability. The modified version of FVCOM coupled with the ice model is applied to the shallow freshwater lake in this study using unstructured grids to represent the complicated coastline in the Laurentian Great Lakes and refining the spatial resolution locally. We conducted multi-year simulations in Lake Erie from 2002 to 2013. The results were compared with the observed ice extent, water surface temperature, ice thickness, currents, and water temperature profiles. Seasonal and interannual variation of ice extent and water temperature was captured reasonably, while the modeled thermocline was somewhat diffusive. The modeled ice thickness tends to be systematically thinner than the observed values. The modeled lake currents compared well with measurements obtained from an Acoustic Doppler Current Profiler located in the deep part of the lake, whereas the simulated currents deviated from measurements near the surface, possibly due to the model's inability to reproduce the sharp thermocline during the summer and the lack of detailed representation of offshore wind fields in the interpolated meteorological forcing.
Advanced Computational Aeroacoustics Methods for Fan Noise Prediction

NASA Technical Reports Server (NTRS)

Envia, Edmane (Technical Monitor); Tam, Christopher

2003-01-01

Direct computation of fan noise is presently not possible. One of the major difficulties is the geometrical complexity of the problem. In the case of fan noise, the blade geometry is critical to the loading on the blade and hence the intensity of the radiated noise. The precise geometry must be incorporated into the computation. In computational fluid dynamics (CFD), there are two general ways to handle problems with complex geometry. One way is to use unstructured grids. The other is to use body fitted overset grids. In the overset grid method, accurate data transfer is of utmost importance. For acoustic computation, it is not clear that the currently used data transfer methods are sufficiently accurate as not to contaminate the very small amplitude acoustic disturbances. In CFD, low order schemes are, invariably, used in conjunction with unstructured grids. However, low order schemes are known to be numerically dispersive and dissipative. dissipative errors are extremely undesirable for acoustic wave problems. The objective of this project is to develop a high order unstructured grid Dispersion-Relation-Preserving (DRP) scheme. would minimize numerical dispersion and dissipation errors. contains the results of the funded portion of the project. scheme on an unstructured grid has been developed. constructed in the wave number space. The characteristics of the scheme can be improved by the inclusion of additional constraints. Stability of the scheme has been investigated. Stability can be improved by adopting the upwinding strategy.
Transonic Drag Prediction Using an Unstructured Multigrid Solver

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.; Levy, David W.

2001-01-01

This paper summarizes the results obtained with the NSU-3D unstructured multigrid solver for the AIAA Drag Prediction Workshop held in Anaheim, CA, June 2001. The test case for the workshop consists of a wing-body configuration at transonic flow conditions. Flow analyses for a complete test matrix of lift coefficient values and Mach numbers at a constant Reynolds number are performed, thus producing a set of drag polars and drag rise curves which are compared with experimental data. Results were obtained independently by both authors using an identical baseline grid and different refined grids. Most cases were run in parallel on commodity cluster-type machines while the largest cases were run on an SGI Origin machine using 128 processors. The objective of this paper is to study the accuracy of the subject unstructured grid solver for predicting drag in the transonic cruise regime, to assess the efficiency of the method in terms of convergence, cpu time, and memory, and to determine the effects of grid resolution on this predictive ability and its computational efficiency. A good predictive ability is demonstrated over a wide range of conditions, although accuracy was found to degrade for cases at higher Mach numbers and lift values where increasing amounts of flow separation occur. The ability to rapidly compute large numbers of cases at varying flow conditions using an unstructured solver on inexpensive clusters of commodity computers is also demonstrated.
The Tera Multithreaded Architecture and Unstructured Meshes

NASA Technical Reports Server (NTRS)

Bokhari, Shahid H.; Mavriplis, Dimitri J.

1998-01-01

The Tera Multithreaded Architecture (MTA) is a new parallel supercomputer currently being installed at San Diego Supercomputing Center (SDSC). This machine has an architecture quite different from contemporary parallel machines. The computational processor is a custom design and the machine uses hardware to support very fine grained multithreading. The main memory is shared, hardware randomized and flat. These features make the machine highly suited to the execution of unstructured mesh problems, which are difficult to parallelize on other architectures. We report the results of a study carried out during July-August 1998 to evaluate the execution of EUL3D, a code that solves the Euler equations on an unstructured mesh, on the 2 processor Tera MTA at SDSC. Our investigation shows that parallelization of an unstructured code is extremely easy on the Tera. We were able to get an existing parallel code (designed for a shared memory machine), running on the Tera by changing only the compiler directives. Furthermore, a serial version of this code was compiled to run in parallel on the Tera by judicious use of directives to invoke the "full/empty" tag bits of the machine to obtain synchronization. This version achieves 212 and 406 Mflop/s on one and two processors respectively, and requires no attention to partitioning or placement of data issues that would be of paramount importance in other parallel architectures.
Breaking America’s Dependence on Foreign…Molybdenum

PubMed Central

Einstein, Andrew J.

2009-01-01

Brief Unstructured Abstract Approximately 9 million nuclear cardiology studies performed each year in the United States employ technetium-99m, which is produced from the decay of molybdenum-99. The fragility of the worldwide technetium-99m supply chain has been underscored by current shortages caused by an unplanned shutdown of Europe’s largest reactor. The majority of the United States’ supply derives from a reactor in Canada nearing the end of its lifespan, whose planned replacements have been recently cancelled. In this article, the clinical importance of technetium-99m and our tenuous dependence on foreign supply of Molybdenum is addressed. PMID:19356583
Work-Facilitating Information Visualization Techniques for Complex Wastewater Systems

NASA Astrophysics Data System (ADS)

Ebert, Achim; Einsfeld, Katja

The design and the operation of urban drainage systems and wastewater treatment plants (WWTP) have become increasingly complex. This complexity is due to increased requirements concerning process technology, technical, environmental, economical, and occupational safety aspects. The plant operator has access not only to some timeworn filers and measured parameters but also to numerous on-line and off-line parameters that characterize the current state of the plant in detail. Moreover, expert databases and specific support pages of plant manufactures are accessible through the World Wide Web. Thus, the operator is overwhelmed with predominantly unstructured data.
Integrated multidisciplinary design optimization using discrete sensitivity analysis for geometrically complex aeroelastic configurations

NASA Astrophysics Data System (ADS)

Newman, James Charles, III

1997-10-01

The first two steps in the development of an integrated multidisciplinary design optimization procedure capable of analyzing the nonlinear fluid flow about geometrically complex aeroelastic configurations have been accomplished in the present work. For the first step, a three-dimensional unstructured grid approach to aerodynamic shape sensitivity analysis and design optimization has been developed. The advantage of unstructured grids, when compared with a structured-grid approach, is their inherent ability to discretize irregularly shaped domains with greater efficiency and less effort. Hence, this approach is ideally suited for geometrically complex configurations of practical interest. In this work the time-dependent, nonlinear Euler equations are solved using an upwind, cell-centered, finite-volume scheme. The discrete, linearized systems which result from this scheme are solved iteratively by a preconditioned conjugate-gradient-like algorithm known as GMRES for the two-dimensional cases and a Gauss-Seidel algorithm for the three-dimensional; at steady-state, similar procedures are used to solve the accompanying linear aerodynamic sensitivity equations in incremental iterative form. As shown, this particular form of the sensitivity equation makes large-scale gradient-based aerodynamic optimization possible by taking advantage of memory efficient methods to construct exact Jacobian matrix-vector products. Various surface parameterization techniques have been employed in the current study to control the shape of the design surface. Once this surface has been deformed, the interior volume of the unstructured grid is adapted by considering the mesh as a system of interconnected tension springs. Grid sensitivities are obtained by differentiating the surface parameterization and the grid adaptation algorithms with ADIFOR, an advanced automatic-differentiation software tool. To demonstrate the ability of this procedure to analyze and design complex configurations of practical interest, the sensitivity analysis and shape optimization has been performed for several two- and three-dimensional cases. In twodimensions, an initially symmetric NACA-0012 airfoil and a high-lift multielement airfoil were examined. For the three-dimensional configurations, an initially rectangular wing with uniform NACA-0012 cross-sections was optimized; in addition, a complete Boeing 747-200 aircraft was studied. Furthermore, the current study also examines the effect of inconsistency in the order of spatial accuracy between the nonlinear fluid and linear shape sensitivity equations. The second step was to develop a computationally efficient, high-fidelity, integrated static aeroelastic analysis procedure. To accomplish this, a structural analysis code was coupled with the aforementioned unstructured grid aerodynamic analysis solver. The use of an unstructured grid scheme for the aerodynamic analysis enhances the interaction compatibility with the wing structure. The structural analysis utilizes finite elements to model the wing so that accurate structural deflections may be obtained. In the current work, parameters have been introduced to control the interaction of the computational fluid dynamics and structural analyses; these control parameters permit extremely efficient static aeroelastic computations. To demonstrate and evaluate this procedure, static aeroelastic analysis results for a flexible wing in low subsonic, high subsonic (subcritical), transonic (supercritical), and supersonic flow conditions are presented.
Mechanistic Significance of the Si–O–Pd Bond in the Palladium-Catalyzed Cross-Coupling Reactions of Arylsilanolates

PubMed Central

2016-01-01

Through the combination of reaction kinetics (both stoichiometric and catalytic), solution- and solid-state characterization of arylpalladium(II) arylsilanolates, and computational analysis, the intermediacy of covalent adducts containing Si–O–Pd linkages in the cross-coupling reactions of arylsilanolates has been unambiguously established. Two mechanistically distinct pathways have been demonstrated: (1) transmetalation via a neutral 8-Si-4 intermediate that dominates in the absence of free silanolate (i.e., stoichiometric reactions of arylpalladium(II) arylsilanolate complexes), and (2) transmetalation via an anionic 10-Si-5 intermediate that dominates in the cross-coupling under catalytic conditions (i.e., in the presence of free silanolate). Arylpalladium(II) arylsilanolate complexes bearing various phosphine ligands have been isolated, fully characterized, and evaluated for their kinetic competence under thermal (stoichiometric) and anionic (catalytic) conditions. Comparison of the rates for thermal and anionic activation suggested, but did not prove, that intermediates containing the Si–O–Pd linkage were involved in the cross-coupling process. The isolation of a coordinatively unsaturated, T-shaped arylpalladium(II) arylsilanolate complex ligated with t-Bu3P allowed the unambiguous demonstration of the operation of both pathways involving 8-Si-4 and 10-Si-5 intermediates. Three kinetic regimes were identified: (1) with 0.5–1.0 equiv of added silanolate (with respect to arylpalladium bromide), thermal transmetalation via a neutral 8-Si-4 intermediate; (2) with 1.0–5.0 equiv of added silanolate, activated transmetalation via an anionic 10-Si-5 intermediate; and (3) with >5.0 equiv of added silanolate, concentration-independent (saturation) activated transmetalation via an anionic 10-Si-5 intermediate. Transition states for the intramolecular transmetalation of neutral (8-Si-4) and anionic (10-Si-5) intermediates have been located computationally, and the anionic pathway is favored by 1.8 kcal/mol. The energies of all intermediates and transition states are highly dependent on the configuration around the palladium atom. PMID:25945516
Snapshots of a solid-state transformation: coexistence of three phases trapped in one crystal

DOE PAGES

Aromí, G.; Beavers, C. M.; Sánchez Costa, J.; ...

2016-01-05

Crystal-to-crystal transformations have been crucial in the understanding of solid-state processes, since these may be studied in detail by means of single crystal X-ray diffraction (SCXRD) techniques. The description of the mechanisms and potential intermediates of those processes remains very challenging. In fact, solid-state transient states have rarely been observed, at least to a sufficient level of detail. We have investigated the process of guest extrusion from the non-porous molecular material [Fe(bpp)(H 2L)](ClO 4) 2·1.5C 3H 6O (bpp = 2,6-bis(pyrazol-3-yl)pyridine; H 2L = 2,6-bis(5-(2-methoxyphenyl)-pyrazol-3-yl)pyridine; C 3H 6O = acetone), which occurs through ordered diffusion of acetone in a crystal-to-crystal manner,more » leading to dramatic structural changes. The slow kinetics of the transition allows thermal trapping of the system at various intermediate stages. The transiting single crystal can be then examined at these points through synchrotron SCXRD, offering a window upon the mechanism of the transformation at the molecular scale. These experiments have unveiled the development of an ordered intermediate phase, distinct from the initial and the final states, coexisting as the process advances with either of these two phases or, at a certain moment with both of them. The new intermediate phase has been structurally characterized in full detail by SCXRD, providing insights into the mechanism of this diffusion triggered solid-state phenomenon. Lastly, the process has been also followed by calorimetry, optical microscopy, local Raman spectroscopy and powder X-ray diffraction. The discovery and description of an intermediate ordered state in a molecular solid-state transformation is of great interest and will help to understand the mechanistic details and reaction pathways underlying these transformations.« less

Ligand Docking to Intermediate and Close-To-Bound Conformers Generated by an Elastic Network Model Based Algorithm for Highly Flexible Proteins

PubMed Central

Kurkcuoglu, Zeynep; Doruker, Pemra

2016-01-01

Incorporating receptor flexibility in small ligand-protein docking still poses a challenge for proteins undergoing large conformational changes. In the absence of bound structures, sampling conformers that are accessible by apo state may facilitate docking and drug design studies. For this aim, we developed an unbiased conformational search algorithm, by integrating global modes from elastic network model, clustering and energy minimization with implicit solvation. Our dataset consists of five diverse proteins with apo to complex RMSDs 4.7–15 Å. Applying this iterative algorithm on apo structures, conformers close to the bound-state (RMSD 1.4–3.8 Å), as well as the intermediate states were generated. Dockings to a sequence of conformers consisting of a closed structure and its “parents” up to the apo were performed to compare binding poses on different states of the receptor. For two periplasmic binding proteins and biotin carboxylase that exhibit hinge-type closure of two dynamics domains, the best pose was obtained for the conformer closest to the bound structure (ligand RMSDs 1.5–2 Å). In contrast, the best pose for adenylate kinase corresponded to an intermediate state with partially closed LID domain and open NMP domain, in line with recent studies (ligand RMSD 2.9 Å). The docking of a helical peptide to calmodulin was the most challenging case due to the complexity of its 15 Å transition, for which a two-stage procedure was necessary. The technique was first applied on the extended calmodulin to generate intermediate conformers; then peptide docking and a second generation stage on the complex were performed, which in turn yielded a final peptide RMSD of 2.9 Å. Our algorithm is effective in producing conformational states based on the apo state. This study underlines the importance of such intermediate states for ligand docking to proteins undergoing large transitions. PMID:27348230
Characterization of folding intermediates during urea-induced denaturation of human carbonic anhydrase II.

PubMed

Wahiduzzaman; Dar, Mohammad Aasif; Haque, Md Anzarul; Idrees, Danish; Hassan, Md Imtaiyaz; Islam, Asimul; Ahmad, Faizan

2017-02-01

Knowledge of folding/unfolding pathway is fundamental basis to study protein structure and stability. Human carbonic anhydrase II (HCAII) is a ∼29kDa, β-sheet dominated monomeric protein of 259 amino acid residues. In the present study, the urea-induced denaturation of HCAII was carried out which was a tri-phasic process, i.e., N (native) ↔ X I ↔ X II ↔ D (denatured) with stable intermediates X I and X II populated around 2 and 4M urea, respectively. The far-UV CD was used to characterize the intermediate states (X I and X II ) for secondary structural content, near-UV CD for tertiary structure, dynamic light scattering for hydrodynamic radius and ANS fluorescence spectroscopy for the presence of exposed hydrophobic patches. Based on these experiments, we concluded that urea-induced X I state has characteristics of molten globule state while X II state bears characteristics features of pre-molten globule state. Characterization of the intermediates on the folding pathway will contribute to a deeper understanding of the structure-function relationship of HCAII. Furthermore, this system may provide an excellent model to study urea stress and the strategies adopted by the organisms to combat such a stress. Copyright © 2016 Elsevier B.V. All rights reserved.
Unfolding Kinetics of β-Lactoglobulin Induced by Surfactant and Denaturant: A Stopped-Flow/Fluorescence Study

PubMed Central

Viseu, Maria Isabel; Melo, Eduardo P.; Carvalho, Teresa Isabel; Correia, Raquel F.; Costa, Sílvia M. B.

2007-01-01

The β→α transition of β-lactoglobulin, a globular protein abundant in the milk of several mammals, is investigated in this work. This transition, induced by the cationic surfactant dodecyltrimethylammonium chloride (DTAC), is accompanied by partial unfolding of the protein. In this work, unfolding of bovine β-lactoglobulin in DTAC is compared with its unfolding induced by the chemical denaturant guanidine hydrochloride (GnHCl). The final protein states attained in the two media have quite different secondary structure: in DTAC the α-helical content increases, leading to the so-called α-state; in GnHCl the amount of ordered secondary-structure decreases, resulting in a random coil-rich final state (denatured, or D, state). To obtain information on both mechanistic routes, in DTAC and GnHCl, and to characterize intermediates, the kinetics of unfolding were investigated in the two media. Equilibrium and kinetic data show the partial accumulation of an on-pathway intermediate in each unfolding route: in DTAC, an intermediate (I1) with mostly native secondary structure but loose tertiary structure appears between the native (β) and α-states; in GnHCl, another intermediate (I2) appears between states β and D. Kinetic rate constants follow a linear Chevron-plot representation in GnHCl, but show a more complex mechanism in DTAC, which acts like a stronger binding species. PMID:17693475
Flow simulations about steady-complex and unsteady moving configurations using structured-overlapped and unstructured grids

NASA Technical Reports Server (NTRS)

Newman, James C., III

1995-01-01

The limiting factor in simulating flows past realistic configurations of interest has been the discretization of the physical domain on which the governing equations of fluid flow may be solved. In an attempt to circumvent this problem, many Computational Fluid Dynamic (CFD) methodologies that are based on different grid generation and domain decomposition techniques have been developed. However, due to the costs involved and expertise required, very few comparative studies between these methods have been performed. In the present work, the two CFD methodologies which show the most promise for treating complex three-dimensional configurations as well as unsteady moving boundary problems are evaluated. These are namely the structured-overlapped and the unstructured grid schemes. Both methods use a cell centered, finite volume, upwind approach. The structured-overlapped algorithm uses an approximately factored, alternating direction implicit scheme to perform the time integration, whereas, the unstructured algorithm uses an explicit Runge-Kutta method. To examine the accuracy, efficiency, and limitations of each scheme, they are applied to the same steady complex multicomponent configurations and unsteady moving boundary problems. The steady complex cases consist of computing the subsonic flow about a two-dimensional high-lift multielement airfoil and the transonic flow about a three-dimensional wing/pylon/finned store assembly. The unsteady moving boundary problems are a forced pitching oscillation of an airfoil in a transonic freestream and a two-dimensional, subsonic airfoil/store separation sequence. Accuracy was accessed through the comparison of computed and experimentally measured pressure coefficient data on several of the wing/pylon/finned store assembly's components and at numerous angles-of-attack for the pitching airfoil. From this study, it was found that both the structured-overlapped and the unstructured grid schemes yielded flow solutions of comparable accuracy for these simulations. This study also indicated that, overall, the structured-overlapped scheme was slightly more CPU efficient than the unstructured approach.
MODFLOW–USG version 1: An unstructured grid version of MODFLOW for simulating groundwater flow and tightly coupled processes using a control volume finite-difference formulation

USGS Publications Warehouse

Panday, Sorab; Langevin, Christian D.; Niswonger, Richard G.; Ibaraki, Motomu; Hughes, Joseph D.

2013-01-01

A new version of MODFLOW, called MODFLOW–USG (for UnStructured Grid), was developed to support a wide variety of structured and unstructured grid types, including nested grids and grids based on prismatic triangles, rectangles, hexagons, and other cell shapes. Flexibility in grid design can be used to focus resolution along rivers and around wells, for example, or to subdiscretize individual layers to better represent hydrostratigraphic units. MODFLOW–USG is based on an underlying control volume finite difference (CVFD) formulation in which a cell can be connected to an arbitrary number of adjacent cells. To improve accuracy of the CVFD formulation for irregular grid-cell geometries or nested grids, a generalized Ghost Node Correction (GNC) Package was developed, which uses interpolated heads in the flow calculation between adjacent connected cells. MODFLOW–USG includes a Groundwater Flow (GWF) Process, based on the GWF Process in MODFLOW–2005, as well as a new Connected Linear Network (CLN) Process to simulate the effects of multi-node wells, karst conduits, and tile drains, for example. The CLN Process is tightly coupled with the GWF Process in that the equations from both processes are formulated into one matrix equation and solved simultaneously. This robustness results from using an unstructured grid with unstructured matrix storage and solution schemes. MODFLOW–USG also contains an optional Newton-Raphson formulation, based on the formulation in MODFLOW–NWT, for improving solution convergence and avoiding problems with the drying and rewetting of cells. Because the existing MODFLOW solvers were developed for structured and symmetric matrices, they were replaced with a new Sparse Matrix Solver (SMS) Package developed specifically for MODFLOW–USG. The SMS Package provides several methods for resolving nonlinearities and multiple symmetric and asymmetric linear solution schemes to solve the matrix arising from the flow equations and the Newton-Raphson formulation, respectively.
Unfolding and melting of DNA (RNA) hairpins: the concept of structure-specific 2D dynamic landscapes.

PubMed

Lin, Milo M; Meinhold, Lars; Shorokhov, Dmitry; Zewail, Ahmed H

2008-08-07

A 2D free-energy landscape model is presented to describe the (un)folding transition of DNA/RNA hairpins, together with molecular dynamics simulations and experimental findings. The dependence of the (un)folding transition on the stem sequence and the loop length is shown in the enthalpic and entropic contributions to the free energy. Intermediate structures are well defined by the two coordinates of the landscape during (un)zipping. Both the free-energy landscape model and the extensive molecular dynamics simulations totaling over 10 mus predict the existence of temperature-dependent kinetic intermediate states during hairpin (un)zipping and provide the theoretical description of recent ultrafast temperature-jump studies which indicate that hairpin (un)zipping is, in general, not a two-state process. The model allows for lucid prediction of the collapsed state(s) in simple 2D space and we term it the kinetic intermediate structure (KIS) model.
A Study of the Curricular Organization of Intermediate Sciences in a County in New York State

ERIC Educational Resources Information Center

Nettuno, Thomas

2012-01-01

This study of a County in New York State gathered information about the means for teaching the intermediate science curriculum in middle schools. The study collected 43 surveys and conducted ten follow-up interviews with administrators responsible for curriculum. Data included the division of content among grade level, starting grade level,…
42 CFR 456.401 - State plan UR requirements and options; UR plan required for intermediate care facility services.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 4 2011-10-01 2011-10-01 false State plan UR requirements and options; UR plan required for intermediate care facility services. 456.401 Section 456.401 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) MEDICAL ASSISTANCE PROGRAMS UTILIZATION CONTROL Utilization Control:...
42 CFR 456.401 - State plan UR requirements and options; UR plan required for intermediate care facility services.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 42 Public Health 4 2014-10-01 2014-10-01 false State plan UR requirements and options; UR plan required for intermediate care facility services. 456.401 Section 456.401 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) MEDICAL ASSISTANCE PROGRAMS UTILIZATION CONTROL Utilization Control:...
Serial Femtosecond Crystallography and Ultrafast Absorption Spectroscopy of the Photoswitchable Fluorescent Protein IrisFP.

PubMed

Colletier, Jacques-Philippe; Sliwa, Michel; Gallat, François-Xavier; Sugahara, Michihiro; Guillon, Virginia; Schirò, Giorgio; Coquelle, Nicolas; Woodhouse, Joyce; Roux, Laure; Gotthard, Guillaume; Royant, Antoine; Uriarte, Lucas Martinez; Ruckebusch, Cyril; Joti, Yasumasa; Byrdin, Martin; Mizohata, Eiichi; Nango, Eriko; Tanaka, Tomoyuki; Tono, Kensuke; Yabashi, Makina; Adam, Virgile; Cammarata, Marco; Schlichting, Ilme; Bourgeois, Dominique; Weik, Martin

2016-03-03

Reversibly photoswitchable fluorescent proteins find growing applications in cell biology, yet mechanistic details, in particular on the ultrafast photochemical time scale, remain unknown. We employed time-resolved pump-probe absorption spectroscopy on the reversibly photoswitchable fluorescent protein IrisFP in solution to study photoswitching from the nonfluorescent (off) to the fluorescent (on) state. Evidence is provided for the existence of several intermediate states on the pico- and microsecond time scales that are attributed to chromophore isomerization and proton transfer, respectively. Kinetic modeling favors a sequential mechanism with the existence of two excited state intermediates with lifetimes of 2 and 15 ps, the second of which controls the photoswitching quantum yield. In order to support that IrisFP is suited for time-resolved experiments aiming at a structural characterization of these ps intermediates, we used serial femtosecond crystallography at an X-ray free electron laser and solved the structure of IrisFP in its on state. Sample consumption was minimized by embedding crystals in mineral grease, in which they remain photoswitchable. Our spectroscopic and structural results pave the way for time-resolved serial femtosecond crystallography aiming at characterizing the structure of ultrafast intermediates in reversibly photoswitchable fluorescent proteins.
Reduced conservatism in stability robustness bounds by state transformation

NASA Technical Reports Server (NTRS)

Yedavalli, R. K.; Liang, Z.

1986-01-01

This note addresses the issue of 'conservatism' in the time domain stability robustness bounds obtained by the Liapunov approach. A state transformation is employed to improve the upper bounds on the linear time-varying perturbation of an asymptotically stable linear time-invariant system for robust stability. This improvement is due to the variance of the conservatism of the Liapunov approach with respect to the basis of the vector space in which the Liapunov function is constructed. Improved bounds are obtained, using a transformation, on elemental and vector norms of perturbations (i.e., structured perturbations) as well as on a matrix norm of perturbations (i.e., unstructured perturbations). For the case of a diagonal transformation, an algorithm is proposed to find the 'optimal' transformation. Several examples are presented to illustrate the proposed analysis.
Bifunctionality of the thiamin diphosphate cofactor: assignment of tautomeric/ionization states of the 4′-aminopyrimidine ring when various intermediates occupy the active sites during the catalysis of yeast pyruvate decarboxylase

PubMed Central

Balakrishnan, Anand; Gao, Yuhong; Moorjani, Prerna; Nemeria, Natalia S.; Tittmann, Kai; Jordan, Frank

2012-01-01

Thiamin diphosphate (ThDP) dependent enzymes perform crucial C-C bond forming and breaking reactions in sugar and amino acid metabolism and in biosynthetic pathways via a sequence of ThDP-bound covalent intermediates. A member of this superfamily, yeast pyruvate decarboxylase (YPDC) carries out the non-oxidative decarboxylation of pyruvate and is mechanistically a simpler ThDP enzyme. YPDC variants created by substitution at the active center (D28A, E51X, E477Q) and on the substrate activation pathway (E91D and C221E) display varying activity, suggesting that they stabilize different covalent intermediates. To test the role of both rings of ThDP in YPDC catalysis (the 4′-aminopyrimidine as acid-base, and thiazolium as electrophilic covalent catalyst), we applied a combination of steady state and time-resolved circular dichroism experiments (assessing the state of ionization and tautomerization of enzyme-bound ThDP-related intermediates), and chemical quench of enzymatic reaction mixtures followed by NMR characterization of the ThDP-bound intermediates released from YPDC (assessing occupancy of active centers by these intermediates and rate-limiting steps). Results suggest that: (1) Pyruvate and analogs induce active site asymmetry in YPDC and variants. (2) The rare 1′,4′-iminopyrimidine ThDP tautomer participates in formation of ThDP-bound intermediates. (3) Propionylphosphinate also binds at the regulatory site and its binding is reflected by catalytic events at the active site 20Å away. (4) YPDC stabilizes an electrostatic model for the 4′-aminopyrimidinium ionization state, an important contribution of the protein to catalysis. The combination of tools used provides time-resolved details about individual events during ThDP catalysis; the methods are transferable to other ThDP superfamily members. PMID:22300533
Assessing the Comparative Effectiveness of Teaching Undergraduate Intermediate Accounting in the Online Classroom Format

ERIC Educational Resources Information Center

Rich, Anne J.; Dereshiwsky, Mary I.

2011-01-01

This paper presents the results of a study assessing the comparative effectiveness of teaching an undergraduate intermediate accounting course in the online classroom format. Students in a large state university were offered an opportunity to complete the first course in intermediate accounting either online or on-campus. Students were required to…
19. VIEW SOUTHWEST OF INTERMEDIATE VERTICAL PENNSYLVANIA PETIT TRUSS WITH ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

19. VIEW SOUTHWEST OF INTERMEDIATE VERTICAL PENNSYLVANIA PETIT TRUSS WITH CASTLE ROCK IN BACKGROUND. JUNCTION OF INTERMEDIATE VERTICAL AND TOP CHORD WITH STABILIZING LATERAL STRUT ABOVE AND SWAY STRUT BELOW. ORIGINAL PAIRED DIAGONAL EYE BARS LATER REINFORCED WITH TIE ROD - New River Bridge, Spanning New River at State Route 623, Pembroke, Giles County, VA
Computation of UH-60A Airloads Using CFD/CSD Coupling on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Biedron, Robert T.; Lee-Rausch, Elizabeth M.

2011-01-01

An unsteady Reynolds-averaged Navier-Stokes solver for unstructured grids is used to compute the rotor airloads on the UH-60A helicopter at high-speed and high thrust conditions. The flow solver is coupled to a rotorcraft comprehensive code in order to account for trim and aeroelastic deflections. Simulations are performed both with and without the fuselage, and the effects of grid resolution, temporal resolution and turbulence model are examined. Computed airloads are compared to flight data.
Exchanging Peers to Establish P2P Networks

NASA Astrophysics Data System (ADS)

Akon, Mursalin; Islam, Mohammad Towhidul; Shen, Xuemin(Sherman); Singh, Ajit

Structure-wise, P2P networks can be divided into two major categories: (1) structured and (2) unstructured. In this chapter, we survey a group of unstructured P2P networks. This group of networks employs a gossip or epidemic protocol to maintain the members of the network and during a gossip, peers exchange a subset of their neighbors with each other. It is reported that this kind of networks are scalable, robust and resilient to severe network failure, at the same time very inexpensive to operate.
Segmentation of Unstructured Datasets

NASA Technical Reports Server (NTRS)

Bhat, Smitha

1996-01-01

Datasets generated by computer simulations and experiments in Computational Fluid Dynamics tend to be extremely large and complex. It is difficult to visualize these datasets using standard techniques like Volume Rendering and Ray Casting. Object Segmentation provides a technique to extract and quantify regions of interest within these massive datasets. This thesis explores basic algorithms to extract coherent amorphous regions from two-dimensional and three-dimensional scalar unstructured grids. The techniques are applied to datasets from Computational Fluid Dynamics and from Finite Element Analysis.
YAP Version 4.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, Eric M.

2004-05-20

The YAP software library computes (1) electromagnetic modes, (2) electrostatic fields, (3) magnetostatic fields and (4) particle trajectories in 2d and 3d models. The code employs finite element methods on unstructured grids of tetrahedral, hexahedral, prism and pyramid elements, with linear through cubic element shapes and basis functions to provide high accuracy. The novel particle tracker is robust, accurate and efficient, even on unstructured grids with discontinuous fields. This software library is a component of the MICHELLE 3d finite element gun code.
CFD in the 1980's from one point of view

NASA Technical Reports Server (NTRS)

Lomax, Harvard

1991-01-01

The present interpretive treatment of the development history of CFD in the 1980s gives attention to advancements in such algorithmic techniques as flux Jacobian-based upwind differencing, total variation-diminishing and essentially nonoscillatory schemes, multigrid methods, unstructured grids, and nonrectangular structured grids. At the same time, computational turbulence research gave attention to turbulence modeling on the bases of increasingly powerful supercomputers and meticulously constructed databases. The major future developments in CFD will encompass such capabilities as structured and unstructured three-dimensional grids.
Structural analysis of kinetic folding intermediates for a TIM barrel protein, indole-3-glycerol phosphate synthase, by hydrogen exchange mass spectrometry and Gō-model simulation

PubMed Central

Gu, Zhenyu; Rao, Maithreyi K.; Forsyth, William R.

2009-01-01

The structures of partially-folded states appearing during the folding of a (βα)8 TIM barrel protein, the indole-3-glycerol phosphate synthase from S. solfataricus (sIGPS), was assessed by hydrogen exchange mass spectrometry (HX-MS) and Gō-model simulations. HX-MS analysis of the peptic peptides derived from the pulse-labeled product of the sub-millisecond folding reaction from the urea-denatured state revealed strong protection in the (βα)4 region, modest protection in the neighboring (βα)1–3 and (βα)5β6 segments and no significant protection in the remaining N- and C-terminal segments. These results demonstrate that this species is not a collapsed form of the unfolded state under native-favoring conditions nor is it the native state formed via fast-track folding. However, the striking contrast of these results with the strong protection observed in the (βα)2–5β6 region after 5 s of folding demonstrates that these species represent kinetically-distinct folding intermediates that are not identical as previously thought. A re-examination of the kinetic folding mechanism by chevron analysis of fluorescence data confirmed distinct roles for these two species: the burst-phase intermediate is predicted to be a misfolded, off-pathway intermediate while the subsequent 5 s intermediate corresponds to an on-pathway equilibrium intermediate. Comparison with the predictions using a Cα Gō-model simulation of the kinetic folding reaction for sIGPS shows good agreement with the core of structure offering protection against exchange in the on-pathway intermediate(s). Because the native-centric Gō-model simulations do not explicitly include sequence-specific information, the simulation results support the hypothesis that the topology of TIM barrel proteins is a primary determinant of the folding free energy surface for the productive folding reaction. The early misfolding reaction must involve aspects of non-native structure not detected by the Gō-model simulation. PMID:17942114

Quantitative analysis of autophagic flux by confocal pH-imaging of autophagic intermediates

PubMed Central

Maulucci, Giuseppe; Chiarpotto, Michela; Papi, Massimiliano; Samengo, Daniela; Pani, Giovambattista; De Spirito, Marco

2015-01-01

Although numerous techniques have been developed to monitor autophagy and to probe its cellular functions, these methods cannot evaluate in sufficient detail the autophagy process, and suffer limitations from complex experimental setups and/or systematic errors. Here we developed a method to image, contextually, the number and pH of autophagic intermediates by using the probe mRFP-GFP-LC3B as a ratiometric pH sensor. This information is expressed functionally by AIPD, the pH distribution of the number of autophagic intermediates per cell. AIPD analysis reveals how intermediates are characterized by a continuous pH distribution, in the range 4.5–6.5, and therefore can be described by a more complex set of states rather than the usual biphasic one (autophagosomes and autolysosomes). AIPD shape and amplitude are sensitive to alterations in the autophagy pathway induced by drugs or environmental states, and allow a quantitative estimation of autophagic flux by retrieving the concentrations of autophagic intermediates. PMID:26506895
Unique fluorophores in the dimeric archaeal histones hMfB and hPyA1 reveal the impact of nonnative structure in a monomeric kinetic intermediate

PubMed Central

Stump, Matthew R.; Gloss, Lisa M.

2008-01-01

Homodimeric archaeal histones and heterodimeric eukaryotic histones share a conserved structure but fold through different kinetic mechanisms, with a correlation between faster folding/association rates and the population of kinetic intermediates. Wild-type hMfB (from Methanothermus fervidus) has no intrinsic fluorophores; Met35, which is Tyr in hyperthermophilic archaeal histones such as hPyA1 (from Pyrococcus strain GB-3A), was mutated to Tyr and Trp. Two Tyr-to-Trp mutants of hPyA1 were also characterized. All fluorophores were introduced into the long, central α-helix of the histone fold. Far-UV circular dichroism (CD) indicated that the fluorophores did not significantly alter the helical content of the histones. The equilibrium unfolding transitions of the histone variants were two-state, reversible processes, with ΔG°(H2O) values within 1 kcal/mol of the wild-type dimers. The hPyA1 Trp variants fold by two-state kinetic mechanisms like wild-type hPyA1, but with increased folding and unfolding rates, suggesting that the mutated residues (Tyr-32 and Tyr-36) contribute to transition state structure. Like wild-type hMfB, M35Y and M35W hMfB fold by a three-state mechanism, with a stopped-flow CD burst-phase monomeric intermediate. The M35 mutants populate monomeric intermediates with increased secondary structure and stability but exhibit decreased folding rates; this suggests that nonnative interactions occur from burial of the hydrophobic Tyr and Trp residues in this kinetic intermediate. These results implicate the long central helix as a key component of the structure in the kinetic monomeric intermediates of hMfB as well as the dimerization transition state in the folding of hPyA1. PMID:18096639
Grover's unstructured search by using a transverse field

NASA Astrophysics Data System (ADS)

Jiang, Zhang; Rieffel, Eleanor; Wang, Zhihui

2017-04-01

We design a circuit-based quantum algorithm to search for a needle in a haystack, giving the same quadratic speedup achieved by Grover's original algorithm. In our circuit-based algorithm, the problem Hamiltonian (oracle) and a transverse field (instead of Grover's diffusion operator) are applied to the system alternatively. We construct a periodic time sequence such that the resultant unitary drives a closed transition between two states, which have high degrees of overlap with the initial state (even superposition of all states) and the target state, respectively. Let N =2n be the size of the search space. The transition rate in our algorithm is of order Θ(1 /√{ N}) , and the overlaps are of order Θ(1) , yielding a nearly optimal query complexity of T =√{ N}(π / 2√{ 2}) . Our algorithm is inspired by a class of algorithms proposed by Farhi et al., namely the Quantum Approximate Optimization Algorithm (QAOA); our method offers a route to optimizing the parameters in QAOA by restricting them to be periodic in time.
Comparison of NACA 0012 Laminar Flow Solutions: Structured and Unstructured Grid Methods

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Langer, S.

2016-01-01

In this paper we consider the solution of the compressible Navier-Stokes equations for a class of laminar airfoil flows. The principal objective of this paper is to demonstrate that members of this class of laminar flows have steady-state solutions. These laminar airfoil flow cases are often used to evaluate accuracy, stability and convergence of numerical solution algorithms for the Navier-Stokes equations. In recent years, such flows have also been used as test cases for high-order numerical schemes. While generally consistent steady-state solutions have been obtained for these flows using higher order schemes, a number of results have been published with various solutions, including unsteady ones. We demonstrate with two different numerical methods and a range of meshes with a maximum density that exceeds 8 × 106 grid points that steady-state solutions are obtained. Furthermore, numerical evidence is presented that even when solving the equations with an unsteady algorithm, one obtains steady-state solutions.
Deciphering excited state evolution in halorhodopsin with stimulated emission pumping.

PubMed

Bismuth, Oshrat; Komm, Pavel; Friedman, Noga; Eliash, Tamar; Sheves, Mordechai; Ruhman, Sanford

2010-03-04

The primary photochemical dynamics of Hb. pharaonis Halorhodopsin (pHR) are investigated by femtosecond visible pump-near IR dump-hyperspectral probe spectroscopy. The efficiency of excited state depletion is deduced from transient changes in absorption, recorded with and without stimulated emission pumping (SEP), as a function of the dump delay. The concomitant reduction of photocycle population is assessed by probing the "K" intermediate difference spectrum. Results show that the cross section for stimulating emission is nearly constant throughout the fluorescent state lifetime. Probing "K" demonstrates that dumping produces a proportionate reduction in photocycle yields. We conclude that, despite its nonexponential internal conversion (IC) kinetics, the fluorescent state in pHR constitutes a single intermediate in the photocycle. This contrasts with conclusions drawn from the study of primary events in the related chloride pump from Hb. salinarum (sHR), believed to produce the "K" intermediate from a distinct short-lived subpopulation in the excited state. Our discoveries concerning internal conversion dynamics in pHR are discussed in light of recent expectations for similar excited state dynamics in both proteins.
Stereochemically probing the photo-Favorskii rearrangement: a mechanistic investigation.

PubMed

Givens, Richard S; Rubina, Marina; Stensrud, Kenneth F

2013-03-01

Using model (R)-2-acetyl-2-phenyl acetate esters of (S)- or (R)-α-substituted-p-hydroxybutyrophenones (S,R)-12a and (R,R)-12b, we have shown that a highly efficient photo-Favorskii rearrangement proceeds through a series of intermediates to form racemic rearrangement products. The stereogenic methine on the photoproduct, rac-2-(p-hydroxyphenyl)propanoic acid (rac-9), is formed by closure of a phenoxy-allyloxy intermediate 17 collapsing to a cyclopropanone, the "Favorskii" intermediate 18. These results quantify the intermediacy of a racemized triplet biradical (3)16 on the major rearrangement pathway elusively to the intermediate 18. Thus, intersystem crossing from the triplet biradical surface to the ground state generates a planar zwitterion prior to formation of a Favorskii cyclopropanone that retains no memory of its stereochemical origin. These results parallel the mechanism of Dewar and Bordwell for the ground state formation of cyclopropanone 3 that proceeds through an oxyallyl zwitterionic intermediate. The results are not consistent with the stereospecific S(N)2 ground state Favorskii mechanism observed by Stork, House, and Bernetti. Interconversion of the diastereomeric starting esters of (S,R)-12a and (R,R)-12b during photolysis did not occur, thus ruling out leaving group return prior to rearrangement.
Stereochemically Probing the photo-Favorskii Rearrangement: A Mechanistic Investigation

PubMed Central

Givens, Richard S.; Rubina, Marina; Stensrud, Kenneth F.

2012-01-01

Using model (R)-2-acetyl-2-phenyl acetate esters of (S)- or (R)-α-substituted-p-hydroxybutyrophenones (S,R)-12a and (R,R)-12b, we have shown that a highly efficient photo-Favorskii rearrangement proceeds through a series of intermediates to form racemic rearrangement products. The stereogenic methine on the photoproduct, rac-2-(p-hydroxyphenyl)propanoic acid (rac-9), is formed by closure of a phenoxy-allyloxy intermediate 17 collapsing to a cyclopropanone, the “Favorskii” intermediate 18. These results quantify the intermediacy of a racemized triplet biradical 316 on the major rearrangement pathway elusively to the intermediate 18. Thus, intersystem crossing from the triplet biradical surface to the ground state generates a planar zwitterion prior to formation of a Favorskii cyclopropanone that retains no memory of its stereochemical origin. These results parallel the mechanism of Dewar and Bordwell for the ground state formation of cyclopropanone 3 that proceed through an oxyallyl zwitterionic intermediate. The results are not consistent with the stereospecific SN2 ground state Favorskii mechanism observed by Stork, House, and Bernetti. Interconversion of the diastereomeric starting esters of (S,R)-12a and (R,R)-12b during photolysis did not occur thus ruling out leaving group return prior to rearrangement. PMID:23057737
Spectroscopic Characterization of the Water Oxidation Intermediates in the Blue Dimer Ru-Based Catalyst for Artificial Photosynthesis

NASA Astrophysics Data System (ADS)

Moonshiram, Dooshaye; Pushkar, Yulia; Jurss, Jonah; Concepcion, Javier; Meyer, Thomas; Zakharova, Taisiya; Alperovich, Igor

2012-02-01

Utilization of sunlight requires solar capture, light-to-energy conversion and storage. One effective way to store energy is to convert it into chemical energy by fuel-forming reactions, such as water splitting into hydrogen and oxygen. Ruthenium complexes are among few molecular-defined catalysts capable of water splitting. Mechanistic insights about such catalysts can be acquired by spectroscopic analysis of short-lived intermediates of catalytic water oxidation. Use of techniques such as EPR and X-ray absorption spectroscopy (XAS) are used to determine electronic requirements of catalytic water oxidation. About 30 years ago Meyer and coworkers reported first ruthenium-based catalyst for water oxidation, the ``blue dimer''. We performed EPR studies and characterized structures and electronic configurations of intermediates of water oxidation by the ``blue dimer''. Intermediates were prepared chemically by oxidation of Ru-complexes with defined number of Ce (IV) equivalents and freeze-quenched at controlled times. Changes in oxidation state of Ru atom were detected by XANES at Ru K-edges. K-edges are sensitive to changes in Ru oxidation state for Blue Dimer [3,3]^4+, [3,4]^4+, [3,4]'^4+ and [4,5]^3+ allowing a clear assignment of Ru oxidation state in intermediates. EXAFS demonstrated structural changes.
A Force-Sensing System on Legs for Biomimetic Hexapod Robots Interacting with Unstructured Terrain

PubMed Central

Wu, Rui; Li, Changle; Zang, Xizhe; Zhang, Xuehe; Jin, Hongzhe; Zhao, Jie

2017-01-01

The tiger beetle can maintain its stability by controlling the interaction force between its legs and an unstructured terrain while it runs. The biomimetic hexapod robot mimics a tiger beetle, and a comprehensive force sensing system combined with certain algorithms can provide force information that can help the robot understand the unstructured terrain that it interacts with. This study introduces a complicated leg force sensing system for a hexapod robot that is the same for all six legs. First, the layout and configuration of sensing system are designed according to the structure and sizes of legs. Second, the joint toque sensors, 3-DOF foot-end force sensor and force information processing module are designed, and the force sensor performance parameters are tested by simulations and experiments. Moreover, a force sensing system is implemented within the robot control architecture. Finally, the experimental evaluation of the leg force sensor system on the hexapod robot is discussed and the performance of the leg force sensor system is verified. PMID:28654003
Formation flight and collision avoidance for multiple UAVs based on modified tentacle algorithm in unstructured environments

PubMed Central

2017-01-01

This paper presents a method for formation flight and collision avoidance of multiple UAVs. Due to the shortcomings such as collision avoidance caused by UAV’s high-speed and unstructured environments, this paper proposes a modified tentacle algorithm to ensure the high performance of collision avoidance. Different from the conventional tentacle algorithm which uses inverse derivation, the modified tentacle algorithm rapidly matches the radius of each tentacle and the steering command, ensuring that the data calculation problem in the conventional tentacle algorithm is solved. Meanwhile, both the speed sets and tentacles in one speed set are reduced and reconstructed so as to be applied to multiple UAVs. Instead of path iterative optimization, the paper selects the best tentacle to obtain the UAV collision avoidance path quickly. The simulation results show that the method presented in the paper effectively enhances the performance of flight formation and collision avoidance for multiple high-speed UAVs in unstructured environments. PMID:28763498
Personalized Guideline-Based Treatment Recommendations Using Natural Language Processing Techniques.

PubMed

Becker, Matthias; Böckmann, Britta

2017-01-01

Clinical guidelines and clinical pathways are accepted and proven instruments for quality assurance and process optimization. Today, electronic representation of clinical guidelines exists as unstructured text, but is not well-integrated with patient-specific information from electronic health records. Consequently, generic content of the clinical guidelines is accessible, but it is not possible to visualize the position of the patient on the clinical pathway, decision support cannot be provided by personalized guidelines for the next treatment step. The Systematized Nomenclature of Medicine - Clinical Terms (SNOMED CT) provides common reference terminology as well as the semantic link for combining the pathways and the patient-specific information. This paper proposes a model-based approach to support the development of guideline-compliant pathways combined with patient-specific structured and unstructured information using SNOMED CT. To identify SNOMED CT concepts, a software was developed to extract SNOMED CT codes out of structured and unstructured German data to map these with clinical pathways annotated in accordance with the systematized nomenclature.
Efficient Parallelization of a Dynamic Unstructured Application on the Tera MTA

NASA Technical Reports Server (NTRS)

Oliker, Leonid; Biswas, Rupak

1999-01-01

The success of parallel computing in solving real-life computationally-intensive problems relies on their efficient mapping and execution on large-scale multiprocessor architectures. Many important applications are both unstructured and dynamic in nature, making their efficient parallel implementation a daunting task. This paper presents the parallelization of a dynamic unstructured mesh adaptation algorithm using three popular programming paradigms on three leading supercomputers. We examine an MPI message-passing implementation on the Cray T3E and the SGI Origin2OOO, a shared-memory implementation using cache coherent nonuniform memory access (CC-NUMA) of the Origin2OOO, and a multi-threaded version on the newly-released Tera Multi-threaded Architecture (MTA). We compare several critical factors of this parallel code development, including runtime, scalability, programmability, and memory overhead. Our overall results demonstrate that multi-threaded systems offer tremendous potential for quickly and efficiently solving some of the most challenging real-life problems on parallel computers.
Jali - Unstructured Mesh Infrastructure for Multi-Physics Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garimella, Rao V; Berndt, Markus; Coon, Ethan

2017-04-13

Jali is a parallel unstructured mesh infrastructure library designed for use by multi-physics simulations. It supports 2D and 3D arbitrary polyhedral meshes distributed over hundreds to thousands of nodes. Jali can read write Exodus II meshes along with fields and sets on the mesh and support for other formats is partially implemented or is (https://github.com/MeshToolkit/MSTK), an open source general purpose unstructured mesh infrastructure library from Los Alamos National Laboratory. While it has been made to work with other mesh frameworks such as MOAB and STKmesh in the past, support for maintaining the interface to these frameworks has been suspended formore » now. Jali supports distributed as well as on-node parallelism. Support of on-node parallelism is through direct use of the the mesh in multi-threaded constructs or through the use of "tiles" which are submeshes or sub-partitions of a partition destined for a compute node.« less
A package for 3-D unstructured grid generation, finite-element flow solution and flow field visualization

NASA Technical Reports Server (NTRS)

Parikh, Paresh; Pirzadeh, Shahyar; Loehner, Rainald

1990-01-01

A set of computer programs for 3-D unstructured grid generation, fluid flow calculations, and flow field visualization was developed. The grid generation program, called VGRID3D, generates grids over complex configurations using the advancing front method. In this method, the point and element generation is accomplished simultaneously, VPLOT3D is an interactive, menudriven pre- and post-processor graphics program for interpolation and display of unstructured grid data. The flow solver, VFLOW3D, is an Euler equation solver based on an explicit, two-step, Taylor-Galerkin algorithm which uses the Flux Corrected Transport (FCT) concept for a wriggle-free solution. Using these programs, increasingly complex 3-D configurations of interest to aerospace community were gridded including a complete Space Transportation System comprised of the space-shuttle orbitor, the solid-rocket boosters, and the external tank. Flow solutions were obtained on various configurations in subsonic, transonic, and supersonic flow regimes.
On the application of Chimera/unstructured hybrid grids for conjugate heat transfer

NASA Technical Reports Server (NTRS)

Kao, Kai-Hsiung; Liou, Meng-Sing

1995-01-01

A hybrid grid system that combines the Chimera overset grid scheme and an unstructured grid method is developed to study fluid flow and heat transfer problems. With the proposed method, the solid structural region, in which only the heat conduction is considered, can be easily represented using an unstructured grid method. As for the fluid flow region external to the solid material, the Chimera overset grid scheme has been shown to be very flexible and efficient in resolving complex configurations. The numerical analyses require the flow field solution and material thermal response to be obtained simultaneously. A continuous transfer of temperature and heat flux is specified at the interface, which connects the solid structure and the fluid flow as an integral system. Numerical results are compared with analytical and experimental data for a flat plate and a C3X cooled turbine cascade. A simplified drum-disk system is also simulated to show the effectiveness of this hybrid grid system.
Revisiting the Least-squares Procedure for Gradient Reconstruction on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.; Thomas, James L. (Technical Monitor)

2003-01-01

The accuracy of the least-squares technique for gradient reconstruction on unstructured meshes is examined. While least-squares techniques produce accurate results on arbitrary isotropic unstructured meshes, serious difficulties exist for highly stretched meshes in the presence of surface curvature. In these situations, gradients are typically under-estimated by up to an order of magnitude. For vertex-based discretizations on triangular and quadrilateral meshes, and cell-centered discretizations on quadrilateral meshes, accuracy can be recovered using an inverse distance weighting in the least-squares construction. For cell-centered discretizations on triangles, both the unweighted and weighted least-squares constructions fail to provide suitable gradient estimates for highly stretched curved meshes. Good overall flow solution accuracy can be retained in spite of poor gradient estimates, due to the presence of flow alignment in exactly the same regions where the poor gradient accuracy is observed. However, the use of entropy fixes has the potential for generating large but subtle discretization errors.
Runge-Kutta discontinuous Galerkin method using a new type of WENO limiters on unstructured meshes

NASA Astrophysics Data System (ADS)

Zhu, Jun; Zhong, Xinghui; Shu, Chi-Wang; Qiu, Jianxian

2013-09-01

In this paper we generalize a new type of limiters based on the weighted essentially non-oscillatory (WENO) finite volume methodology for the Runge-Kutta discontinuous Galerkin (RKDG) methods solving nonlinear hyperbolic conservation laws, which were recently developed in [32] for structured meshes, to two-dimensional unstructured triangular meshes. The key idea of such limiters is to use the entire polynomials of the DG solutions from the troubled cell and its immediate neighboring cells, and then apply the classical WENO procedure to form a convex combination of these polynomials based on smoothness indicators and nonlinear weights, with suitable adjustments to guarantee conservation. The main advantage of this new limiter is its simplicity in implementation, especially for the unstructured meshes considered in this paper, as only information from immediate neighbors is needed and the usage of complicated geometric information of the meshes is largely avoided. Numerical results for both scalar equations and Euler systems of compressible gas dynamics are provided to illustrate the good performance of this procedure.
Unstructured Grids for Sonic Boom Analysis and Design

NASA Technical Reports Server (NTRS)

Campbell, Richard L.; Nayani, Sudheer N.

2015-01-01

An evaluation of two methods for improving the process for generating unstructured CFD grids for sonic boom analysis and design has been conducted. The process involves two steps: the generation of an inner core grid using a conventional unstructured grid generator such as VGRID, followed by the extrusion of a sheared and stretched collar grid through the outer boundary of the core grid. The first method evaluated, known as COB, automatically creates a cylindrical outer boundary definition for use in VGRID that makes the extrusion process more robust. The second method, BG, generates the collar grid by extrusion in a very efficient manner. Parametric studies have been carried out and new options evaluated for each of these codes with the goal of establishing guidelines for best practices for maintaining boom signature accuracy with as small a grid as possible. In addition, a preliminary investigation examining the use of the CDISC design method for reducing sonic boom utilizing these grids was conducted, with initial results confirming the feasibility of a new remote design approach.
Strong effects of ionizing radiation from Chernobyl on mutation rates

NASA Astrophysics Data System (ADS)

Møller, Anders Pape; Mousseau, Timothy A.

2015-02-01

In this paper we use a meta-analysis to examine the relationship between radiation and mutation rates in Chernobyl across 45 published studies, covering 30 species. Overall effect size of radiation on mutation rates estimated as Pearson's product-moment correlation coefficient was very large (E = 0.67; 95% confidence intervals (CI) 0.59 to 0.73), accounting for 44.3% of the total variance in an unstructured random-effects model. Fail-safe calculations reflecting the number of unpublished null results needed to eliminate this average effect size showed the extreme robustness of this finding (Rosenberg's method: 4135 at p = 0.05). Indirect tests did not provide any evidence of publication bias. The effect of radiation on mutations varied among taxa, with plants showing a larger effect than animals. Humans were shown to have intermediate sensitivity of mutations to radiation compared to other species. Effect size did not decrease over time, providing no evidence for an improvement in environmental conditions. The surprisingly high mean effect size suggests a strong impact of radioactive contamination on individual fitness in current and future generations, with potentially significant population-level consequences, even beyond the area contaminated with radioactive material.
ZK DrugResist 2.0: A TextMiner to extract semantic relations of drug resistance from PubMed.

PubMed

Khalid, Zoya; Sezerman, Osman Ugur

2017-05-01

Extracting useful knowledge from an unstructured textual data is a challenging task for biologists, since biomedical literature is growing exponentially on a daily basis. Building an automated method for such tasks is gaining much attention of researchers. ZK DrugResist is an online tool that automatically extracts mutations and expression changes associated with drug resistance from PubMed. In this study we have extended our tool to include semantic relations extracted from biomedical text covering drug resistance and established a server including both of these features. Our system was tested for three relations, Resistance (R), Intermediate (I) and Susceptible (S) by applying hybrid feature set. From the last few decades the focus has changed to hybrid approaches as it provides better results. In our case this approach combines rule-based methods with machine learning techniques. The results showed 97.67% accuracy with 96% precision, recall and F-measure. The results have outperformed the previously existing relation extraction systems thus can facilitate computational analysis of drug resistance against complex diseases and further can be implemented on other areas of biomedicine. Copyright © 2017 Elsevier Inc. All rights reserved.

Strong effects of ionizing radiation from Chernobyl on mutation rates.

PubMed

Møller, Anders Pape; Mousseau, Timothy A

2015-02-10

In this paper we use a meta-analysis to examine the relationship between radiation and mutation rates in Chernobyl across 45 published studies, covering 30 species. Overall effect size of radiation on mutation rates estimated as Pearson's product-moment correlation coefficient was very large (E = 0.67; 95% confidence intervals (CI) 0.59 to 0.73), accounting for 44.3% of the total variance in an unstructured random-effects model. Fail-safe calculations reflecting the number of unpublished null results needed to eliminate this average effect size showed the extreme robustness of this finding (Rosenberg's method: 4135 at p = 0.05). Indirect tests did not provide any evidence of publication bias. The effect of radiation on mutations varied among taxa, with plants showing a larger effect than animals. Humans were shown to have intermediate sensitivity of mutations to radiation compared to other species. Effect size did not decrease over time, providing no evidence for an improvement in environmental conditions. The surprisingly high mean effect size suggests a strong impact of radioactive contamination on individual fitness in current and future generations, with potentially significant population-level consequences, even beyond the area contaminated with radioactive material.
Scalable hierarchical PDE sampler for generating spatially correlated random fields using nonmatching meshes: Scalable hierarchical PDE sampler using nonmatching meshes

DOE PAGES

Osborn, Sarah; Zulian, Patrick; Benson, Thomas; ...

2018-01-30

This work describes a domain embedding technique between two nonmatching meshes used for generating realizations of spatially correlated random fields with applications to large-scale sampling-based uncertainty quantification. The goal is to apply the multilevel Monte Carlo (MLMC) method for the quantification of output uncertainties of PDEs with random input coefficients on general and unstructured computational domains. We propose a highly scalable, hierarchical sampling method to generate realizations of a Gaussian random field on a given unstructured mesh by solving a reaction–diffusion PDE with a stochastic right-hand side. The stochastic PDE is discretized using the mixed finite element method on anmore » embedded domain with a structured mesh, and then, the solution is projected onto the unstructured mesh. This work describes implementation details on how to efficiently transfer data from the structured and unstructured meshes at coarse levels, assuming that this can be done efficiently on the finest level. We investigate the efficiency and parallel scalability of the technique for the scalable generation of Gaussian random fields in three dimensions. An application of the MLMC method is presented for quantifying uncertainties of subsurface flow problems. Here, we demonstrate the scalability of the sampling method with nonmatching mesh embedding, coupled with a parallel forward model problem solver, for large-scale 3D MLMC simulations with up to 1.9·109 unknowns.« less
Scalable hierarchical PDE sampler for generating spatially correlated random fields using nonmatching meshes: Scalable hierarchical PDE sampler using nonmatching meshes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osborn, Sarah; Zulian, Patrick; Benson, Thomas

This work describes a domain embedding technique between two nonmatching meshes used for generating realizations of spatially correlated random fields with applications to large-scale sampling-based uncertainty quantification. The goal is to apply the multilevel Monte Carlo (MLMC) method for the quantification of output uncertainties of PDEs with random input coefficients on general and unstructured computational domains. We propose a highly scalable, hierarchical sampling method to generate realizations of a Gaussian random field on a given unstructured mesh by solving a reaction–diffusion PDE with a stochastic right-hand side. The stochastic PDE is discretized using the mixed finite element method on anmore » embedded domain with a structured mesh, and then, the solution is projected onto the unstructured mesh. This work describes implementation details on how to efficiently transfer data from the structured and unstructured meshes at coarse levels, assuming that this can be done efficiently on the finest level. We investigate the efficiency and parallel scalability of the technique for the scalable generation of Gaussian random fields in three dimensions. An application of the MLMC method is presented for quantifying uncertainties of subsurface flow problems. Here, we demonstrate the scalability of the sampling method with nonmatching mesh embedding, coupled with a parallel forward model problem solver, for large-scale 3D MLMC simulations with up to 1.9·109 unknowns.« less
Cellular abundance of Mps1 and the role of its carboxyl terminal tail in substrate recruitment.

PubMed

Sun, Tingting; Yang, Xiaomei; Wang, Wei; Zhang, Xiaojuan; Xu, Quanbin; Zhu, Songcheng; Kuchta, Robert; Chen, Guanjun; Liu, Xuedong

2010-12-03

Mps1 is a protein kinase that regulates normal mitotic progression and the spindle checkpoint in response to spindle damage. The levels of Mps1 are relatively low in cells during interphase but elevated in mitosis or upon activation of the spindle checkpoint, although the dynamic range of Mps1 expression and the Mps1 catalytic mechanism have not been carefully characterized. Our recent structural studies of the Mps1 kinase domain revealed that the carboxyl-terminal tail region of Mps1 is unstructured, raising the question of whether this region has any functional role in Mps1 catalysis. Here we first determined the cellular abundance of Mps1 during cell cycle progression and found that Mps1 levels vary between 60,000 per cell in early G(1) and 110,000 per cell during mitosis. We studied phosphorylation of a number of Mps1 substrates in vitro and in culture cells. Unexpectedly, we found that the unstructured carboxyl-terminal region of Mps1 plays an essential role in substrate recruitment. Kinetics studies using the purified recombinant wild type and mutant kinases indicate that the carboxyl-terminal tail is largely dispensable for autophosphorylation of Mps1 but critical for trans-phosphorylation of substrates in vitro and in cultured cells. Mps1 mutant without the unstructured tail region is defective in mediating spindle assembly checkpoint activation. Our results underscore the importance of the unstructured tail region of Mps1 in kinase activation.
Capturing a flavivirus pre-fusion intermediate.

PubMed

Kaufmann, Bärbel; Chipman, Paul R; Holdaway, Heather A; Johnson, Syd; Fremont, Daved H; Kuhn, Richard J; Diamond, Michael S; Rossmann, Michael G

2009-11-01

During cell entry of flaviviruses, low endosomal pH triggers the rearrangement of the viral surface glycoproteins to a fusion-active state that allows the release of the infectious RNA into the cytoplasm. In this work, West Nile virus was complexed with Fab fragments of the neutralizing mAb E16 and was subsequently exposed to low pH, trapping the virions in a pre-fusion intermediate state. The structure of the complex was studied by cryo-electron microscopy and provides the first structural glimpse of a flavivirus fusion intermediate near physiological conditions. A radial expansion of the outer protein layer of the virion was observed compared to the structure at pH 8. The resulting approximately 60 A-wide shell of low density between lipid bilayer and outer protein layer is likely traversed by the stem region of the E glycoprotein. By using antibody fragments, we have captured a structural intermediate of a virus that likely occurs during cell entry. The trapping of structural transition states by antibody fragments will be applicable for other processes in the flavivirus life cycle and delineating other cellular events that involve conformational rearrangements.
Connecting nitrogenase intermediates with the kinetic scheme for N2 reduction by a relaxation protocol and identification of the N2 binding state

PubMed Central

Lukoyanov, Dmitriy; Barney, Brett M.; Dean, Dennis R.; Seefeldt, Lance C.; Hoffman, Brian M.

2007-01-01

A major obstacle to understanding the reduction of N2 to NH3 by nitrogenase has been the impossibility of synchronizing electron delivery to the MoFe protein for generation of specific enzymatic intermediates. When an intermediate is trapped without synchronous electron delivery, the number of electrons, n, it has accumulated is unknown. Consequently, the intermediate is untethered from kinetic schemes for reduction, which are indexed by n. We show that a trapped intermediate itself provides a “synchronously prepared” initial state, and its relaxation to the resting state at 253 K, conditions that prevent electron delivery to MoFe protein, can be analyzed to reveal n and the nature of the relaxation reactions. The approach is applied to the “H+/H− intermediate” (A) that appears during turnover both in the presence and absence of N2 substrate. A exhibits an S = ½ EPR signal from the active-site iron–molybdenum cofactor (FeMo-co) to which are bound at least two hydrides/protons. A undergoes two-step relaxation to the resting state (C): A → B → C, where B has an S = 3/2 FeMo-co. Both steps show large solvent kinetic isotope effects: KIE ≈ 3–4 (85% D2O). In the context of the Lowe–Thorneley kinetic scheme for N2 reduction, these results provide powerful evidence that H2 is formed in both relaxation steps, that A is the catalytically central state that is activated for N2 binding by the accumulation of n = 4 electrons, and that B has accumulated n = 2 electrons. PMID:17251348
Enhanced sampling molecular dynamics simulation captures experimentally suggested intermediate and unfolded states in the folding pathway of Trp-cage miniprotein.

PubMed

Shao, Qiang; Shi, Jiye; Zhu, Weiliang

2012-09-28

The ability of molecular dynamics simulation to capturing the transient states within the folding pathway of protein is important to the understanding of protein folding mechanism. In the present study, the integrated-tempering-sampling molecular dynamics (ITS-MD) simulation was performed to investigate the transient states including intermediate and unfolded ones in the folding pathway of a miniprotein, Trp-cage. Three force fields (FF03, FF99SB, and FF96) were tested, and both intermediate and unfolded states with their characteristics in good agreement with experiments were observed during the simulations, which supports the hypothesis that observable intermediates might present in the folding pathway of small polypeptides. In addition, it was demonstrated that FF03 force field as combined with ITS-MD is in overall a more proper force field than the others in reproducing experimentally recorded properties in UVRS, ECD, and NMR, Photo-CIDNP NMR, and IR T-jump experiments, and the folding∕unfolding thermodynamics parameters, such as ΔG(U), ΔC(p), and ΔH(U) (T(m)). In summary, the present study showed that using suitable force field and energy sampling method, molecular dynamics simulation could capture the transient states within the folding pathway of protein which are consistent with the experimental measurements, and thus provide information of protein folding mechanism and thermodynamics.
Binding mechanism and dynamic conformational change of C subunit of PKA with different pathways

PubMed Central

Chu, Wen-Ting; Chu, Xiakun; Wang, Jin

2017-01-01

The catalytic subunit of PKA (PKAc) exhibits three major conformational states (open, intermediate, and closed) during the biocatalysis process. Both ATP and substrate/inhibitor can effectively induce the conformational changes of PKAc from open to closed states. Aiming to explore the mechanism of this allosteric regulation, we developed a coarse-grained model and analyzed the dynamics of conformational changes of PKAc during binding by performing molecular dynamics simulations for apo PKAc, binary PKAc (PKAc with ATP, PKAc with PKI), and ternary PKAc (PKAc with ATP and PKI). Our results suggest a mixed binding mechanism of induced fit and conformational selection, with the induced fit dominant. The ligands can drive the movements of Gly-rich loop as well as some regions distal to the active site in PKAc and stabilize them at complex state. In addition, there are two parallel pathways (pathway with PKAc-ATP as an intermediate and pathway PKAc-PKI as an intermediate) during the transition from open to closed states. By molecular dynamics simulations and rate constant analyses, we find that the pathway through PKAc-ATP intermediate is the main binding route from open to closed state because of the fact that the bound PKI will hamper ATP from successful binding and significantly increase the barrier for the second binding subprocess. These findings will provide fundamental insights of the mechanisms of PKAc conformational change upon binding. PMID:28855336
Binding mechanism and dynamic conformational change of C subunit of PKA with different pathways.

PubMed

Chu, Wen-Ting; Chu, Xiakun; Wang, Jin

2017-09-19

The catalytic subunit of PKA (PKAc) exhibits three major conformational states (open, intermediate, and closed) during the biocatalysis process. Both ATP and substrate/inhibitor can effectively induce the conformational changes of PKAc from open to closed states. Aiming to explore the mechanism of this allosteric regulation, we developed a coarse-grained model and analyzed the dynamics of conformational changes of PKAc during binding by performing molecular dynamics simulations for apo PKAc, binary PKAc (PKAc with ATP, PKAc with PKI), and ternary PKAc (PKAc with ATP and PKI). Our results suggest a mixed binding mechanism of induced fit and conformational selection, with the induced fit dominant. The ligands can drive the movements of Gly-rich loop as well as some regions distal to the active site in PKAc and stabilize them at complex state. In addition, there are two parallel pathways (pathway with PKAc-ATP as an intermediate and pathway PKAc-PKI as an intermediate) during the transition from open to closed states. By molecular dynamics simulations and rate constant analyses, we find that the pathway through PKAc-ATP intermediate is the main binding route from open to closed state because of the fact that the bound PKI will hamper ATP from successful binding and significantly increase the barrier for the second binding subprocess. These findings will provide fundamental insights of the mechanisms of PKAc conformational change upon binding.
Structural Studies of E. coli Topoisomerase III-DNA Complexes Reveal A Novel Type IA Topoisomerase-DNA Conformational Intermediate

PubMed Central

Changela, Anita; DiGate, Russell J.; Mondragón, Alfonso

2007-01-01

Summary E. coli DNA topoisomerase III belongs to the type IA family of DNA topoisomerases, which transiently cleave single-stranded DNA (ssDNA) via a 5′ phosphotyrosine intermediate. We have solved crystal structures of wild-type E. coli topoisomerase III bound to an 8-base ssDNA molecule in three different pH environments. The structures reveal the enzyme in three distinct conformational states while bound to DNA. One conformation resembles the one observed previously with a DNA-bound, catalytically inactive mutant of topoisomerase III where DNA binding realigns catalytic residues to form a functional active site. Another conformation represents a novel intermediate in which DNA is bound along the ssDNA-binding groove but does not enter the active site, which remains in a catalytically inactive, closed state. A third conformation shows an intermediate state where the enzyme is still in a closed state, but the ssDNA is starting to invade the active site. For the first time, the active site region in the presence of both the catalytic tyrosine and ssDNA substrate is revealed for a type IA DNA topoisomerase, although there is no evidence of ssDNA cleavage. Comparative analysis of the various conformational states suggests a sequence of domain movements undertaken by the enzyme upon substrate binding. PMID:17331537
Uncoupling binding of substrate CO from turnover by vanadium nitrogenase.

PubMed

Lee, Chi Chung; Fay, Aaron W; Weng, Tsu-Chien; Krest, Courtney M; Hedman, Britt; Hodgson, Keith O; Hu, Yilin; Ribbe, Markus W

2015-11-10

Biocatalysis by nitrogenase, particularly the reduction of N2 and CO by this enzyme, has tremendous significance in environment- and energy-related areas. Elucidation of the detailed mechanism of nitrogenase has been hampered by the inability to trap substrates or intermediates in a well-defined state. Here, we report the capture of substrate CO on the resting-state vanadium-nitrogenase in a catalytically competent conformation. The close resemblance of this active CO-bound conformation to the recently described structure of CO-inhibited molybdenum-nitrogenase points to the mechanistic relevance of sulfur displacement to the activation of iron sites in the cofactor for CO binding. Moreover, the ability of vanadium-nitrogenase to bind substrate in the resting-state uncouples substrate binding from subsequent turnover, providing a platform for generation of defined intermediate(s) of both CO and N2 reduction.
Pressure- and heat-induced inactivation of butyrylcholinesterase: evidence for multiple intermediates and the remnant inactivation process.

PubMed Central

Weingand-Ziade, A; Ribes, F; Renault, F; Masson, P

2001-01-01

The inactivation process of native (N) human butyrylcholinesterase (BuChE) by pressure and/or heat was found to be multi-step. It led to irreversible formation of an active intermediate (I) state and a denatured state. This series-inactivation process was described by expanding the Lumry-Eyring [Lumry, R. and Eyring, H. (1954) J. Phys. Chem. 58, 110-120] model. The intermediate state (I) was found to have a K(m) identical with that of the native state and a turnover rate (k(cat)) twofold higher than that of the native state with butyrylthiocholine as the substrate. The increased catalytic efficiency (k(cat)/K(m)) of I can be explained by a conformational change in the active-site gorge and/or restructuring of the water-molecule network in the active-site pocket, making the catalytic steps faster. However, a pressure/heat-induced covalent modification of native BuChE, affecting the catalytic machinery, cannot be ruled out. The inactivation process of BuChE induced by the combined action of pressure and heat was found to continue after interruption of pressure/temperature treatment. This secondary inactivation process was termed 'remnant inactivation'. We hypothesized that N and I were in equilibrium with populated metastable N' and I' states. The N' and I' states can either return to the active forms, N and I, or develop into inactive forms, N(')(in) and I(')(in). Both active N' and I' intermediate states displayed different rates of remnant inactivation depending on the pressure and temperature pretreatments and on the storage temperature. A first-order deactivation model describing the kinetics of the remnant inactivation of BuChE is proposed. PMID:11368776
Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations.

PubMed

Liu, Na; Duan, Mojie; Yang, Minghui

2017-08-11

The aggregation of human islet amyloid polypeptide (hIAPP) can damage the membrane of the β-cells in the pancreatic islets and induce type 2 diabetes (T2D). Growing evidences indicated that the major toxic species are small oligomers of IAPP. Due to the fast aggregation nature, it is hard to characterize the structures of IAPP oligomers by experiments, especially in the complex membrane environment. On the other side, molecular dynamics simulation can provide atomic details of the structure and dynamics of the aggregation of IAPP. In this study, all-atom bias-exchange metadynamics (BE-Meta) and unbiased molecular dynamics simulations were employed to study the structural properties of IAPP dimer in the membranes environments. A number of intermediates, including α-helical states, β-sheet states, and fully disordered states, are identified. The formation of N-terminal β-sheet structure is prior to the C-terminal β-sheet structure towards the final fibril-like structures. The α-helical intermediates have lower propensity in the dimeric hIAPP and are off-pathway intermediates. The simulations also demonstrate that the β-sheet intermediates induce more perturbation on the membrane than the α-helical and disordered states and thus pose higher disruption ability.
22. PIN CONNECTION AT JUNCTURE OF INTERMEDIATE VERTICAL WITH BOTTOM ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

22. PIN CONNECTION AT JUNCTURE OF INTERMEDIATE VERTICAL WITH BOTTOM CHORD ON PENNSYLVANIA PETIT TRUSS. HYDRAULICALLY FORGED EYES ON ROLLED STOCK. - New River Bridge, Spanning New River at State Route 623, Pembroke, Giles County, VA
Learning from Demonstration for Autonomous Navigation in Complex Unstructured Terrain

DTIC Science & Technology

2010-06-24

unstructured terrain Seraji and Howard, 2002, Huertas et al., 2005, Biesiadecki and Maimone, 2006] The common thread amongst these approaches is that they con...can be gathered either of- fline [ Seraji and Howard, 2002, Howard et al., 2007] or online [Thrun et al., 2006, Sun et al., 2007] by ob- serving where... Fe = F∗ = ~0; foreach P ie do P i∗ = planLossAugPath(start(P i e), goal(P ie), M); foreach x ∈ P ie do Fe + = Fe + Fx; foreach x ∈ P i∗ do F∗ = F∗ + Fx
Quality assessment of two- and three-dimensional unstructured meshes and validation of an upwind Euler flow solver

NASA Technical Reports Server (NTRS)

Woodard, Paul R.; Batina, John T.; Yang, Henry T. Y.

1992-01-01

Quality assessment procedures are described for two-dimensional unstructured meshes. The procedures include measurement of minimum angles, element aspect ratios, stretching, and element skewness. Meshes about the ONERA M6 wing and the Boeing 747 transport configuration are generated using an advancing front method grid generation package of programs. Solutions of Euler's equations for these meshes are obtained at low angle-of-attack, transonic conditions. Results for these cases, obtained as part of a validation study demonstrate accuracy of an implicit upwind Euler solution algorithm.
Data Storing Proposal from Heterogeneous Systems into a Specialized Repository

NASA Astrophysics Data System (ADS)

Václavová, Andrea; Tanuška, Pavol; Jánošík, Ján

2016-12-01

The aim of this paper is to analyze and to propose an appropriate system for processing and simultaneously storing a vast volume of structured and unstructured data. The paper consists of three parts. The first part addresses the issue of structured and unstructured data. The second part provides the detailed analysis of data repositories and subsequent evaluation indicating which system would be for the given type and volume of data optimal. The third part focuses on the use of gathered information to transfer data to the proposed repository.
Unstructured-grid methods development: Lessons le arned

NASA Technical Reports Server (NTRS)

Batina, John T.

1991-01-01

The development is summarized of unstructured grid methods for the solution of the equations of fluid flow and some of the lessons learned are shared. The 3-D Euler equations are solved, including spatial discretizations, temporal discretizations, and boundary conditions. An example calculation with an upwind implicit method using a CFL (Courant Friedricks Lewy) number of infinity is presented for the Boeing 747 aircraft. The results obtained in less than one hour of CPU time on a Cray-2 computer, thus demonstrating the speed and robustness of the present capability.
Parametric robust control and system identification: Unified approach

NASA Technical Reports Server (NTRS)

Keel, Leehyun

1994-01-01

Despite significant advancement in the area of robust parametric control, the problem of synthesizing such a controller is still a wide open problem. Thus, we attempt to give a solution to this important problem. Our approach captures the parametric uncertainty as an H(sub infinity) unstructured uncertainty so that H(sub infinity) synthesis techniques are applicable. Although the techniques cannot cope with the exact parametric uncertainty, they give a reasonable guideline to model the unstructured uncertainty that contains the parametric uncertainty. An additional loop shaping technique is also introduced to relax its conservatism.
3D Feature Extraction for Unstructured Grids

NASA Technical Reports Server (NTRS)

Silver, Deborah

1996-01-01

Visualization techniques provide tools that help scientists identify observed phenomena in scientific simulation. To be useful, these tools must allow the user to extract regions, classify and visualize them, abstract them for simplified representations, and track their evolution. Object Segmentation provides a technique to extract and quantify regions of interest within these massive datasets. This article explores basic algorithms to extract coherent amorphous regions from two-dimensional and three-dimensional scalar unstructured grids. The techniques are applied to datasets from Computational Fluid Dynamics and those from Finite Element Analysis.

A High-Order Finite Spectral Volume Method for Conservation Laws on Unstructured Grids

NASA Technical Reports Server (NTRS)

Wang, Z. J.; Liu, Yen; Kwak, Dochan (Technical Monitor)

2001-01-01

A time accurate, high-order, conservative, yet efficient method named Finite Spectral Volume (FSV) is developed for conservation laws on unstructured grids. The concept of a 'spectral volume' is introduced to achieve high-order accuracy in an efficient manner similar to spectral element and multi-domain spectral methods. In addition, each spectral volume is further sub-divided into control volumes (CVs), and cell-averaged data from these control volumes is used to reconstruct a high-order approximation in the spectral volume. Riemann solvers are used to compute the fluxes at spectral volume boundaries. Then cell-averaged state variables in the control volumes are updated independently. Furthermore, TVD (Total Variation Diminishing) and TVB (Total Variation Bounded) limiters are introduced in the FSV method to remove/reduce spurious oscillations near discontinuities. A very desirable feature of the FSV method is that the reconstruction is carried out only once, and analytically, and is the same for all cells of the same type, and that the reconstruction stencil is always non-singular, in contrast to the memory and CPU-intensive reconstruction in a high-order finite volume (FV) method. Discussions are made concerning why the FSV method is significantly more efficient than high-order finite volume and the Discontinuous Galerkin (DG) methods. Fundamental properties of the FSV method are studied and high-order accuracy is demonstrated for several model problems with and without discontinuities.
Lessons Learned from Numerical Simulations of the F-16XL Aircraft at Flight Conditions

NASA Technical Reports Server (NTRS)

Rizzi, Arthur; Jirasek, Adam; Lamar, John; Crippa, Simone; Badcock, Kenneth; Boelens, Oklo

2009-01-01

Nine groups participating in the Cranked Arrow Wing Aerodynamics Project International (CAWAPI) project have contributed steady and unsteady viscous simulations of a full-scale, semi-span model of the F-16XL aircraft. Three different categories of flight Reynolds/Mach number combinations were computed and compared with flight-test measurements for the purpose of code validation and improved understanding of the flight physics. Steady-state simulations are done with several turbulence models of different complexity with no topology information required and which overcome Boussinesq-assumption problems in vortical flows. Detached-eddy simulation (DES) and its successor delayed detached-eddy simulation (DDES) have been used to compute the time accurate flow development. Common structured and unstructured grids as well as individually-adapted unstructured grids were used. Although discrepancies are observed in the comparisons, overall reasonable agreement is demonstrated for surface pressure distribution, local skin friction and boundary velocity profiles at subsonic speeds. The physical modeling, steady or unsteady, and the grid resolution both contribute to the discrepancies observed in the comparisons with flight data, but at this time it cannot be determined how much each part contributes to the whole. Overall it can be said that the technology readiness of CFD-simulation technology for the study of vehicle performance has matured since 2001 such that it can be used today with a reasonable level of confidence for complex configurations.
The N–Terminal Tail of hERG Contains an Amphipathic α–Helix That Regulates Channel Deactivation

PubMed Central

Mobli, Mehdi; Ke, Ying; Kuchel, Philip W.; King, Glenn F.; Stock, Daniela; Vandenberg, Jamie I.

2011-01-01

The cytoplasmic N–terminal domain of the human ether–a–go–go related gene (hERG) K+ channel is critical for the slow deactivation kinetics of the channel. However, the mechanism(s) by which the N–terminal domain regulates deactivation remains to be determined. Here we show that the solution NMR structure of the N–terminal 135 residues of hERG contains a previously described Per–Arnt–Sim (PAS) domain (residues 26–135) as well as an amphipathic α–helix (residues 13–23) and an initial unstructured segment (residues 2–9). Deletion of residues 2–25, only the unstructured segment (residues 2–9) or replacement of the α–helix with a flexible linker all result in enhanced rates of deactivation. Thus, both the initial flexible segment and the α–helix are required but neither is sufficient to confer slow deactivation kinetics. Alanine scanning mutagenesis identified R5 and G6 in the initial flexible segment as critical for slow deactivation. Alanine mutants in the helical region had less dramatic phenotypes. We propose that the PAS domain is bound close to the central core of the channel and that the N–terminal α–helix ensures that the flexible tail is correctly orientated for interaction with the activation gating machinery to stabilize the open state of the channel. PMID:21249148
MotionFlow: Visual Abstraction and Aggregation of Sequential Patterns in Human Motion Tracking Data.

PubMed

Jang, Sujin; Elmqvist, Niklas; Ramani, Karthik

2016-01-01

Pattern analysis of human motions, which is useful in many research areas, requires understanding and comparison of different styles of motion patterns. However, working with human motion tracking data to support such analysis poses great challenges. In this paper, we propose MotionFlow, a visual analytics system that provides an effective overview of various motion patterns based on an interactive flow visualization. This visualization formulates a motion sequence as transitions between static poses, and aggregates these sequences into a tree diagram to construct a set of motion patterns. The system also allows the users to directly reflect the context of data and their perception of pose similarities in generating representative pose states. We provide local and global controls over the partition-based clustering process. To support the users in organizing unstructured motion data into pattern groups, we designed a set of interactions that enables searching for similar motion sequences from the data, detailed exploration of data subsets, and creating and modifying the group of motion patterns. To evaluate the usability of MotionFlow, we conducted a user study with six researchers with expertise in gesture-based interaction design. They used MotionFlow to explore and organize unstructured motion tracking data. Results show that the researchers were able to easily learn how to use MotionFlow, and the system effectively supported their pattern analysis activities, including leveraging their perception and domain knowledge.
Modeling North Atlantic Nor'easters With Modern Wave Forecast Models

NASA Astrophysics Data System (ADS)

Perrie, Will; Toulany, Bechara; Roland, Aron; Dutour-Sikiric, Mathieu; Chen, Changsheng; Beardsley, Robert C.; Qi, Jianhua; Hu, Yongcun; Casey, Michael P.; Shen, Hui

2018-01-01

Three state-of-the-art operational wave forecast model systems are implemented on fine-resolution grids for the Northwest Atlantic. These models are: (1) a composite model system consisting of SWAN implemented within WAVEWATCHIII® (the latter is hereafter, WW3) on a nested system of traditional structured grids, (2) an unstructured grid finite-volume wave model denoted "SWAVE," using SWAN physics, and (3) an unstructured grid finite element wind wave model denoted as "WWM" (for "wind wave model") which uses WW3 physics. Models are implemented on grid systems that include relatively large domains to capture the wave energy generated by the storms, as well as including fine-resolution nearshore regions of the southern Gulf of Maine with resolution on the scale of 25 m to simulate areas where inundation and coastal damage have occurred, due to the storms. Storm cases include three intense midlatitude cases: a spring Nor'easter storm in May 2005, the Patriot's Day storm in 2007, and the Boxing Day storm in 2010. Although these wave model systems have comparable overall properties in terms of their performance and skill, it is found that there are differences. Models that use more advanced physics, as presented in recent versions of WW3, tuned to regional characteristics, as in the Gulf of Maine and the Northwest Atlantic, can give enhanced results.
Pre- and postprocessing techniques for determining goodness of computational meshes

NASA Technical Reports Server (NTRS)

Oden, J. Tinsley; Westermann, T.; Bass, J. M.

1993-01-01

Research in error estimation, mesh conditioning, and solution enhancement for finite element, finite difference, and finite volume methods has been incorporated into AUDITOR, a modern, user-friendly code, which operates on 2D and 3D unstructured neutral files to improve the accuracy and reliability of computational results. Residual error estimation capabilities provide local and global estimates of solution error in the energy norm. Higher order results for derived quantities may be extracted from initial solutions. Within the X-MOTIF graphical user interface, extensive visualization capabilities support critical evaluation of results in linear elasticity, steady state heat transfer, and both compressible and incompressible fluid dynamics.
Effect of midgap defect states on the optical properties of Ge20Se70Te10 nano colloids

NASA Astrophysics Data System (ADS)

Cheruvalath, Ajina; Sebastian, Indu; Sebastian, Mathew; Nampoori, V. P. N.; Thomas, Sheenu

2017-10-01

In this work, we report the linear and nonlinear optical studies on a pseudo binary chalcogenide glass of composition Ge20 Se70 Te10 in its nano colloidal form. The possibility of tuning the band gap, nonlinear refractive index and nonlinear absorption of the material by changing the glass loading in the colloid has been revealed. A red shift in the band edge along with an intermediate peak in the band tail due to defect states is observed with increasing concentration. Photoluminescence studies confirm the existence of intermediate defect states in the bandgap. Nonlinear properties analyzed with open and closed aperture z scan technique reveal that the nonlinear refraction enhances due to resonant effects as the band gap of the colloid gets near the one photon absorption edge. The nonlinear absorption is prominent in the concentrated sample due to the presence of defect states which acts as an intermediate level in two step photon absorption.
Dynamic-load-enabled ultra-low power multiple-state RRAM devices.

PubMed

Yang, Xiang; Chen, I-Wei

2012-01-01

Bipolar resistance-switching materials allowing intermediate states of wide-varying resistance values hold the potential of drastically reduced power for non-volatile memory. To exploit this potential, we have introduced into a nanometallic resistance-random-access-memory (RRAM) device an asymmetric dynamic load, which can reliably lower switching power by orders of magnitude. The dynamic load is highly resistive during on-switching allowing access to the highly resistive intermediate states; during off-switching the load vanishes to enable switching at low voltage. This approach is entirely scalable and applicable to other bipolar RRAM with intermediate states. The projected power is 12 nW for a 100 × 100 nm(2) device and 500 pW for a 10 × 10 nm(2) device. The dynamic range of the load can be increased to allow power to be further decreased by taking advantage of the exponential decay of wave-function in a newly discovered nanometallic random material, reaching possibly 1 pW for a 10×10 nm(2) nanometallic RRAM device.
[Artificial Cysteine Bridges on the Surface of Green Fluorescent Protein Affect Hydration of Its Transition and Intermediate States].

PubMed

Melnik, T N; Nagibina, G S; Surin, A K; Glukhova, K A; Melnik, B S

2018-01-01

Studying the effect of cysteine bridges on different energy levels of multistage folding proteins will enable a better understanding of the process of folding and functioning of globular proteins. In particular, it will create prospects for directed change in the stability and rate of protein folding. In this work, using the method of differential scanning microcalorimetry, we have studied the effect of three cysteine bridges introduced in different structural elements of the green fluorescent protein on the denaturation enthalpies, activation energies, and heat-capacity increments when this protein passes from native to intermediate and transition states. The studies have allowed us to confirm that, with this protein denaturation, the process hardly damages the structure initially, but then changes occur in the protein structure in the region of 4-6 beta sheets. The cysteine bridge introduced in this region decreases the hydration of the second transition state and increases the hydration of the second intermediate state during the thermal denaturation of the green fluorescent protein.
Point Mutations in Membrane Proteins Reshape Energy Landscape and Populate Different Unfolding Pathways

PubMed Central

Sapra, K. Tanuj; Balasubramanian, G. Prakash; Labudde, Dirk; Bowie, James U.; Muller, Daniel J.

2009-01-01

Using single-molecule force spectroscopy, we investigated the effect of single point mutations on the energy landscape and unfolding pathways of the transmembrane protein bacteriorhodopsin. We show that the unfolding energy barriers in the energy landscape of the membrane protein followed a simple two-state behavior and represent a manifestation of many converging unfolding pathways. Although the unfolding pathways of wild-type and mutant bacteriorhodopsin did not change, indicating the presence of same ensemble of structural unfolding intermediates, the free energies of the rate-limiting transition states of the bacteriorhodopsin mutants decreased as the distance of those transition states to the folded intermediate states decreased. Thus, all mutants exhibited Hammond behavior and a change in the free energies of the intermediates along the unfolding reaction coordinate and, consequently, their relative occupancies. This is the first experimental proof showing that point mutations can reshape the free energy landscape of a membrane protein and force single proteins to populate certain unfolding pathways over others. PMID:18191146
Nuclear Resonance Vibrational Spectroscopic Definition of Peroxy Intermediates in Nonheme Iron Sites

DOE PAGES

Sutherlin, Kyle D.; Liu, Lei V.; Lee, Yong-Min; ...

2016-11-02

Fe III-(hydro)peroxy intermediates have been isolated in two classes of mononuclear nonheme Fe enzymes that are important in bioremediation: the Rieske dioxygenases and the extradiol dioxygenases. The binding mode and protonation state of the peroxide moieties in these intermediates are not well-defined, due to a lack of vibrational structural data. Nuclear resonance vibrational spectroscopy (NRVS) is an important technique for obtaining vibrational information on these and other intermediates, as it is sensitive to all normal modes with Fe displacement. Here in this paper, we present the NRVS spectra of side-on Fe III-peroxy and end-on Fe III-hydroperoxy model complexes and assignmore » these spectra using calibrated DFT calculations. We then use DFT calculations to define and understand the changes in the NRVS spectra that arise from protonation and from opening the Fe–O–O angle. This study identifies four spectroscopic handles that will enable definition of the binding mode and protonation state of Fe III-peroxy intermediates in mononuclear nonheme Fe enzymes. These structural differences are important in determining the frontier molecular orbitals available for reactivity.« less
Nuclear Resonance Vibrational Spectroscopic Definition of Peroxy Intermediates in Nonheme Iron Sites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sutherlin, Kyle D.; Liu, Lei V.; Lee, Yong-Min

Fe III-(hydro)peroxy intermediates have been isolated in two classes of mononuclear nonheme Fe enzymes that are important in bioremediation: the Rieske dioxygenases and the extradiol dioxygenases. The binding mode and protonation state of the peroxide moieties in these intermediates are not well-defined, due to a lack of vibrational structural data. Nuclear resonance vibrational spectroscopy (NRVS) is an important technique for obtaining vibrational information on these and other intermediates, as it is sensitive to all normal modes with Fe displacement. Here in this paper, we present the NRVS spectra of side-on Fe III-peroxy and end-on Fe III-hydroperoxy model complexes and assignmore » these spectra using calibrated DFT calculations. We then use DFT calculations to define and understand the changes in the NRVS spectra that arise from protonation and from opening the Fe–O–O angle. This study identifies four spectroscopic handles that will enable definition of the binding mode and protonation state of Fe III-peroxy intermediates in mononuclear nonheme Fe enzymes. These structural differences are important in determining the frontier molecular orbitals available for reactivity.« less
Nuclear Resonance Vibrational Spectroscopic Definition of Peroxy Intermediates in Nonheme Iron Sites.

PubMed

Sutherlin, Kyle D; Liu, Lei V; Lee, Yong-Min; Kwak, Yeonju; Yoda, Yoshitaka; Saito, Makina; Kurokuzu, Masayuki; Kobayashi, Yasuhiro; Seto, Makoto; Que, Lawrence; Nam, Wonwoo; Solomon, Edward I

2016-11-02

Fe III -(hydro)peroxy intermediates have been isolated in two classes of mononuclear nonheme Fe enzymes that are important in bioremediation: the Rieske dioxygenases and the extradiol dioxygenases. The binding mode and protonation state of the peroxide moieties in these intermediates are not well-defined, due to a lack of vibrational structural data. Nuclear resonance vibrational spectroscopy (NRVS) is an important technique for obtaining vibrational information on these and other intermediates, as it is sensitive to all normal modes with Fe displacement. Here, we present the NRVS spectra of side-on Fe III -peroxy and end-on Fe III -hydroperoxy model complexes and assign these spectra using calibrated DFT calculations. We then use DFT calculations to define and understand the changes in the NRVS spectra that arise from protonation and from opening the Fe-O-O angle. This study identifies four spectroscopic handles that will enable definition of the binding mode and protonation state of Fe III -peroxy intermediates in mononuclear nonheme Fe enzymes. These structural differences are important in determining the frontier molecular orbitals available for reactivity.
Multi-Hop Teleportation of an Unknown Qubit State Based on W States

NASA Astrophysics Data System (ADS)

Zhou, Xiang-Zhen; Yu, Xu-Tao; Zhang, Zai-Chen

2018-04-01

Quantum teleportation is important in quantum communication networks. Considering that quantum state information is also transmitted between two distant nodes, intermediated nodes are employed and two multi-hop teleportation protocols based on W state are proposed. One is hop-by-hop teleportation protocol and the other is the improved multi-hop teleportation protocol with centralized unitary transformation. In hop-by-hop protocol, the transmitted quantum state needs to be recovered at every node on the route. In improved multi-hop teleportation protocol with centralized unitary transformation, intermediate nodes need not to recover the transmitted quantum state. Compared to the hop-by-hop protocol, the improved protocol can reduce the transmission delay and improve the transmission efficiency.
Folding of the four-helix bundle FF domain from a compact on-pathway intermediate state is governed predominantly by water motion.

PubMed

Sekhar, Ashok; Vallurupalli, Pramodh; Kay, Lewis E

2012-11-20

Friction plays a critical role in protein folding. Frictional forces originating from random solvent and protein fluctuations both retard motion along the folding pathway and activate protein molecules to cross free energy barriers. Studies of friction thus may provide insights into the driving forces underlying protein conformational dynamics. However, the molecular origin of friction in protein folding remains poorly understood because, with the exception of the native conformer, there generally is little detailed structural information on the other states participating in the folding process. Here, we study the folding of the four-helix bundle FF domain that proceeds via a transiently formed, sparsely populated compact on-pathway folding intermediate whose structure was elucidated previously. Because the intermediate is stabilized by both native and nonnative interactions, friction in the folding transition between intermediate and folded states is expected to arise from intrachain reorganization in the protein. However, the viscosity dependencies of rates of folding from or unfolding to the intermediate, as established by relaxation dispersion NMR spectroscopy, clearly indicate that contributions from internal friction are small relative to those from solvent, so solvent frictional forces drive the folding process. Our results emphasize the importance of solvent dynamics in mediating the interconversion between protein configurations, even those that are highly compact, and in equilibrium folding/unfolding fluctuations in general.
Characterization of Intermediate Oxidation States in CO2 Activation

NASA Astrophysics Data System (ADS)

Dodson, Leah G.; Thompson, Michael C.; Weber, J. Mathias

2018-04-01

Redox chemistry during the activation of carbon dioxide involves changing the charge state in a CO2 molecular unit. However, such changes are usually not well described by integer formal charges, and one can think of COO functional units as being in intermediate oxidation states. In this article, we discuss the properties of CO2 and CO2-based functional units in various charge states. Besides covering isolated CO2 and its ions, we describe the CO2-based ionic species formate, oxalate, and carbonate. Finally, we provide an overview of CO2-based functional groups and ligands in clusters and metal-organic complexes.
Towards a drift-free multi-level Phase Change Memory

NASA Astrophysics Data System (ADS)

Cinar, Ibrahim; Ozdemir, Servet; Cogulu, Egecan; Gokce, Aisha; Stipe, Barry; Katine, Jordan; Aktas, Gulen; Ozatay, Ozhan

For ultra-high density data storage applications, Phase Change Memory (PCM) is considered a potentially disruptive technology. Yet, the long-term reliability of the logic levels corresponding to the resistance states of a PCM device is an important issue for a stable device operation since the resistance levels drift uncontrollably in time. The underlying mechanism for the resistance drift is considered as the structural relaxation and spontaneous crystallization at elevated temperatures. We fabricated a nanoscale single active layer-phase change memory cell with three resistance levels corresponding to crystalline, amorphous and intermediate states by controlling the current injection site geometry. For the intermediate state and the reset state, the activation energies and the trap distances have been found to be 0.021 eV and 0.235 eV, 1.31 nm and 7.56 nm, respectively. We attribute the ultra-low and weakly temperature dependent drift coefficient of the intermediate state (ν = 0.0016) as opposed to that of the reset state (ν = 0.077) as being due to the dominant contribution of the interfacial defects in electrical transport in the case of the mixed phase. Our results indicate that the engineering of interfacial defects will enable a drift-free multi-level PCM device design.
Multipulse spectroscopy on the wild-type and YM210W Bacterial Reaction Centre uncovers a new intermediate state in the special pair excited state

NASA Astrophysics Data System (ADS)

Cohen Stuart, T. A.; van Grondelle, R.

2009-06-01

The Bacterial Reaction Centre (BRC) has a complex electronic excited state, P ∗, that evolves into subsequent charge separated product states P +H - and P +B -. Pump-dump-probe spectroscopy on the wild-type BRC and on YM210W, a mutant with a stabilized, long-lived P ∗ excited state, has uncovered a new charge-separated state in both BRC's. When P ∗ is dumped, a fraction of its population is transferred to this state that has a strong Stark shift in the accessory bacteriochlorophyll (B M) region which serves as a signature for P + and a lifetime highly comparable to the slow phase of P ∗ decay. This lead us propose this intermediate to be P +/P -.
Unstructured Cartesian refinement with sharp interface immersed boundary method for 3D unsteady incompressible flows

NASA Astrophysics Data System (ADS)

Angelidis, Dionysios; Chawdhary, Saurabh; Sotiropoulos, Fotis

2016-11-01

A novel numerical method is developed for solving the 3D, unsteady, incompressible Navier-Stokes equations on locally refined fully unstructured Cartesian grids in domains with arbitrarily complex immersed boundaries. Owing to the utilization of the fractional step method on an unstructured Cartesian hybrid staggered/non-staggered grid layout, flux mismatch and pressure discontinuity issues are avoided and the divergence free constraint is inherently satisfied to machine zero. Auxiliary/hanging nodes are used to facilitate the discretization of the governing equations. The second-order accuracy of the solver is ensured by using multi-dimension Lagrange interpolation operators and appropriate differencing schemes at the interface of regions with different levels of refinement. The sharp interface immersed boundary method is augmented with local near-boundary refinement to handle arbitrarily complex boundaries. The discrete momentum equation is solved with the matrix free Newton-Krylov method and the Krylov-subspace method is employed to solve the Poisson equation. The second-order accuracy of the proposed method on unstructured Cartesian grids is demonstrated by solving the Poisson equation with a known analytical solution. A number of three-dimensional laminar flow simulations of increasing complexity illustrate the ability of the method to handle flows across a range of Reynolds numbers and flow regimes. Laminar steady and unsteady flows past a sphere and the oblique vortex shedding from a circular cylinder mounted between two end walls demonstrate the accuracy, the efficiency and the smooth transition of scales and coherent structures across refinement levels. Large-eddy simulation (LES) past a miniature wind turbine rotor, parameterized using the actuator line approach, indicates the ability of the fully unstructured solver to simulate complex turbulent flows. Finally, a geometry resolving LES of turbulent flow past a complete hydrokinetic turbine illustrates the potential of the method to simulate turbulent flows past geometrically complex bodies on locally refined meshes. In all the cases, the results are found to be in very good agreement with published data and savings in computational resources are achieved.
An Efficient Scheme of Quantum Wireless Multi-hop Communication using Coefficient Matrix

NASA Astrophysics Data System (ADS)

Zhao, Bei; Zha, Xin-Wei; Duan, Ya-Jun; Sun, Xin-Mei

2015-08-01

By defining the coefficient matrix, a new quantum teleportation scheme in quantum wireless multi-hop network is proposed. With the help of intermediate nodes, an unknown qubit state can be teleported between two distant nodes which do not share entanglement in advance. Arbitrary Bell pairs and entanglement swapping are utilized for establishing quantum channel among intermediate nodes. Using collapsed matrix, the initial quantum state can be perfectly recovered at the destination.

JPRS Report, China

DTIC Science & Technology

1987-12-31

inconsistent with Japan’s declared policy of opening up her markets. JPRS-CAR-87-061 31 December 1987 28 ECONOMIC 2. The "three lows "— low oil prices, the...intermediate- range warheads in Soviet Asia and the United States, respectively. But the United States and some Western European nations soon demanded...Union insisted on keeping 100 intermediate- range guided missiles in Asia while balking at the U.S. demand that it be allowed to deploy an equal
Activation pathway of Src kinase reveals intermediate states as novel targets for drug design

PubMed Central

Shukla, Diwakar; Meng, Yilin; Roux, Benoît; Pande, Vijay S.

2014-01-01

Unregulated activation of Src kinases leads to aberrant signaling, uncontrolled growth, and differentiation of cancerous cells. Reaching a complete mechanistic understanding of large scale conformational transformations underlying the activation of kinases could greatly help in the development of therapeutic drugs for the treatment of these pathologies. In principle, the nature of conformational transition could be modeled in silico via atomistic molecular dynamics simulations, although this is very challenging due to the long activation timescales. Here, we employ a computational paradigm that couples transition pathway techniques and Markov state model-based massively distributed simulations for mapping the conformational landscape of c-src tyrosine kinase. The computations provide the thermodynamics and kinetics of kinase activation for the first time, and help identify key structural intermediates. Furthermore, the presence of a novel allosteric site in an intermediate state of c-src that could be potentially utilized for drug design is predicted. PMID:24584478
Singlet-to-triplet intermediates and triplet exciton dynamics in pentacene thinfilms

NASA Astrophysics Data System (ADS)

Thorsmolle, Verner; Korber, Michael; Obergfell, Emanuel; Kuhlman, Thomas; Campbell, Ian; Crone, Brian; Taylor, Antoinette; Averitt, Richard; Demsar, Jure

Singlet-to-triplet fission in organic semiconductors is a spin-conserving multiexciton process in which one spin-zero singlet excitation is converted into two spin-one triplet excitations on an ultrafast timescale. Current scientific interest into this carrier multiplication process is largely driven by prospects of enhancing the efficiency in photovoltaic applications by generating two long-lived triplet excitons by one photon. The fission process is known to involve intermediate states, known as correlated triplet pairs, with an overall singlet character, before being interchanged into uncorrelated triplets. Here we use broadband femtosecond real-time spectroscopy to study the excited state dynamics in pentacene thin films, elucidating the fission process and the role of intermediate triplet states. VKT and AJT acknowledge support by the LDRD program at Los Alamos National Laboratory and the Department of Energy, Grant No. DE-FG02-04ER118. MK, MO and JD acknowledge support by the Alexander von Humboldt Foundation.
Terrain-driven unstructured mesh development through semi-automatic vertical feature extraction

NASA Astrophysics Data System (ADS)

Bilskie, Matthew V.; Coggin, David; Hagen, Scott C.; Medeiros, Stephen C.

2015-12-01

A semi-automated vertical feature terrain extraction algorithm is described and applied to a two-dimensional, depth-integrated, shallow water equation inundation model. The extracted features describe what are commonly sub-mesh scale elevation details (ridge and valleys), which may be ignored in standard practice because adequate mesh resolution cannot be afforded. The extraction algorithm is semi-automated, requires minimal human intervention, and is reproducible. A lidar-derived digital elevation model (DEM) of coastal Mississippi and Alabama serves as the source data for the vertical feature extraction. Unstructured mesh nodes and element edges are aligned to the vertical features and an interpolation algorithm aimed at minimizing topographic elevation error assigns elevations to mesh nodes via the DEM. The end result is a mesh that accurately represents the bare earth surface as derived from lidar with element resolution in the floodplain ranging from 15 m to 200 m. To examine the influence of the inclusion of vertical features on overland flooding, two additional meshes were developed, one without crest elevations of the features and another with vertical features withheld. All three meshes were incorporated into a SWAN+ADCIRC model simulation of Hurricane Katrina. Each of the three models resulted in similar validation statistics when compared to observed time-series water levels at gages and post-storm collected high water marks. Simulated water level peaks yielded an R2 of 0.97 and upper and lower 95% confidence interval of ∼ ± 0.60 m. From the validation at the gages and HWM locations, it was not clear which of the three model experiments performed best in terms of accuracy. Examination of inundation extent among the three model results were compared to debris lines derived from NOAA post-event aerial imagery, and the mesh including vertical features showed higher accuracy. The comparison of model results to debris lines demonstrates that additional validation techniques are necessary for state-of-the-art flood inundation models. In addition, the semi-automated, unstructured mesh generation process presented herein increases the overall accuracy of simulated storm surge across the floodplain without reliance on hand digitization or sacrificing computational cost.
Resolving high-frequency internal waves generated at an isolated coral atoll using an unstructured grid ocean model

NASA Astrophysics Data System (ADS)

Rayson, Matthew D.; Ivey, Gregory N.; Jones, Nicole L.; Fringer, Oliver B.

2018-02-01

We apply the unstructured grid hydrodynamic model SUNTANS to investigate the internal wave dynamics around Scott Reef, Western Australia, an isolated coral reef atoll located on the edge of the continental shelf in water depths of 500,m and more. The atoll is subject to strong semi-diurnal tidal forcing and consists of two relatively shallow lagoons separated by a 500 m deep, 2 km wide and 15 km long channel. We focus on the dynamics in this channel as the internal tide-driven flow and resulting mixing is thought to be a key mechanism controlling heat and nutrient fluxes into the reef lagoons. We use an unstructured grid to discretise the domain and capture both the complex topography and the range of internal wave length scales in the channel flow. The model internal wave field shows super-tidal frequency lee waves generated by the combination of the steep channel topography and strong tidal flow. We evaluate the model performance using observations of velocity and temperature from two through water-column moorings in the channel separating the two reefs. Three different global ocean state estimate datasets (global HYCOM, CSIRO Bluelink, CSIRO climatology atlas) were used to provide the model initial and boundary conditions, and the model outputs from each were evaluated against the field observations. The scenario incorporating the CSIRO Bluelink data performed best in terms of through-water column Murphy skill scores of water temperature and eastward velocity variability in the channel. The model captures the observed vertical structure of the tidal (M2) and super-tidal (M4) frequency temperature and velocity oscillations. The model also predicts the direction and magnitude of the M2 internal tide energy flux. An energy analysis reveals a net convergence of the M2 energy flux and a divergence of the M4 energy flux in the channel, indicating the channel is a region of either energy transfer to higher frequencies or energy loss to dissipation. This conclusion is supported by the mooring observations that reveal high frequency lee waves breaking on the turning phase of the tide.
Aerodynamic Shape Sensitivity Analysis and Design Optimization of Complex Configurations Using Unstructured Grids

NASA Technical Reports Server (NTRS)

Taylor, Arthur C., III; Newman, James C., III; Barnwell, Richard W.

1997-01-01

A three-dimensional unstructured grid approach to aerodynamic shape sensitivity analysis and design optimization has been developed and is extended to model geometrically complex configurations. The advantage of unstructured grids (when compared with a structured-grid approach) is their inherent ability to discretize irregularly shaped domains with greater efficiency and less effort. Hence, this approach is ideally suited for geometrically complex configurations of practical interest. In this work the nonlinear Euler equations are solved using an upwind, cell-centered, finite-volume scheme. The discrete, linearized systems which result from this scheme are solved iteratively by a preconditioned conjugate-gradient-like algorithm known as GMRES for the two-dimensional geometry and a Gauss-Seidel algorithm for the three-dimensional; similar procedures are used to solve the accompanying linear aerodynamic sensitivity equations in incremental iterative form. As shown, this particular form of the sensitivity equation makes large-scale gradient-based aerodynamic optimization possible by taking advantage of memory efficient methods to construct exact Jacobian matrix-vector products. Simple parameterization techniques are utilized for demonstrative purposes. Once the surface has been deformed, the unstructured grid is adapted by considering the mesh as a system of interconnected springs. Grid sensitivities are obtained by differentiating the surface parameterization and the grid adaptation algorithms with ADIFOR (which is an advanced automatic-differentiation software tool). To demonstrate the ability of this procedure to analyze and design complex configurations of practical interest, the sensitivity analysis and shape optimization has been performed for a two-dimensional high-lift multielement airfoil and for a three-dimensional Boeing 747-200 aircraft.
Agarose Gel Electrophoresis Reveals Structural Fluidity of a Phage T3 DNA Packaging Intermediate

PubMed Central

Serwer, Philip; Wright, Elena T.

2012-01-01

We find a new aspect of DNA packaging-associated structural fluidity for phage T3 capsids. The procedure is (1) glutaraldehyde cross-linking of in vivo DNA packaging intermediates for stabilization of structure and then (2) determining of effective radius by two-dimensional agarose gel electrophoresis (2d-AGE). The intermediates are capsids with incompletely packaged DNA (ipDNA) and without an external DNA segment; these intermediates are called ipDNA-capsids. We initially increase production of ipDNA-capsids by raising NaCl concentration during in vivo DNA packaging. By 2d-AGE, we find a new state of contracted shell for some particles of one previously identified ipDNA-capsid. The contracted shell-state is found when ipDNA length/mature DNA length (F) is above 0.17, but not at lower F. Some contracted-shell ipDNA-capsids have the phage tail; others do not. The contracted-shell ipDNA-capsids are explained by premature DNA maturation cleavage that makes accessible a contracted-shell intermediate of a cycle of the T3 DNA packaging motor. The analysis of ipDNA-capsids, rather than intermediates with uncleaved DNA, provides a simplifying strategy for a complete biochemical analysis of in vivo DNA packaging. PMID:22222979
Ionic and Covalent Stabilization of Intermediates and Transition States in Catalysis by Solid Acids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deshlahra, Prashant; Carr, Robert T.; Iglesia, Enrique

Reactivity descriptors describe catalyst properties that determine the stability of kinetically relevant transition states and adsorbed intermediates. Theoretical descriptors, such as deprotonation energies (DPE), rigorously account for Brønsted acid strength for catalytic solids with known structure. Here, mechanistic interpretations of methanol dehydration turnover rates are used to assess how charge reorganization (covalency) and electrostatic interactions determine DPE and how such interactions are recovered when intermediates and transition states interact with the conjugate anion in W and Mo polyoxometalate (POM) clusters and gaseous mineral acids. Turnover rates are lower and kinetically relevant species are less stable on Mo than W POMmore » clusters with similar acid strength, and such species are more stable on mineral acids than that predicted from W-POM DPE–reactivity trends, indicating that DPE and acid strength are essential but incomplete reactivity descriptors. Born–Haber thermochemical cycles indicate that these differences reflect more effective charge reorganization upon deprotonation of Mo than W POM clusters and the much weaker reorganization in mineral acids. Such covalency is disrupted upon deprotonation but cannot be recovered fully upon formation of ion pairs at transition states. Predictive descriptors of reactivity for general classes of acids thus require separate assessments of the covalent and ionic DPE components. Here, we describe methods to estimate electrostatic interactions, which, taken together with energies derived from density functional theory, give the covalent and ionic energy components of protons, intermediates, and transition states. In doing so, we provide a framework to predict the reactive properties of protons for chemical reactions mediated by ion-pair transition states.« less
Protein vivisection reveals elusive intermediates in folding

PubMed Central

Zheng, Zhongzhou; Sosnick, Tobin R.

2010-01-01

Although most folding intermediates escape detection, their characterization is crucial to the elucidation of folding mechanisms. Here we outline a powerful strategy to populate partially unfolded intermediates: A buried aliphatic residue is substituted with a charged residue (e.g., Leu→Glu−) to destabilize and unfold a specific region of the protein. We apply this strategy to Ubiquitin, reversibly trapping a folding intermediate in which the β5 strand is unfolded. The intermediate refolds to a native-like structure upon charge neutralization under mildly acidic conditions. Characterization of the trapped intermediate using NMR and hydrogen exchange methods identifies a second folding intermediate and reveals the order and free energies of the two major folding events on the native side of the rate-limiting step. This general strategy may be combined with other methods and have broad applications in the study of protein folding and other reactions that require trapping of high energy states. PMID:20144618
Pathways and intermediates in forced unfolding of spectrin repeats.

PubMed

Altmann, Stephan M; Grünberg, Raik G; Lenne, Pierre-François; Ylänne, Jari; Raae, Arnt; Herbert, Kristina; Saraste, Matti; Nilges, Michael; Hörber, J K Heinrich

2002-08-01

Spectrin repeats are triple-helical coiled-coil domains found in many proteins that are regularly subjected to mechanical stress. We used atomic force microscopy technique and steered molecular dynamics simulations to study the behavior of a wild-type spectrin repeat and two mutants. The experiments indicate that spectrin repeats can form stable unfolding intermediates when subjected to external forces. In the simulations the unfolding proceeded via a variety of pathways. Stable intermediates were associated to kinking of the central helix close to a proline residue. A mutant stabilizing the central helix showed no intermediates in experiments, in agreement with simulation. Spectrin repeats may thus function as elastic elements, extendable to intermediate states at various lengths.
42 CFR 442.1 - Basis and purpose.

Code of Federal Regulations, 2014 CFR

2014-10-01

...) MEDICAL ASSISTANCE PROGRAMS STANDARDS FOR PAYMENT TO NURSING FACILITIES AND INTERMEDIATE CARE FACILITIES... of services furnished by nursing facilities and intermediate care facilities for individuals with... agreements; Section 1902(a)(28), nursing facility standards; Section 1902(a)(33)(B), State survey agency...
Parallel SOR methods with a parabolic-diffusion acceleration technique for solving an unstructured-grid Poisson equation on 3D arbitrary geometries

NASA Astrophysics Data System (ADS)

Zapata, M. A. Uh; Van Bang, D. Pham; Nguyen, K. D.

2016-05-01

This paper presents a parallel algorithm for the finite-volume discretisation of the Poisson equation on three-dimensional arbitrary geometries. The proposed method is formulated by using a 2D horizontal block domain decomposition and interprocessor data communication techniques with message passing interface. The horizontal unstructured-grid cells are reordered according to the neighbouring relations and decomposed into blocks using a load-balanced distribution to give all processors an equal amount of elements. In this algorithm, two parallel successive over-relaxation methods are presented: a multi-colour ordering technique for unstructured grids based on distributed memory and a block method using reordering index following similar ideas of the partitioning for structured grids. In all cases, the parallel algorithms are implemented with a combination of an acceleration iterative solver. This solver is based on a parabolic-diffusion equation introduced to obtain faster solutions of the linear systems arising from the discretisation. Numerical results are given to evaluate the performances of the methods showing speedups better than linear.
Irreconcilable difference between quantum walks and adiabatic quantum computing

NASA Astrophysics Data System (ADS)

Wong, Thomas G.; Meyer, David A.

2016-06-01

Continuous-time quantum walks and adiabatic quantum evolution are two general techniques for quantum computing, both of which are described by Hamiltonians that govern their evolutions by Schrödinger's equation. In the former, the Hamiltonian is fixed, while in the latter, the Hamiltonian varies with time. As a result, their formulations of Grover's algorithm evolve differently through Hilbert space. We show that this difference is fundamental; they cannot be made to evolve along each other's path without introducing structure more powerful than the standard oracle for unstructured search. For an adiabatic quantum evolution to evolve like the quantum walk search algorithm, it must interpolate between three fixed Hamiltonians, one of which is complex and introduces structure that is stronger than the oracle for unstructured search. Conversely, for a quantum walk to evolve along the path of the adiabatic search algorithm, it must be a chiral quantum walk on a weighted, directed star graph with structure that is also stronger than the oracle for unstructured search. Thus, the two techniques, although similar in being described by Hamiltonians that govern their evolution, compute by fundamentally irreconcilable means.
Towards a new multiscale air quality transport model using the fully unstructured anisotropic adaptive mesh technology of Fluidity (version 4.1.9)

NASA Astrophysics Data System (ADS)

Zheng, J.; Zhu, J.; Wang, Z.; Fang, F.; Pain, C. C.; Xiang, J.

2015-10-01

An integrated method of advanced anisotropic hr-adaptive mesh and discretization numerical techniques has been, for first time, applied to modelling of multiscale advection-diffusion problems, which is based on a discontinuous Galerkin/control volume discretization on unstructured meshes. Over existing air quality models typically based on static-structured grids using a locally nesting technique, the advantage of the anisotropic hr-adaptive model has the ability to adapt the mesh according to the evolving pollutant distribution and flow features. That is, the mesh resolution can be adjusted dynamically to simulate the pollutant transport process accurately and effectively. To illustrate the capability of the anisotropic adaptive unstructured mesh model, three benchmark numerical experiments have been set up for two-dimensional (2-D) advection phenomena. Comparisons have been made between the results obtained using uniform resolution meshes and anisotropic adaptive resolution meshes. Performance achieved in 3-D simulation of power plant plumes indicates that this new adaptive multiscale model has the potential to provide accurate air quality modelling solutions effectively.
A bias correction for covariance estimators to improve inference with generalized estimating equations that use an unstructured correlation matrix.

PubMed

Westgate, Philip M

2013-07-20

Generalized estimating equations (GEEs) are routinely used for the marginal analysis of correlated data. The efficiency of GEE depends on how closely the working covariance structure resembles the true structure, and therefore accurate modeling of the working correlation of the data is important. A popular approach is the use of an unstructured working correlation matrix, as it is not as restrictive as simpler structures such as exchangeable and AR-1 and thus can theoretically improve efficiency. However, because of the potential for having to estimate a large number of correlation parameters, variances of regression parameter estimates can be larger than theoretically expected when utilizing the unstructured working correlation matrix. Therefore, standard error estimates can be negatively biased. To account for this additional finite-sample variability, we derive a bias correction that can be applied to typical estimators of the covariance matrix of parameter estimates. Via simulation and in application to a longitudinal study, we show that our proposed correction improves standard error estimation and statistical inference. Copyright © 2012 John Wiley & Sons, Ltd.
The relation of locus-of-control orientation and task structure to problem-solving performance of sixth-grade student pairs

NASA Astrophysics Data System (ADS)

Main, June Dewey; Budd Rowe, Mary

This study investigated the relationship of locus-of-control orientations and task structure to the science problem-solving performance of 100 same-sex, sixth-grade student pairs. Pairs performed a four-variable problem-solving task, racing cylinders down a ramp in a series of trials to determine the 3 fastest of 18 different cylinders. The task was completed in one of two treatment conditions: the structured condition with moderate cuing and the unstructured condition with minimal cuing. Pairs completed an after-task assessment, predicting the results of proposed cylinder races, to measure the ability to understand and apply task concepts. Overall conclusions were: (1) There was no relationship between locus-of-control orientation and effectiveness of problem-solving strategy; (2) internality was significantly related to higher accuracy on task solutions and on after-task predictions; (3) there was no significant relationship between task structure and effectiveness of problem-solving strategy; (4) solutions to the task were more accurate in the unstructured task condition; (5) internality related to more accurate solutions in the unstructured task condition.
Obstacle Classification and 3D Measurement in Unstructured Environments Based on ToF Cameras

PubMed Central

Yu, Hongshan; Zhu, Jiang; Wang, Yaonan; Jia, Wenyan; Sun, Mingui; Tang, Yandong

2014-01-01

Inspired by the human 3D visual perception system, we present an obstacle detection and classification method based on the use of Time-of-Flight (ToF) cameras for robotic navigation in unstructured environments. The ToF camera provides 3D sensing by capturing an image along with per-pixel 3D space information. Based on this valuable feature and human knowledge of navigation, the proposed method first removes irrelevant regions which do not affect robot's movement from the scene. In the second step, regions of interest are detected and clustered as possible obstacles using both 3D information and intensity image obtained by the ToF camera. Consequently, a multiple relevance vector machine (RVM) classifier is designed to classify obstacles into four possible classes based on the terrain traversability and geometrical features of the obstacles. Finally, experimental results in various unstructured environments are presented to verify the robustness and performance of the proposed approach. We have found that, compared with the existing obstacle recognition methods, the new approach is more accurate and efficient. PMID:24945679
First benchmark of the Unstructured Grid Adaptation Working Group

NASA Technical Reports Server (NTRS)

Ibanez, Daniel; Barral, Nicolas; Krakos, Joshua; Loseille, Adrien; Michal, Todd; Park, Mike

2017-01-01

Unstructured grid adaptation is a technology that holds the potential to improve the automation and accuracy of computational fluid dynamics and other computational disciplines. Difficulty producing the highly anisotropic elements necessary for simulation on complex curved geometries that satisfies a resolution request has limited this technology's widespread adoption. The Unstructured Grid Adaptation Working Group is an open gathering of researchers working on adapting simplicial meshes to conform to a metric field. Current members span a wide range of institutions including academia, industry, and national laboratories. The purpose of this group is to create a common basis for understanding and improving mesh adaptation. We present our first major contribution: a common set of benchmark cases, including input meshes and analytic metric specifications, that are publicly available to be used for evaluating any mesh adaptation code. We also present the results of several existing codes on these benchmark cases, to illustrate their utility in identifying key challenges common to all codes and important differences between available codes. Future directions are defined to expand this benchmark to mature the technology necessary to impact practical simulation workflows.
Efficient Unstructured Cartesian/Immersed-Boundary Method with Local Mesh Refinement to Simulate Flows in Complex 3D Geometries

NASA Astrophysics Data System (ADS)

de Zelicourt, Diane; Ge, Liang; Sotiropoulos, Fotis; Yoganathan, Ajit

2008-11-01

Image-guided computational fluid dynamics has recently gained attention as a tool for predicting the outcome of different surgical scenarios. Cartesian Immersed-Boundary methods constitute an attractive option to tackle the complexity of real-life anatomies. However, when such methods are applied to the branching, multi-vessel configurations typically encountered in cardiovascular anatomies the majority of the grid nodes of the background Cartesian mesh end up lying outside the computational domain, increasing the memory and computational overhead without enhancing the numerical resolution in the region of interest. To remedy this situation, the method presented here superimposes local mesh refinement onto an unstructured Cartesian grid formulation. A baseline unstructured Cartesian mesh is generated by eliminating all nodes that reside in the exterior of the flow domain from the grid structure, and is locally refined in the vicinity of the immersed-boundary. The potential of the method is demonstrated by carrying out systematic mesh refinement studies for internal flow problems ranging in complexity from a 90 deg pipe bend to an actual, patient-specific anatomy reconstructed from magnetic resonance.
Revisiting crash spatial heterogeneity: A Bayesian spatially varying coefficients approach.

PubMed

Xu, Pengpeng; Huang, Helai; Dong, Ni; Wong, S C

2017-01-01

This study was performed to investigate the spatially varying relationships between crash frequency and related risk factors. A Bayesian spatially varying coefficients model was elaborately introduced as a methodological alternative to simultaneously account for the unstructured and spatially structured heterogeneity of the regression coefficients in predicting crash frequencies. The proposed method was appealing in that the parameters were modeled via a conditional autoregressive prior distribution, which involved a single set of random effects and a spatial correlation parameter with extreme values corresponding to pure unstructured or pure spatially correlated random effects. A case study using a three-year crash dataset from the Hillsborough County, Florida, was conducted to illustrate the proposed model. Empirical analysis confirmed the presence of both unstructured and spatially correlated variations in the effects of contributory factors on severe crash occurrences. The findings also suggested that ignoring spatially structured heterogeneity may result in biased parameter estimates and incorrect inferences, while assuming the regression coefficients to be spatially clustered only is probably subject to the issue of over-smoothness. Copyright © 2016 Elsevier Ltd. All rights reserved.

Efficient Unstructured Grid Adaptation Methods for Sonic Boom Prediction

NASA Technical Reports Server (NTRS)

Campbell, Richard L.; Carter, Melissa B.; Deere, Karen A.; Waithe, Kenrick A.

2008-01-01

This paper examines the use of two grid adaptation methods to improve the accuracy of the near-to-mid field pressure signature prediction of supersonic aircraft computed using the USM3D unstructured grid flow solver. The first method (ADV) is an interactive adaptation process that uses grid movement rather than enrichment to more accurately resolve the expansion and compression waves. The second method (SSGRID) uses an a priori adaptation approach to stretch and shear the original unstructured grid to align the grid with the pressure waves and reduce the cell count required to achieve an accurate signature prediction at a given distance from the vehicle. Both methods initially create negative volume cells that are repaired in a module in the ADV code. While both approaches provide significant improvements in the near field signature (< 3 body lengths) relative to a baseline grid without increasing the number of grid points, only the SSGRID approach allows the details of the signature to be accurately computed at mid-field distances (3-10 body lengths) for direct use with mid-field-to-ground boom propagation codes.
A bulk viscosity approach for shock capturing on unstructured grids

NASA Astrophysics Data System (ADS)

Shoeybi, Mohammad; Larsson, Nils Johan; Ham, Frank; Moin, Parviz

2008-11-01

The bulk viscosity approach for shock capturing (Cook and Cabot, JCP, 2005) augments the bulk part of the viscous stress tensor. The intention is to capture shock waves without dissipating turbulent structures. The present work extends and modifies this method for unstructured grids. We propose a method that properly scales the bulk viscosity with the grid spacing normal to the shock for unstructured grid for which the shock is not necessarily aligned with the grid. The magnitude of the strain rate tensor used in the original formulation is replaced with the dilatation, which appears to be more appropriate in the vortical turbulent flow regions (Mani et al., 2008). The original form of the model is found to have an impact on dilatational motions away form the shock wave, which is eliminated by a proposed localization of the bulk viscosity. Finally, to allow for grid adaptation around shock waves, an explicit/implicit time advancement scheme has been developed that adaptively identifies the stiff regions. The full method has been verified with several test cases, including 2D shock-vorticity entropy interaction, homogenous isotropic turbulence, and turbulent flow over a cylinder.
Unfolding pathway of CotA-laccase and the role of copper on the prevention of refolding through aggregation of the unfolded state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fernandes, Andre T.; Lopes, Carlos; Martins, Ligia O.

2012-06-08

Highlights: Black-Right-Pointing-Pointer CotA-laccase unfolds with an intermediate state. Black-Right-Pointing-Pointer Copper stabilizes the native and the intermediate state. Black-Right-Pointing-Pointer Copper binding to the unfolded state prevents refolding through protein aggregation. Black-Right-Pointing-Pointer Copper incorporation in CotA-laccase occurs as a later step during folding. -- Abstract: Copper is a redox-active metal and the main player in electron transfer reactions occurring in multicopper oxidases. The role of copper in the unfolding pathway and refolding of the multicopper oxidase CotA laccase in vitro was solved using double-jump stopped-flow experiments. Unfolding of apo- and holo-CotA was described as a three-state process with accumulation of an intermediatemore » in between the native and unfolded state. Copper stabilizes the native holo-CotA but also the intermediate state showing that copper is still bound to this state. Also, copper binds to unfolded holo-CotA in a non-native coordination promoting CotA aggregation and preventing refolding to the native structure. These results gather information on unfolding/folding pathways of multicopper oxidases and show that copper incorporation in vivo should be a tight controlled process as copper binding to the unfolded state under native conditions promotes protein aggregation.« less
Structural Basis of ATP Hydrolysis and Intersubunit Signaling in the AAA+ ATPase p97.

PubMed

Hänzelmann, Petra; Schindelin, Hermann

2016-01-05

p97 belongs to the superfamily of AAA+ ATPases and is characterized by a tandem AAA module, an N-terminal domain involved in substrate and cofactor interactions, and a functionally important unstructured C-terminal tail. The ATPase activity is controlled by an intradomain communication within the same protomer and an interdomain communication between neighboring protomers. Here, we present for the first time crystal structures in which the physiologically relevant p97 hexamer constitutes the content of the asymmetric unit, namely in the apo state without nucleotide in either the D1 or D2 module and in the pre-activated state with ATPγS bound to both modules. The structures provide new mechanistic insights into the interdomain communication mediated by conformational changes of the C terminus as well as an intersubunit signaling network, which couples the nucleotide state to the conformation of the central putative substrate binding pore. Copyright © 2016 Elsevier Ltd. All rights reserved.
Structure and dynamics of cationic membrane peptides and proteins: Insights from solid-state NMR

PubMed Central

Hong, Mei; Su, Yongchao

2011-01-01

Many membrane peptides and protein domains contain functionally important cationic Arg and Lys residues, whose insertion into the hydrophobic interior of the lipid bilayer encounters significant energy barriers. To understand how these cationic molecules overcome the free energy barrier to insert into the lipid membrane, we have used solid-state NMR spectroscopy to determine the membrane-bound topology of these peptides. A versatile array of solid-state NMR experiments now readily yields the conformation, dynamics, orientation, depth of insertion, and site-specific protein–lipid interactions of these molecules. We summarize key findings of several Arg-rich membrane peptides, including β-sheet antimicrobial peptides, unstructured cell-penetrating peptides, and the voltage-sensing helix of voltage-gated potassium channels. Our results indicate the central role of guanidinium-phosphate and guanidinium-water interactions in dictating the structural topology of these cationic molecules in the lipid membrane, which in turn account for the mechanisms of this functionally diverse class of membrane peptides. PMID:21344534
24 CFR 266.205 - Ineligible projects.

Code of Federal Regulations, 2013 CFR

2013-04-01

... designed for the elderly with extensive services and luxury accommodations that provide for central kitchens and dining rooms with food service or mandatory services. (d) Nursing homes or intermediate care facilities. Nursing homes and intermediate care facilities licensed and regulated by State or local...
24 CFR 266.205 - Ineligible projects.

Code of Federal Regulations, 2012 CFR

2012-04-01

... designed for the elderly with extensive services and luxury accommodations that provide for central kitchens and dining rooms with food service or mandatory services. (d) Nursing homes or intermediate care facilities. Nursing homes and intermediate care facilities licensed and regulated by State or local...
24 CFR 266.205 - Ineligible projects.

Code of Federal Regulations, 2010 CFR

2010-04-01

... designed for the elderly with extensive services and luxury accommodations that provide for central kitchens and dining rooms with food service or mandatory services. (d) Nursing homes or intermediate care facilities. Nursing homes and intermediate care facilities licensed and regulated by State or local...
24 CFR 266.205 - Ineligible projects.

Code of Federal Regulations, 2011 CFR

2011-04-01

... designed for the elderly with extensive services and luxury accommodations that provide for central kitchens and dining rooms with food service or mandatory services. (d) Nursing homes or intermediate care facilities. Nursing homes and intermediate care facilities licensed and regulated by State or local...
24 CFR 266.205 - Ineligible projects.

Code of Federal Regulations, 2014 CFR

2014-04-01

... designed for the elderly with extensive services and luxury accommodations that provide for central kitchens and dining rooms with food service or mandatory services. (d) Nursing homes or intermediate care facilities. Nursing homes and intermediate care facilities licensed and regulated by State or local...
Two photon excitation of atomic oxygen

NASA Technical Reports Server (NTRS)

Pindzola, M. S.

1977-01-01

A standard perturbation expansion in the atom-radiation field interaction is used to calculate the two photon excitation cross section for 1s(2) 2s(2) 2p(4) p3 to 1s(2) 2s(2) 2p(3) (s4) 3p p3 transition in atomic oxygen. The summation over bound and continuum intermediate states is handled by solving the equivalent inhomogeneous differential equation. Exact summation results differ by a factor of 2 from a rough estimate obtained by limiting the intermediate state summation to one bound state. Higher order electron correlation effects are also examined.
Diffusion Filters for Variational Data Assimilation of Sea Surface Temperature in an Intermediate Climate Model

DTIC Science & Technology

2015-01-01

over data-dense regions. After that, a perfect twin data assimilation experiment framework is designed to study the effect of the GDF on the state...is designed to study the effect of the GDF on the state estimation based on an intermediate coupled model. In this framework, the assimilation model...observation. Considering = , (4) is equal to () = 1 2 + 1 2 ( − ) −1 ( − ) . (5) The effect of in (5) can
CFD Script for Rapid TPS Damage Assessment

NASA Technical Reports Server (NTRS)

McCloud, Peter

2013-01-01

This grid generation script creates unstructured CFD grids for rapid thermal protection system (TPS) damage aeroheating assessments. The existing manual solution is cumbersome, open to errors, and slow. The invention takes a large-scale geometry grid and its large-scale CFD solution, and creates a unstructured patch grid that models the TPS damage. The flow field boundary condition for the patch grid is then interpolated from the large-scale CFD solution. It speeds up the generation of CFD grids and solutions in the modeling of TPS damages and their aeroheating assessment. This process was successfully utilized during STS-134.
On the role of dimensionality and sample size for unstructured and structured covariance matrix estimation

NASA Technical Reports Server (NTRS)

Morgera, S. D.; Cooper, D. B.

1976-01-01

The experimental observation that a surprisingly small sample size vis-a-vis dimension is needed to achieve good signal-to-interference ratio (SIR) performance with an adaptive predetection filter is explained. The adaptive filter requires estimates as obtained by a recursive stochastic algorithm of the inverse of the filter input data covariance matrix. The SIR performance with sample size is compared for the situations where the covariance matrix estimates are of unstructured (generalized) form and of structured (finite Toeplitz) form; the latter case is consistent with weak stationarity of the input data stochastic process.
Application of a Scalable, Parallel, Unstructured-Grid-Based Navier-Stokes Solver

NASA Technical Reports Server (NTRS)

Parikh, Paresh

2001-01-01

A parallel version of an unstructured-grid based Navier-Stokes solver, USM3Dns, previously developed for efficient operation on a variety of parallel computers, has been enhanced to incorporate upgrades made to the serial version. The resultant parallel code has been extensively tested on a variety of problems of aerospace interest and on two sets of parallel computers to understand and document its characteristics. An innovative grid renumbering construct and use of non-blocking communication are shown to produce superlinear computing performance. Preliminary results from parallelization of a recently introduced "porous surface" boundary condition are also presented.
In-memory integration of existing software components for parallel adaptive unstructured mesh workflows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Cameron W.; Granzow, Brian; Diamond, Gerrett

Unstructured mesh methods, like finite elements and finite volumes, support the effective analysis of complex physical behaviors modeled by partial differential equations over general threedimensional domains. The most reliable and efficient methods apply adaptive procedures with a-posteriori error estimators that indicate where and how the mesh is to be modified. Although adaptive meshes can have two to three orders of magnitude fewer elements than a more uniform mesh for the same level of accuracy, there are many complex simulations where the meshes required are so large that they can only be solved on massively parallel systems.
In-memory integration of existing software components for parallel adaptive unstructured mesh workflows

DOE PAGES

Smith, Cameron W.; Granzow, Brian; Diamond, Gerrett; ...

2017-01-01

Unstructured mesh methods, like finite elements and finite volumes, support the effective analysis of complex physical behaviors modeled by partial differential equations over general threedimensional domains. The most reliable and efficient methods apply adaptive procedures with a-posteriori error estimators that indicate where and how the mesh is to be modified. Although adaptive meshes can have two to three orders of magnitude fewer elements than a more uniform mesh for the same level of accuracy, there are many complex simulations where the meshes required are so large that they can only be solved on massively parallel systems.
Discontinuous Spectral Difference Method for Conservation Laws on Unstructured Grids

NASA Technical Reports Server (NTRS)

Liu, Yen; Vinokur, Marcel; Wang, Z. J.

2004-01-01

A new, high-order, conservative, and efficient method for conservation laws on unstructured grids is developed. The concept of discontinuous and high-order local representations to achieve conservation and high accuracy is utilized in a manner similar to the Discontinuous Galerkin (DG) and the Spectral Volume (SV) methods, but while these methods are based on the integrated forms of the equations, the new method is based on the differential form to attain a simpler formulation and higher efficiency. A discussion on the Discontinuous Spectral Difference (SD) Method, locations of the unknowns and flux points and numerical results are also presented.
Quality assessment of two- and three-dimensional unstructured meshes and validation of an upwind Euler flow solver

NASA Technical Reports Server (NTRS)

Woodard, Paul R.; Yang, Henry T. Y.; Batina, John T.

1992-01-01

Quality assessment procedures are described for two-dimensional and three-dimensional unstructured meshes. The procedures include measurement of minimum angles, element aspect ratios, stretching, and element skewness. Meshes about the ONERA M6 wing and the Boeing 747 transport configuration are generated using an advancing front method grid generation package of programs. Solutions of Euler's equations for these meshes are obtained at low angle-of-attack, transonic conditions. Results for these cases, obtained as part of a validation study demonstrate the accuracy of an implicit upwind Euler solution algorithm.
A Hierarchical Multiscale Particle Computational Method for Simulation of Nanoscale Flows on 3D Unstructured Grids

DTIC Science & Technology

2009-08-14

3 is presented in Figure 12. These cases simulate the smallest na- nochannels with H = 0.1 /im and correspond to the near free -molecular flow with a...nal energy flux (or heat transfer rate) from a free stream with p, T.S to a flat plate with surface temperature T aligned with the flow is, 25 S2... Simulation of Nanoscale Flows on 3D Unstructured Grids 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9950-06-1-0236 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S

An Element-Based Concurrent Partitioner for Unstructured Finite Element Meshes

NASA Technical Reports Server (NTRS)

Ding, Hong Q.; Ferraro, Robert D.

1996-01-01

A concurrent partitioner for partitioning unstructured finite element meshes on distributed memory architectures is developed. The partitioner uses an element-based partitioning strategy. Its main advantage over the more conventional node-based partitioning strategy is its modular programming approach to the development of parallel applications. The partitioner first partitions element centroids using a recursive inertial bisection algorithm. Elements and nodes then migrate according to the partitioned centroids, using a data request communication template for unpredictable incoming messages. Our scalable implementation is contrasted to a non-scalable implementation which is a straightforward parallelization of a sequential partitioner.
NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction Specificity.

PubMed

Caulkins, Bethany G; Young, Robert P; Kudla, Ryan A; Yang, Chen; Bittbauer, Thomas J; Bastin, Baback; Hilario, Eduardo; Fan, Li; Marsella, Michael J; Dunn, Michael F; Mueller, Leonard J

2016-11-23

Carbanionic intermediates play a central role in the catalytic transformations of amino acids performed by pyridoxal-5'-phosphate (PLP)-dependent enzymes. Here, we make use of NMR crystallography-the synergistic combination of solid-state nuclear magnetic resonance, X-ray crystallography, and computational chemistry-to interrogate a carbanionic/quinonoid intermediate analogue in the β-subunit active site of the PLP-requiring enzyme tryptophan synthase. The solid-state NMR chemical shifts of the PLP pyridine ring nitrogen and additional sites, coupled with first-principles computational models, allow a detailed model of protonation states for ionizable groups on the cofactor, substrates, and nearby catalytic residues to be established. Most significantly, we find that a deprotonated pyridine nitrogen on PLP precludes formation of a true quinonoid species and that there is an equilibrium between the phenolic and protonated Schiff base tautomeric forms of this intermediate. Natural bond orbital analysis indicates that the latter builds up negative charge at the substrate C α and positive charge at C4' of the cofactor, consistent with its role as the catalytic tautomer. These findings support the hypothesis that the specificity for β-elimination/replacement versus transamination is dictated in part by the protonation states of ionizable groups on PLP and the reacting substrates and underscore the essential role that NMR crystallography can play in characterizing both chemical structure and dynamics within functioning enzyme active sites.
NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction Specificity

PubMed Central

2016-01-01

Carbanionic intermediates play a central role in the catalytic transformations of amino acids performed by pyridoxal-5′-phosphate (PLP)-dependent enzymes. Here, we make use of NMR crystallography—the synergistic combination of solid-state nuclear magnetic resonance, X-ray crystallography, and computational chemistry—to interrogate a carbanionic/quinonoid intermediate analogue in the β-subunit active site of the PLP-requiring enzyme tryptophan synthase. The solid-state NMR chemical shifts of the PLP pyridine ring nitrogen and additional sites, coupled with first-principles computational models, allow a detailed model of protonation states for ionizable groups on the cofactor, substrates, and nearby catalytic residues to be established. Most significantly, we find that a deprotonated pyridine nitrogen on PLP precludes formation of a true quinonoid species and that there is an equilibrium between the phenolic and protonated Schiff base tautomeric forms of this intermediate. Natural bond orbital analysis indicates that the latter builds up negative charge at the substrate Cα and positive charge at C4′ of the cofactor, consistent with its role as the catalytic tautomer. These findings support the hypothesis that the specificity for β-elimination/replacement versus transamination is dictated in part by the protonation states of ionizable groups on PLP and the reacting substrates and underscore the essential role that NMR crystallography can play in characterizing both chemical structure and dynamics within functioning enzyme active sites. PMID:27779384
Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

NASA Technical Reports Server (NTRS)

Omidvar, K.

1980-01-01

Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.
Correlation-based regularization and gradient operators for (joint) inversion on unstructured meshes

NASA Astrophysics Data System (ADS)

Jordi, Claudio; Doetsch, Joseph; Günther, Thomas; Schmelzbach, Cedric; Robertsson, Johan

2017-04-01

When working with unstructured meshes for geophysical inversions, special attention should be paid to the design of the operators that are used for regularizing the inverse problem and coupling of different property models in joint inversions. Regularization constraints for inversions on unstructured meshes are often defined in a rather ad-hoc manner and usually only involve the cell to which the operator is applied and its direct neighbours. Similarly, most structural coupling operators for joint inversion, such as the popular cross-gradients operator, are only defined in the direct neighbourhood of a cell. As a result, the regularization and coupling length scales and strength of these operators depend on the discretization as well as cell sizes and shape. Especially for unstructured meshes, where the cell sizes vary throughout the model domain, the dependency of the operator on the discretization may lead to artefacts. Designing operators that are based on a spatial correlation model allows to define correlation length scales over which an operator acts (called footprint), reducing the dependency on the discretization and the effects of variable cell sizes. Moreover, correlation-based operators can accommodate for expected anisotropy by using different length scales in horizontal and vertical directions. Correlation-based regularization operators also known as stochastic regularization operators have already been successfully applied to inversions on regular grids. Here, we formulate stochastic operators for unstructured meshes and apply them in 2D surface and 3D cross-well electrical resistivity tomography data inversion examples of layered media. Especially for the synthetic cross-well example, improved inversion results are achieved when stochastic regularization is used instead of a classical smoothness constraint. For the case of cross-gradients operators for joint inversion, the correlation model is used to define the footprint of the operator and weigh the contributions of the property values that are used to calculate the cross-gradients. In a first series of synthetic-data tests, we examined the mesh dependency of the cross-gradients operators. Compared to operators that are only defined in the direct neighbourhood of a cell, the dependency on the cell size of the cross-gradients calculation is markedly reduced when using operators with larger footprints. A second test with synthetic models focussed on the effect of small-scale variabilities of the parameter value on the cross-gradients calculation. Small-scale variabilities that are superimposed on a global trend of the property value can potentially degrade the cross-gradients calculation and destabilize joint inversion. We observe that the cross-gradients from operators with footprints larger than the length scale of the variabilities are less affected compared to operators with a small footprint. In joint inversions on unstructured meshes, we thus expect the correlation-based coupling operators to ensure robust coupling on a physically meaningful scale.
Cooperation in marine affairs: Evidence from the Gulf of Thailand

NASA Astrophysics Data System (ADS)

Harakunarak, Ampai

1998-12-01

This study argues that the evolving process of interstate cooperation based upon power interests could operate regardless of the formal or expressed will of governments to make binding agreements. The study developed a comprehensive model for interstate cooperation in which state interests were part of conditions for the mutual problem-solving process. The model was then tested against three marine issues in the Gulf of Thailand: offshore hydrocarbon development associated with maritime boundary delimitation, marine fisheries, and marine pollution. Literature review, newspapers and periodicals, on-line databases, and unstructured interviews were primary sources of data. The analysis found that consultation accounted for cooperative interaction among the realist Gulf of Thailand states. Evidence from three tested marine issues suggested that frequent contact and subsequent effects of a greater exchange of knowledge and information can at least stabilize relationships between the states. Informality and non-binding nature of the interactive process offered the states the needed flexibility in designing and implementing effective marine management in the Gulf of Thailand. The study discussed a modified realist framework and some implications for a future study of informal regimes and compliance with interstate agreements.
42 CFR 54.12 - Treatment of intermediate organizations.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 42 Public Health 1 2012-10-01 2012-10-01 false Treatment of intermediate organizations. 54.12 Section 54.12 Public Health PUBLIC HEALTH SERVICE, DEPARTMENT OF HEALTH AND HUMAN SERVICES GRANTS CHARITABLE CHOICE REGULATIONS APPLICABLE TO STATES RECEIVING SUBSTANCE ABUSE PREVENTION AND TREATMENT BLOCK...
42 CFR 54.12 - Treatment of intermediate organizations.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 1 2011-10-01 2011-10-01 false Treatment of intermediate organizations. 54.12 Section 54.12 Public Health PUBLIC HEALTH SERVICE, DEPARTMENT OF HEALTH AND HUMAN SERVICES GRANTS CHARITABLE CHOICE REGULATIONS APPLICABLE TO STATES RECEIVING SUBSTANCE ABUSE PREVENTION AND TREATMENT BLOCK...
42 CFR 54.12 - Treatment of intermediate organizations.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 42 Public Health 1 2014-10-01 2014-10-01 false Treatment of intermediate organizations. 54.12 Section 54.12 Public Health PUBLIC HEALTH SERVICE, DEPARTMENT OF HEALTH AND HUMAN SERVICES GRANTS CHARITABLE CHOICE REGULATIONS APPLICABLE TO STATES RECEIVING SUBSTANCE ABUSE PREVENTION AND TREATMENT BLOCK...
42 CFR 54.12 - Treatment of intermediate organizations.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 42 Public Health 1 2013-10-01 2013-10-01 false Treatment of intermediate organizations. 54.12 Section 54.12 Public Health PUBLIC HEALTH SERVICE, DEPARTMENT OF HEALTH AND HUMAN SERVICES GRANTS CHARITABLE CHOICE REGULATIONS APPLICABLE TO STATES RECEIVING SUBSTANCE ABUSE PREVENTION AND TREATMENT BLOCK...
Direct Structural and Chemical Characterization of the Photolytic Intermediates of Methylcobalamin Using Time-Resolved X-ray Absorption Spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Subramanian, Ganesh; Zhang, Xiaoyi; Kodis, Gerdenis

Cobalt-carbon bond cleavage is crucial to most natural and synthetic applications of the cobalamin class of compounds, and here we present the first direct electronic and geometric structural characteristics of intermediates formed following photoexcitation of methylcobalamin (MeCbl) using time-resolved X-ray absorption spectroscopy (XAS). We catch transients corresponding to two intermediates, in the hundreds of picoseconds and a few microseconds. Highlights of the picosecond intermediate, which is reduced in comparison to the ground state, are elongation of the upper axial Co-C bond and relaxation of the corrin ring. This is not so with the recombining photocleaved products captured at a fewmore » microseconds, where the Co-C bond almost (yet not entirely) reverts to its ground state configuration and a substantially elongated lower axial Co-NIm bond is observed. The reduced cobalt site here confirms formation of methyl radical as the photoproduct.« less
Defining the Nature of Thermal Intermediate in 3 State Folding Proteins: Apoflavodoxin, a Study Case

PubMed Central

García-Fandiño, Rebeca; Bernadó, Pau; Ayuso-Tejedor, Sara; Sancho, Javier; Orozco, Modesto

2012-01-01

The early stages of the thermal unfolding of apoflavodoxin have been determined by using atomistic multi microsecond-scale molecular dynamics (MD) simulations complemented with a variety of experimental techniques. Results strongly suggest that the intermediate is reached very early in the thermal unfolding process and that it has the properties of an “activated” form of the native state, where thermal fluctuations in the loops break loop-loop contacts. The unrestrained loops gain then kinetic energy corrupting short secondary structure elements without corrupting the core of the protein. The MD-derived ensembles agree with experimental observables and draw a picture of the intermediate state inconsistent with a well-defined structure and characteristic of a typical partially disordered protein. Our results allow us to speculate that proteins with a well packed core connected by long loops might behave as partially disordered proteins under native conditions, or alternatively behave as three state folders. Small details in the sequence, easily tunable by evolution, can yield to one or the other type of proteins. PMID:22927805
Identification of a triplet pair intermediate in singlet exciton fission in solution

PubMed Central

Stern, Hannah L.; Musser, Andrew J.; Gelinas, Simon; Parkinson, Patrick; Herz, Laura M.; Bruzek, Matthew J.; Anthony, John; Friend, Richard H.; Walker, Brian J.

2015-01-01

Singlet exciton fission is the spin-conserving transformation of one spin-singlet exciton into two spin-triplet excitons. This exciton multiplication mechanism offers an attractive route to solar cells that circumvent the single-junction Shockley–Queisser limit. Most theoretical descriptions of singlet fission invoke an intermediate state of a pair of spin-triplet excitons coupled into an overall spin-singlet configuration, but such a state has never been optically observed. In solution, we show that the dynamics of fission are diffusion limited and enable the isolation of an intermediate species. In concentrated solutions of bis(triisopropylsilylethynyl)[TIPS]—tetracene we find rapid (<100 ps) formation of excimers and a slower (∼10 ns) break up of the excimer to two triplet exciton-bearing free molecules. These excimers are spectroscopically distinct from singlet and triplet excitons, yet possess both singlet and triplet characteristics, enabling identification as a triplet pair state. We find that this triplet pair state is significantly stabilized relative to free triplet excitons, and that it plays a critical role in the efficient endothermic singlet fission process. PMID:26060309
Cyclohexane isomerization. Unimolecular dynamics of the twist-boat intermediate.

PubMed

Kakhiani, Khatuna; Lourderaj, Upakarasamy; Hu, Wenfang; Birney, David; Hase, William L

2009-04-23

Direct dynamics simulations were performed at the HF/6-31G level of theory to investigate the intramolecular and unimolecuar dynamics of the twist-boat (TB) intermediate on the cyclohexane potential energy surface (PES). Additional calculations were performed at the MP2/aug-cc-pVDZ level of theory to further characterize the PES's stationary points. The trajectories were initiated at the C(1) and C(2) half-chair transition states (TSs) connecting a chair conformer with a TB intermediate, via an intrinsic reaction coordinate (IRC). Energy was added in accord with a microcanonical ensemble at the average energy for experiments at 263 K. Important nontransition state theory (TST), non-IRC, and non-RRKM dynamics were observed in the simulations. Trajectories initially directed toward the chair conformer had a high probability of recrossing the TS, with approximately 30% forming a TB intermediate instead of accessing the potential energy well for the conformer. The TB intermediate initially formed was not necessarily the one connected to the TS via the IRC. Of the trajectories initiated at the C(2) half-chair TS and initially directed toward the chair conformer, 35% formed a TB intermediate instead of the chair conformer. Also, of the trajectories forming a TB intermediate, only 16% formed the TB intermediate connected with the C(2) TS via the IRC. Up to eight consecutive TB --> TB isomerizations were followed, and non-RRKM behavior was observed in their dynamics. A TB can isomerize to two different TBs, one by a clockwise rotation of C-C-C-C dihedral angles and the other by a counterclockwise rotation. In contrast to RRKM theory, which predicts equivalent probabilities for these rotations, the trajectory dynamics show they are not equivalent and depend on whether the C(1) or C(2) half-chair TS is initially excited. Non-RRKM dynamics is also observed in the isomerization of the TB intermediates to the chair conformers. RRKM theory assumes equivalent probabilities for isomerizing to the two chair conformers. In contrast, for the first and following TB intermediate formed, there is a preference to isomerize to the chair conformer connected to the TS at which the trajectories were initiated. For the first TB intermediate formed, approximately 30% of the isomerization is to a chair conformer, but this fraction decreases for the later formed TB intermediates and becomes approximately 10% for the eighth consecutive TB intermediate formed.
Text mining for adverse drug events: the promise, challenges, and state of the art.

PubMed

Harpaz, Rave; Callahan, Alison; Tamang, Suzanne; Low, Yen; Odgers, David; Finlayson, Sam; Jung, Kenneth; LePendu, Paea; Shah, Nigam H

2014-10-01

Text mining is the computational process of extracting meaningful information from large amounts of unstructured text. It is emerging as a tool to leverage underutilized data sources that can improve pharmacovigilance, including the objective of adverse drug event (ADE) detection and assessment. This article provides an overview of recent advances in pharmacovigilance driven by the application of text mining, and discusses several data sources-such as biomedical literature, clinical narratives, product labeling, social media, and Web search logs-that are amenable to text mining for pharmacovigilance. Given the state of the art, it appears text mining can be applied to extract useful ADE-related information from multiple textual sources. Nonetheless, further research is required to address remaining technical challenges associated with the text mining methodologies, and to conclusively determine the relative contribution of each textual source to improving pharmacovigilance.
Wild birds as pets in Campina Grande, Paraíba State, Brazil: an ethnozoological approach.

PubMed

Licarião, Morgana R; Bezerra, Dandara M M; Alves, Rômulo R N

2013-03-01

Birds are one of the animals most widely used by humans and are highly valued as pets. The present work reports the use of wild birds as pets in the city of Campina Grande, Paraíba State (PB), Brazil. The owners' choice and perceptions of the species ecology was assessed as well. The methodology employed included unstructured and semi-structured interviews, guided tours and direct observations. A total of 26 bird species distributed among ten families and four orders were identified. The most frequently encountered order was Passeriformes (76.9%), with a predominance of the family Emberizidae (34.6%). The specimens kept as pets were principally obtained in public markets or between the breeders themselves. The popularity of birds as pets, compounded by the inefficiency of official controls over the commerce of wild animals has stimulated the illegal capture and breeding of wild birds in Campina Grande.
Enhanced Wang Landau sampling of adsorbed protein conformations.

PubMed

Radhakrishna, Mithun; Sharma, Sumit; Kumar, Sanat K

2012-03-21

Using computer simulations to model the folding of proteins into their native states is computationally expensive due to the extraordinarily low degeneracy of the ground state. In this paper, we develop an efficient way to sample these folded conformations using Wang Landau sampling coupled with the configurational bias method (which uses an unphysical "temperature" that lies between the collapse and folding transition temperatures of the protein). This method speeds up the folding process by roughly an order of magnitude over existing algorithms for the sequences studied. We apply this method to study the adsorption of intrinsically disordered hydrophobic polar protein fragments on a hydrophobic surface. We find that these fragments, which are unstructured in the bulk, acquire secondary structure upon adsorption onto a strong hydrophobic surface. Apparently, the presence of a hydrophobic surface allows these random coil fragments to fold by providing hydrophobic contacts that were lost in protein fragmentation. © 2012 American Institute of Physics
Text Mining for Adverse Drug Events: the Promise, Challenges, and State of the Art

PubMed Central

Harpaz, Rave; Callahan, Alison; Tamang, Suzanne; Low, Yen; Odgers, David; Finlayson, Sam; Jung, Kenneth; LePendu, Paea; Shah, Nigam H.

2014-01-01

Text mining is the computational process of extracting meaningful information from large amounts of unstructured text. Text mining is emerging as a tool to leverage underutilized data sources that can improve pharmacovigilance, including the objective of adverse drug event detection and assessment. This article provides an overview of recent advances in pharmacovigilance driven by the application of text mining, and discusses several data sources—such as biomedical literature, clinical narratives, product labeling, social media, and Web search logs—that are amenable to text-mining for pharmacovigilance. Given the state of the art, it appears text mining can be applied to extract useful ADE-related information from multiple textual sources. Nonetheless, further research is required to address remaining technical challenges associated with the text mining methodologies, and to conclusively determine the relative contribution of each textual source to improving pharmacovigilance. PMID:25151493
Inflow/Outflow Boundary Conditions with Application to FUN3D

NASA Technical Reports Server (NTRS)

Carlson, Jan-Renee

2011-01-01

Several boundary conditions that allow subsonic and supersonic flow into and out of the computational domain are discussed. These boundary conditions are demonstrated in the FUN3D computational fluid dynamics (CFD) code which solves the three-dimensional Navier-Stokes equations on unstructured computational meshes. The boundary conditions are enforced through determination of the flux contribution at the boundary to the solution residual. The boundary conditions are implemented in an implicit form where the Jacobian contribution of the boundary condition is included and is exact. All of the flows are governed by the calorically perfect gas thermodynamic equations. Three problems are used to assess these boundary conditions. Solution residual convergence to machine zero precision occurred for all cases. The converged solution boundary state is compared with the requested boundary state for several levels of mesh densities. The boundary values converged to the requested boundary condition with approximately second-order accuracy for all of the cases.
State of the art in electromagnetic modeling for the Compact Linear Collider

DOE Office of Scientific and Technical Information (OSTI.GOV)

Candel, Arno; Kabel, Andreas; Lee, Lie-Quan

SLAC's Advanced Computations Department (ACD) has developed the parallel 3D electromagnetic time-domain code T3P for simulations of wakefields and transients in complex accelerator structures. T3P is based on state-of-the-art Finite Element methods on unstructured grids and features unconditional stability, quadratic surface approximation and up to 6th-order vector basis functions for unprecedented simulation accuracy. Optimized for large-scale parallel processing on leadership supercomputing facilities, T3P allows simulations of realistic 3D structures with fast turn-around times, aiding the design of the next generation of accelerator facilities. Applications include simulations of the proposed two-beam accelerator structures for the Compact Linear Collider (CLIC) - wakefieldmore » damping in the Power Extraction and Transfer Structure (PETS) and power transfer to the main beam accelerating structures are investigated.« less

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