A 48Cycles/MB H.264/AVC Deblocking Filter Architecture for Ultra High Definition Applications

NASA Astrophysics Data System (ADS)

Zhou, Dajiang; Zhou, Jinjia; Zhu, Jiayi; Goto, Satoshi

In this paper, a highly parallel deblocking filter architecture for H.264/AVC is proposed to process one macroblock in 48 clock cycles and give real-time support to QFHD@60fps sequences at less than 100MHz. 4 edge filters organized in 2 groups for simultaneously processing vertical and horizontal edges are applied in this architecture to enhance its throughput. While parallelism increases, pipeline hazards arise owing to the latency of edge filters and data dependency of deblocking algorithm. To solve this problem, a zig-zag processing schedule is proposed to eliminate the pipeline bubbles. Data path of the architecture is then derived according to the processing schedule and optimized through data flow merging, so as to minimize the cost of logic and internal buffer. Meanwhile, the architecture's data input rate is designed to be identical to its throughput, while the transmission order of input data can also match the zig-zag processing schedule. Therefore no intercommunication buffer is required between the deblocking filter and its previous component for speed matching or data reordering. As a result, only one 24×64 two-port SRAM as internal buffer is required in this design. When synthesized with SMIC 130nm process, the architecture costs a gate count of 30.2k, which is competitive considering its high performance.

Adaptive rood pattern search for fast block-matching motion estimation.

PubMed

Nie, Yao; Ma, Kai-Kuang

2002-01-01

In this paper, we propose a novel and simple fast block-matching algorithm (BMA), called adaptive rood pattern search (ARPS), which consists of two sequential search stages: 1) initial search and 2) refined local search. For each macroblock (MB), the initial search is performed only once at the beginning in order to find a good starting point for the follow-up refined local search. By doing so, unnecessary intermediate search and the risk of being trapped into local minimum matching error points could be greatly reduced in long search case. For the initial search stage, an adaptive rood pattern (ARP) is proposed, and the ARP's size is dynamically determined for each MB, based on the available motion vectors (MVs) of the neighboring MBs. In the refined local search stage, a unit-size rood pattern (URP) is exploited repeatedly, and unrestrictedly, until the final MV is found. To further speed up the search, zero-motion prejudgment (ZMP) is incorporated in our method, which is particularly beneficial to those video sequences containing small motion contents. Extensive experiments conducted based on the MPEG-4 Verification Model (VM) encoding platform show that the search speed of our proposed ARPS-ZMP is about two to three times faster than that of the diamond search (DS), and our method even achieves higher peak signal-to-noise ratio (PSNR) particularly for those video sequences containing large and/or complex motion contents.

Surface interaction of H2S, SO2, and SO3 on fullerene-like gallium nitride (GaN) nanostructure semiconductor

NASA Astrophysics Data System (ADS)

Salimifard, M.; Rad, A. Shokuhi; Mahanpoor, K.

2017-10-01

Density functional theory (DFT) using MPW1PW91 and B3LYP hybrid functionals was utilized for quantum-based investigations of three major sulfur compounds (H2S, SO2, and SO3) adsorption onto fullerene-like Ga12N12 nanocluster. All chemicals showed high chemisorption with the order of SO3>SO2>>H2S. Results of charge analysis showed that during adsorption, transfer of charge is from H2S to nanocluster while reverse direction of charge transfer is found for SO2 and SO3 molecules. Partial dissociation is found for adsorbates especially for SO2 and SO3 molecules. Results of thermochemistry analysis show negative values for enthalpy and Gibbs free energy of adsorption, confirming exothermic spontaneous process. Analysis of frontier molecular orbital (FMO) showed important role of orbital hybridizing towards formation of new bonds upon adsorption. As a result, we introduce Ga12N12 nanocluster as a strong adsorbent for sulfur compounds.

Fast mode decision based on human noticeable luminance difference and rate distortion cost for H.264/AVC

NASA Astrophysics Data System (ADS)

Li, Mian-Shiuan; Chen, Mei-Juan; Tai, Kuang-Han; Sue, Kuen-Liang

2013-12-01

This article proposes a fast mode decision algorithm based on the correlation of the just-noticeable-difference (JND) and the rate distortion cost (RD cost) to reduce the computational complexity of H.264/AVC. First, the relationship between the average RD cost and the number of JND pixels is established by Gaussian distributions. Thus, the RD cost of the Inter 16 × 16 mode is compared with the predicted thresholds from these models for fast mode selection. In addition, we use the image content, the residual data, and JND visual model for horizontal/vertical detection, and then utilize the result to predict the partition in a macroblock. From the experimental results, a greater time saving can be achieved while the proposed algorithm also maintains performance and quality effectively.

Navy Did Not Develop Processes in the Navy Enterprise Resource Planning System to Account for Military Equipment Assets

DTIC Science & Technology

2013-07-18

Department of the Navy ERP Enterprise Resource Planning FMO Office of Financial Operations NAVAIR Naval Air Systems Command NAVSEA Naval...supported by business processes in the Navy Enterprise Resource Planning ( ERP ) system for the Aircraft, Shipbuilding, and Weapons Procurement...appropriations. What We Found Department of the Navy Office of Financial Operations officials did not use the Navy ERP system to support $416 billion in

Potential Energy Surfaces and Dynamics for Energetic Ionic Liquids

DTIC Science & Technology

2012-04-09

advantage of such architectures12. Very recently, we have implemented the FMO method on the BG/ P system at Argonne National Laboratory, demonstrating that...Molecular Orbital Method”, J. Comp. Theoret. Chem., 6, 1 (2010). 4. T. Nagata, D . Fedorov, K. Kitaura, and M.S. Gordon, “A Combined Effective Fragment...Chem., 3, 177 (2007). 6. T. Nagata, D . Fedorov, K. Kitaura, and M.S. Gordon, “A Combined Effective Fragment Potential - Fragment Molecular Orbital

Perceptually-Based Adaptive JPEG Coding

NASA Technical Reports Server (NTRS)

Watson, Andrew B.; Rosenholtz, Ruth; Null, Cynthia H. (Technical Monitor)

1996-01-01

An extension to the JPEG standard (ISO/IEC DIS 10918-3) allows spatial adaptive coding of still images. As with baseline JPEG coding, one quantization matrix applies to an entire image channel, but in addition the user may specify a multiplier for each 8 x 8 block, which multiplies the quantization matrix, yielding the new matrix for the block. MPEG 1 and 2 use much the same scheme, except there the multiplier changes only on macroblock boundaries. We propose a method for perceptual optimization of the set of multipliers. We compute the perceptual error for each block based upon DCT quantization error adjusted according to contrast sensitivity, light adaptation, and contrast masking, and pick the set of multipliers which yield maximally flat perceptual error over the blocks of the image. We investigate the bitrate savings due to this adaptive coding scheme and the relative importance of the different sorts of masking on adaptive coding.

Silanol-assisted carbinolamine formation in an amine-functionalized mesoporous silica surface: Theoretical investigation by fragmentation methods

DOE PAGES

de Lima Batista, Ana P.; Zahariev, Federico; Slowing, Igor I.; ...

2015-12-15

The aldol reaction catalyzed by an amine-substituted mesoporous silica nanoparticle (amine-MSN) surface was investigated using a large molecular cluster model (Si 392O 958C 6NH 361) combined with the surface integrated molecular orbital/molecular mechanics (SIMOMM) and fragment molecular orbital (FMO) methods. Three distinct pathways for the carbinolamine formation, the first step of the amine-catalyzed aldol reaction, are proposed and investigated in order to elucidate the role of the silanol environment on the catalytic capability of the amine-MSN material. Here the computational study reveals that the most likely mechanism involves the silanol groups actively participating in the reaction, forming and breaking covalentmore » bonds in the carbinolamine step. Furthermore, the active participation of MSN silanol groups in the reaction mechanism leads to a significant reduction in the overall energy barrier for the carbinolamine formation. In addition, a comparison between the findings using a minimal cluster model and the Si 392O 958C 6NH 361 cluster suggests that the use of larger models is important when heterogeneous catalysis problems are the target.« less

Importance of dispersion and electron correlation in ab initio protein folding.

PubMed

He, Xiao; Fusti-Molnar, Laszlo; Cui, Guanglei; Merz, Kenneth M

2009-04-16

Dispersion is well-known to be important in biological systems, but the effect of electron correlation in such systems remains unclear. In order to assess the relationship between the structure of a protein and its electron correlation energy, we employed both full system Hartree-Fock (HF) and second-order Møller-Plesset perturbation (MP2) calculations in conjunction with the Polarizable Continuum Model (PCM) on the native structures of two proteins and their corresponding computer-generated decoy sets. Because of the expense of the MP2 calculation, we have utilized the fragment molecular orbital method (FMO) in this study. We show that the sum of the Hartree-Fock (HF) energy and force field (LJ6)-derived dispersion energy (HF + LJ6) is well correlated with the energies obtained using second-order Møller-Plesset perturbation (MP2) theory. In one of the two examples studied, the correlation energy as well as the empirical dispersive energy term was able to discriminate between native and decoy structures. On the other hand, for the second protein we studied, neither the correlation energy nor dispersion energy showed discrimination capabilities; however, the ab initio MP2 energy and the HF+LJ6 both ranked the native structure correctly. Furthermore, when we randomly scrambled the Lennard-Jones parameters, the correlation between the MP2 energy and the sum of the HF energy and dispersive energy (HF+LJ6) significantly drops, which indicates that the choice of Lennard-Jones parameters is important.

Pipecolic Acid Orchestrates Plant Systemic Acquired Resistance and Defense Priming via Salicylic Acid-Dependent and -Independent Pathways

PubMed Central

Bernsdorff, Friederike; Döring, Anne-Christin; Gruner, Katrin; Schuck, Stefan; Bräutigam, Andrea; Zeier, Jürgen

2016-01-01

We investigated the relationships of the two immune-regulatory plant metabolites, salicylic acid (SA) and pipecolic acid (Pip), in the establishment of plant systemic acquired resistance (SAR), SAR-associated defense priming, and basal immunity. Using SA-deficient sid2, Pip-deficient ald1, and sid2 ald1 plants deficient in both SA and Pip, we show that SA and Pip act both independently from each other and synergistically in Arabidopsis thaliana basal immunity to Pseudomonas syringae. Transcriptome analyses reveal that SAR establishment in Arabidopsis is characterized by a strong transcriptional response systemically induced in the foliage that prepares plants for future pathogen attack by preactivating multiple stages of defense signaling and that SA accumulation upon SAR activation leads to the downregulation of photosynthesis and attenuated jasmonate responses systemically within the plant. Whereas systemic Pip elevations are indispensable for SAR and necessary for virtually the whole transcriptional SAR response, a moderate but significant SA-independent component of SAR activation and SAR gene expression is revealed. During SAR, Pip orchestrates SA-dependent and SA-independent priming of pathogen responses in a FLAVIN-DEPENDENT-MONOOXYGENASE1 (FMO1)-dependent manner. We conclude that a Pip/FMO1 signaling module acts as an indispensable switch for the activation of SAR and associated defense priming events and that SA amplifies Pip-triggered responses to different degrees in the distal tissue of SAR-activated plants. PMID:26672068

Antioxidant-related gene polymorphisms associated with the cardio-ankle vascular index in young Russians.

PubMed

Sorokin, Alexander V; Kotani, Kazuhiko; Bushueva, Olga Y; Polonikov, Alexey V

2016-04-01

The cardio-ankle vascular index is a measure of arterial stiffness, whereas oxidative stress underlies arterial pathology. This study aimed to investigate the association between the cardio-ankle vascular index and antioxidant-related gene polymorphisms in young Russians. A total of 89 patients (mean age, 21.6 years) were examined by the cardio-ankle vascular index and for 15 gene polymorphisms related to antioxidant enzymes including FMO3 (flavin-containing monooxygenase 3), GPX1 (glutathione peroxidase 1), and GPX4 (glutathione peroxidase 4). A higher cardio-ankle vascular index level was detected in carriers with the KK-genotype of FMO3 polymorphism rs2266782 than in those without (mean levels: 6.2 versus 5.6, respectively, p<0.05). Similarly, a higher cardio-ankle vascular index level was seen in carriers with the CC-genotype of GPX4 polymorphism rs713041 than in those without (6.0 versus 5.5, respectively, p<0.05). We did not observe significant associations between the cardio-ankle vascular index levels and the other gene polymorphisms. Although carriers with the LL-genotype of GPX1 polymorphism rs1050450 showed a higher diastolic blood pressure level than those without, the polymorphism did not affect the cardio-ankle vascular index level. This study showed a significant association between rs2266782 and rs713041 polymorphisms and arterial stiffness, as measured by the cardio-ankle vascular index, in young Russians. The pathways utilised by antioxidant enzymes may be responsible for early arterial stiffening in the Russian population.

Noise-assisted energy transfer from the dilation of the set of one-electron reduced density matrices

NASA Astrophysics Data System (ADS)

Chakraborty, Romit; Mazziotti, David A.

2017-05-01

Noise-assisted energy transfer can be explained geometrically in terms of the set of one-electron reduced density matrices (1-RDMs) [R. Chakraborty and D. A. Mazziotti, Phys. Rev. A 91, 010101(R) (2015)]. In this paper, we examine the geometric picture of quantum noise for the seven-chromophore Fenna-Matthews-Olson (FMO) complex. Noise expands the feasible set of orbital occupation trajectories to the target state through the violation of the pure-state N-representability conditions on the 1-RDM, known as the generalized Pauli constraints. While the generalized Pauli constraints are not explicitly known for seven-electron systems, we are able to treat a seven-exciton model of the FMO complex through the use of generalized Pauli constraints for p qubits which are known for arbitrary p. In the model, we find that while dephasing noise alone produces a trajectory of ensemble states that neither expands the set of 1-RDMs nor reaches the reaction center, the inclusion of both dephasing and dissipation expands the set of 1-RDMs and exhibits an efficient energy transfer to the reaction center. The degree to which the noise expands the set of 1-RDMs, violating the generalized Pauli constraints, is quantified by the distance of the 1-RDM outside its pure set to the distance of the 1-RDM inside its ensemble set. The geometric picture of energy transfer has applications to general quantum systems in chemistry and physics.

Pipecolic Acid Orchestrates Plant Systemic Acquired Resistance and Defense Priming via Salicylic Acid-Dependent and -Independent Pathways.

PubMed

Bernsdorff, Friederike; Döring, Anne-Christin; Gruner, Katrin; Schuck, Stefan; Bräutigam, Andrea; Zeier, Jürgen

2016-01-01

We investigated the relationships of the two immune-regulatory plant metabolites, salicylic acid (SA) and pipecolic acid (Pip), in the establishment of plant systemic acquired resistance (SAR), SAR-associated defense priming, and basal immunity. Using SA-deficient sid2, Pip-deficient ald1, and sid2 ald1 plants deficient in both SA and Pip, we show that SA and Pip act both independently from each other and synergistically in Arabidopsis thaliana basal immunity to Pseudomonas syringae. Transcriptome analyses reveal that SAR establishment in Arabidopsis is characterized by a strong transcriptional response systemically induced in the foliage that prepares plants for future pathogen attack by preactivating multiple stages of defense signaling and that SA accumulation upon SAR activation leads to the downregulation of photosynthesis and attenuated jasmonate responses systemically within the plant. Whereas systemic Pip elevations are indispensable for SAR and necessary for virtually the whole transcriptional SAR response, a moderate but significant SA-independent component of SAR activation and SAR gene expression is revealed. During SAR, Pip orchestrates SA-dependent and SA-independent priming of pathogen responses in a FLAVIN-DEPENDENT-MONOOXYGENASE1 (FMO1)-dependent manner. We conclude that a Pip/FMO1 signaling module acts as an indispensable switch for the activation of SAR and associated defense priming events and that SA amplifies Pip-triggered responses to different degrees in the distal tissue of SAR-activated plants. © 2016 American Society of Plant Biologists. All rights reserved.

Geometric and electronic structure contributions to function in non-heme iron enzymes.

PubMed

Solomon, Edward I; Light, Kenneth M; Liu, Lei V; Srnec, Martin; Wong, Shaun D

2013-11-19

Mononuclear non-heme Fe (NHFe) enzymes play key roles in DNA repair, the biosynthesis of antibiotics, the response to hypoxia, cancer therapy, and many other biological processes. These enzymes catalyze a diverse range of oxidation reactions, including hydroxylation, halogenation, ring closure, desaturation, and electrophilic aromatic substitution (EAS). Most of these enzymes use an Fe(II) site to activate dioxygen, but traditional spectroscopic methods have not allowed researchers to insightfully probe these ferrous active sites. We have developed a methodology that provides detailed geometric and electronic structure insights into these NHFe(II) active sites. Using these data, we have defined a general mechanistic strategy that many of these enzymes use: they control O2 activation (and limit autoxidation and self-hydroxylation) by allowing Fe(II) coordination unsaturation only in the presence of cosubstrates. Depending on the type of enzyme, O2 activation either involves a 2e(-) reduced Fe(III)-OOH intermediate or a 4e(-) reduced Fe(IV)═O intermediate. Nuclear resonance vibrational spectroscopy (NRVS) has provided the geometric structure of these intermediates, and magnetic circular dichroism (MCD) has defined the frontier molecular orbitals (FMOs), the electronic structure that controls reactivity. This Account emphasizes that experimental spectroscopy is critical in evaluating the results of electronic structure calculations. Therefore these data are a key mechanistic bridge between structure and reactivity. For the Fe(III)-OOH intermediates, the anticancer drug activated bleomycin (BLM) acts as the non-heme Fe analog of compound 0 in heme (e.g., P450) chemistry. However BLM shows different reactivity: the low-spin (LS) Fe(III)-OOH can directly abstract a H atom from DNA. The LS and high-spin (HS) Fe(III)-OOHs have fundamentally different transition states. The LS transition state goes through a hydroxyl radical, but the HS transition state is activated for EAS without O-O cleavage. This activation is important in one class of NHFe enzymes that utilizes a HS Fe(III)-OOH intermediate in dioxygenation. For Fe(IV)═O intermediates, the LS form has a π-type FMO activated for attack perpendicular to the Fe-O bond. However, the HS form (present in the NHFe enzymes) has a π FMO activated perpendicular to the Fe-O bond and a σ FMO positioned along the Fe-O bond. For the NHFe enzymes, the presence of π and σ FMOs enables enzymatic control in determining the type of reactivity: EAS or H-atom extraction for one substrate with different enzymes and halogenation or hydroxylation for one enzyme with different substrates.

Identification of human cytochrome P450 and flavin-containing monooxygenase enzymes involved in the metabolism of lorcaserin, a novel selective human 5-hydroxytryptamine 2C agonist.

PubMed

Usmani, Khawja A; Chen, Weichao G; Sadeque, Abu J M

2012-04-01

Lorcaserin, a selective serotonin 5-hydroxytryptamine 2C receptor agonist, is being developed for weight management. The oxidative metabolism of lorcaserin, mediated by recombinant human cytochrome P450 (P450) and flavin-containing monooxygenase (FMO) enzymes, was examined in vitro to identify the enzymes involved in the generation of its primary oxidative metabolites, N-hydroxylorcaserin, 7-hydroxylorcaserin, 5-hydroxylorcaserin, and 1-hydroxylorcaserin. Human CYP1A2, CYP2A6, CYP2B6, CYP2C19, CYP2D6, CYP3A4, and FMO1 are major enzymes involved in N-hydroxylorcaserin; CYP2D6 and CYP3A4 are enzymes involved in 7-hydroxylorcaserin; CYP1A1, CYP1A2, CYP2D6, and CYP3A4 are enzymes involved in 5-hydroxylorcaserin; and CYP3A4 is an enzyme involved in 1-hydroxylorcaserin formation. In 16 individual human liver microsomal preparations (HLM), formation of N-hydroxylorcaserin was correlated with CYP2B6, 7-hydroxylorcaserin was correlated with CYP2D6, 5-hydroxylorcaserin was correlated with CYP1A2 and CYP3A4, and 1-hydroxylorcaserin was correlated with CYP3A4 activity at 10.0 μM lorcaserin. No correlation was observed for N-hydroxylorcaserin with any P450 marker substrate activity at 1.0 μM lorcaserin. N-Hydroxylorcaserin formation was not inhibited by CYP1A2, CYP2A6, CYP2B6, CYP2C19, CYP2D6, and CYP3A4 inhibitors at the highest concentration tested. Furafylline, quinidine, and ketoconazole, selective inhibitors of CYP1A2, CYP2D6, and CYP3A4, respectively, inhibited 5-hydroxylorcaserin (IC(50) = 1.914 μM), 7-hydroxylorcaserin (IC(50) = 0.213 μM), and 1-hydroxylorcaserin formation (IC(50) = 0.281 μM), respectively. N-Hydroxylorcaserin showed low and high K(m) components in HLM and 7-hydroxylorcaserin showed lower K(m) than 5-hydroxylorcaserin and 1-hydroxylorcaserin in HLM. The highest intrinsic clearance was observed for N-hydroxylorcaserin, followed by 7-hydroxylorcaserin, 5-hydroxylorcaserin, and 1-hydroxylorcaserin in HLM. Multiple human P450 and FMO enzymes catalyze the formation of four primary oxidative metabolites of lorcaserin, suggesting that lorcaserin has a low probability of drug-drug interactions by concomitant medications.

The use of many-body expansions and geometry optimizations in fragment-based methods.

PubMed

Fedorov, Dmitri G; Asada, Naoya; Nakanishi, Isao; Kitaura, Kazuo

2014-09-16

Conspectus Chemists routinely work with complex molecular systems: solutions, biochemical molecules, and amorphous and composite materials provide some typical examples. The questions one often asks are what are the driving forces for a chemical phenomenon? How reasonable are our views of chemical systems in terms of subunits, such as functional groups and individual molecules? How can one quantify the difference in physicochemical properties of functional units found in a different chemical environment? Are various effects on functional units in molecular systems additive? Can they be represented by pairwise potentials? Are there effects that cannot be represented in a simple picture of pairwise interactions? How can we obtain quantitative values for these effects? Many of these questions can be formulated in the language of many-body effects. They quantify the properties of subunits (fragments), referred to as one-body properties, pairwise interactions (two-body properties), couplings of two-body interactions described by three-body properties, and so on. By introducing the notion of fragments in the framework of quantum chemistry, one obtains two immense benefits: (a) chemists can finally relate to quantum chemistry, which now speaks their language, by discussing chemically interesting subunits and their interactions and (b) calculations become much faster due to a reduced computational scaling. For instance, the somewhat academic sounding question of the importance of three-body effects in water clusters is actually another way of asking how two hydrogen bonds affect each other, when they involve three water molecules. One aspect of this is the many-body charge transfer (CT), because the charge transfers in the two hydrogen bonds are coupled to each other (not independent). In this work, we provide a generalized view on the use of many-body expansions in fragment-based methods, focusing on the general aspects of the property expansion and a contraction of a many-body expansion in a formally two-body series, as exemplified in the development of the fragment molecular orbital (FMO) method. Fragment-based methods have been very successful in delivering the properties of fragments, as well as the fragment interactions, providing insights into complex chemical processes in large molecular systems. We briefly review geometry optimizations performed with fragment-based methods and present an efficient geometry optimization method based on the combination of FMO with molecular mechanics (MM), applied to the complex of a subunit of protein kinase 2 (CK2) with a ligand. FMO results are discussed in comparison with experimental and MM-optimized structures.

Real-time motion-based H.263+ frame rate control

NASA Astrophysics Data System (ADS)

Song, Hwangjun; Kim, JongWon; Kuo, C.-C. Jay

1998-12-01

Most existing H.263+ rate control algorithms, e.g. the one adopted in the test model of the near-term (TMN8), focus on the macroblock layer rate control and low latency under the assumptions of with a constant frame rate and through a constant bit rate (CBR) channel. These algorithms do not accommodate the transmission bandwidth fluctuation efficiently, and the resulting video quality can be degraded. In this work, we propose a new H.263+ rate control scheme which supports the variable bit rate (VBR) channel through the adjustment of the encoding frame rate and quantization parameter. A fast algorithm for the encoding frame rate control based on the inherent motion information within a sliding window in the underlying video is developed to efficiently pursue a good tradeoff between spatial and temporal quality. The proposed rate control algorithm also takes the time-varying bandwidth characteristic of the Internet into account and is able to accommodate the change accordingly. Experimental results are provided to demonstrate the superior performance of the proposed scheme.

Identifying sports videos using replay, text, and camera motion features

NASA Astrophysics Data System (ADS)

Kobla, Vikrant; DeMenthon, Daniel; Doermann, David S.

1999-12-01

Automated classification of digital video is emerging as an important piece of the puzzle in the design of content management systems for digital libraries. The ability to classify videos into various classes such as sports, news, movies, or documentaries, increases the efficiency of indexing, browsing, and retrieval of video in large databases. In this paper, we discuss the extraction of features that enable identification of sports videos directly from the compressed domain of MPEG video. These features include detecting the presence of action replays, determining the amount of scene text in vide, and calculating various statistics on camera and/or object motion. The features are derived from the macroblock, motion,and bit-rate information that is readily accessible from MPEG video with very minimal decoding, leading to substantial gains in processing speeds. Full-decoding of selective frames is required only for text analysis. A decision tree classifier built using these features is able to identify sports clips with an accuracy of about 93 percent.

Vibrational and electronic investigations, NLO, FMO analysis on a hetarylazoindole disperse dye by density functional theory

NASA Astrophysics Data System (ADS)

Çatıkkaş, Berna; Aktan, Ebru; Yalçın, Ergin

2016-08-01

This work deals with the optimized molecular structure, vibrational spectra, nonlinear optic (NLO) and frontier molecule orbital (FMO) properties of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) by quantum chemical calculations. The Fourier transform infrared (FT-MIR and FT-FIR) and Raman spectra of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) were recorded in the region (4000-400 cm-1 and 400-30 cm-1) and (3200-92 cm-1), respectively. The analysis and complete vibrational assignments of the fundamental modes of the MPI molecule were carried out by using the observed FT-IR and FT-Raman data and calculated Total Energy Distribution (TED) according to Scaled Quantum Mechanics procedure. The calculated geometrical parameters of the MPI molecule are in agreement with the obtained values from XRD studies. On the other hand, the difference between the scaled and observed wavenumber values of the most of the fundamentals are very small. 1H NMR and 13C NMR chemical shift values, and energy gap between LUMO-HOMO and molecular electrostatic potential (MEP) were investigated by using density functional theory (B3LYP) methods. UV/Visible spectra and λ maximum absorption values, the oscillator strengths in the chloroform, methanol and DMSO solvation in combination with different basis sets were calculated by using the time-dependent density functional theory (TD-DFT). Additionally, the predicted nonlinear optical (NLO) properties of the MPI are quite greater than that of urea at the B3LYP/6-31++G(d,p) level.

Computational Insights into Binding of Bisphosphates to Farnesyl Pyrophosphate Synthase

PubMed Central

Ohno, K; Mori, K; Orita, M; Takeuchi, M

2011-01-01

Bisphosphonates (BPs) are the most widely used and effective treatment for osteoporosis and Paget's disease. Non-nitrogen containing BPs (non-N-BPs), namely etidronate, clodronate, tiludronate, as well as nitrogen-containing BPs (N-BPs), namely pamidronate, alendronate, ibandronate, risedronate, zoledronate and minodronate have been launched on the market to date. N-BPs act by inhibiting the enzyme farnesyl pyrophosphate synthase (FPPS), and several crystal structures of complexes between FPPS and N-BPs have been revealed. Understanding the physical basis of the binding between protein and small molecules is an important goal in both medicinal chemistry and structural biology. In this review, we analyze in detail the energetic basis of molecular recognition between FPPS and N-BPs. First, we summarize the interactions between ligands and proteins observed in N-BPs-FPPS complexes in the Protein Data Bank (PDB). Second, we present an interaction energy analysis on the basis of full quantum mechanical calculation of FPPS and N-BP complexes using the fragment molecular orbital (FMO) method. The FMO result revealed that not only hydrogen bond and electrostatic interaction but also CH-O and π-π interaction with FPPS are important for N-BP’s potency. Third, we describe a binding site analysis of FPPS on the basis of the inhomogeneous solvation theory which, by clustering the results from an explicit solvent molecular dynamics simulation (MD), is capable of describing the entropic and enthalpic contributions to the free energies of individual hydration sites. Finally, we also discuss the structure-activity relationship (SAR) of the series of minodronate derivatives. PMID:21110804

Glufosinate ammonium clean-up procedure from water samples using SPE

NASA Astrophysics Data System (ADS)

Tayeb M., A.; Ismail B., S.; Mardiana-Jansar, K.; Ta, Goh Choo; Agustar, Hani Kartini

2015-09-01

For the determination of glufosinate ammonium residue in soil and water samples, different solid phase extraction (SPE) sorbent efficiency was studied. Four different SPE sorbents i.e.: CROMABOND PS-H+, CROMABOND PS-OH-, ISOLUTE ENV+, Water Sep-Pak and OASIS HLB were used. Sample clean-up performance was evaluated using high performance liquid chromatography (Agilent 1220 infinity LC) with fluorescence detector. Detection of FMO-derivatives was done at λ ex = 260 nm and λ em= 310 nm. OASIS HLB column was the most suitable for the clean-up in view of the overall feasibility of the analysis.

Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide

NASA Astrophysics Data System (ADS)

Shahid, Muhammad; Salim, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo

2018-06-01

In this study, Sulfadiazine-Ortho-Vanillin Schiff base namely (E)-4-((2-hydroxy-3-methoxybenzylidene)amino)sbnd N-(pyrimidin-2-yl)benzene-sulfonamide (BS) was synthesized. Chemical characterization and computational studies using different techniques like XRD, FT-IR, UV-Vis, NBO, FMO, and MEP have been employed. Density functional theory (DFT) calculations have been performed at M06-2X/6-311 + G(d,p) level of theory to obtain optimized geometry and vibrational wave numbers for (E)-4-((2-hydroxy-3-methoxybenzylidene)amino)sbnd N-(pyrimidin-2-yl)benzene-sulfonamide (BS). The DFT optimized geometry supports the experimental XRD parameters. Frontier molecular orbital (FMO) energies and molecular electrostatic potential (MEP) surfaces have been executed at M06-2X/6-311 + G(d,p) level of theory. NBO analysis has been carried out at M06-2X/6-311 + G(d,p) level which not only discovered the hyper conjugative interactions and stability in title molecule but also reconfirmed the existence of Nsbnd H⋯N hydrogen bonds between the dimer. The findings of small EHOMO-ELUMO gap shows less hardness and larger softness values which suggested the bioactiveness of the title molecule. Finally, the effect of solvent on nonlinear optical (NLO) properties has been executed using M06-2X level of theory and 6-311 + G (d,p) basis set. The solvent polarity enhanced the NLO response from 3.62 × 10-30 esu to 4.66 × 10-30 esu indicating the considerable NLO character hence in general may have potential applications in the development of non-linear optical materials.

Low Cost SoC Design of H.264/AVC Decoder for Handheld Video Player

NASA Astrophysics Data System (ADS)

Wisayataksin, Sumek; Li, Dongju; Isshiki, Tsuyoshi; Kunieda, Hiroaki

We propose a low cost and stand-alone platform-based SoC for H.264/AVC decoder, whose target is practical mobile applications such as a handheld video player. Both low cost and stand-alone solutions are particularly emphasized. The SoC, consisting of RISC core and decoder core, has advantages in terms of flexibility, testability and various I/O interfaces. For decoder core design, the proposed H.264/AVC coprocessor in the SoC employs a new block pipelining scheme instead of a conventional macroblock or a hybrid one, which greatly contribute to reducing drastically the size of the core and its pipelining buffer. In addition, the decoder schedule is optimized to block level which is easy to be programmed. Actually, the core size is reduced to 138 KGate with 3.5 kbyte memory. In our practical development, a single external SDRAM is sufficient for both reference frame buffer and display buffer. Various peripheral interfaces such as a compact flash, a digital broadcast receiver and a LCD driver are also provided on a chip.

Sequential enzymatic epoxidation involved in polyether lasalocid biosynthesis.

PubMed

Minami, Atsushi; Shimaya, Mayu; Suzuki, Gaku; Migita, Akira; Shinde, Sandip S; Sato, Kyohei; Watanabe, Kenji; Tamura, Tomohiro; Oguri, Hiroki; Oikawa, Hideaki

2012-05-02

Enantioselective epoxidation followed by regioselective epoxide opening reaction are the key processes in construction of the polyether skeleton. Recent genetic analysis of ionophore polyether biosynthetic gene clusters suggested that flavin-containing monooxygenases (FMOs) could be involved in the oxidation steps. In vivo and in vitro analyses of Lsd18, an FMO involved in the biosynthesis of polyether lasalocid, using simple olefin or truncated diene of a putative substrate as substrate mimics demonstrated that enantioselective epoxidation affords natural type mono- or bis-epoxide in a stepwise manner. These findings allow us to figure out enzymatic polyether construction in lasalocid biosynthesis. © 2012 American Chemical Society

Remembering John M. Olson (1929-2017).

PubMed

Blankenship, Robert E; Brune, Daniel C; Olson, Jon C

2018-02-19

Here we provide reflections of and a tribute to John M. Olson, a pioneering researcher in photosynthesis. We trace his career, which began at Wesleyan University and the University of Pennsylvania, and continued at Utrech in The Netherlands, Brookhaven National Laboratory, and Odense University in Denmark. He was the world expert on pigment organization in the green photosynthetic bacteria, and discovered and characterized the first chlorophyll-containing protein, which has come to be known as the Fenna-Matthews-Olson (FMO) protein. He also thought and wrote extensively on the origin and early evolution of photosynthesis. We include personal comments from Brian Matthews, Raymond Cox, Paolo Gerola, Beverly Pierson and Jon Olson.

Semi-empirical quantum evaluation of peptide - MHC class II binding

NASA Astrophysics Data System (ADS)

González, Ronald; Suárez, Carlos F.; Bohórquez, Hugo J.; Patarroyo, Manuel A.; Patarroyo, Manuel E.

2017-01-01

Peptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions.

Opening-assisted coherent transport in the semiclassical regime

NASA Astrophysics Data System (ADS)

Zhang, Yang; Celardo, G. Luca; Borgonovi, Fausto; Kaplan, Lev

2017-02-01

We study quantum enhancement of transport in open systems in the presence of disorder and dephasing. Quantum coherence effects may significantly enhance transport in open systems even in the semiclassical regime (where the decoherence rate is greater than the intersite hopping amplitude), as long as the disorder is sufficiently strong. When the strengths of disorder and dephasing are fixed, there is an optimal opening strength at which the coherent transport enhancement is optimized. Analytic results are obtained in two simple paradigmatic tight-binding models of large systems: the linear chain and the fully connected network. The physical behavior is also reflected in the Fenna-Matthews-Olson (FMO) photosynthetic complex, which may be viewed as intermediate between these paradigmatic models.

Trichoderma-Plant Root Colonization: Escaping Early Plant Defense Responses and Activation of the Antioxidant Machinery for Saline Stress Tolerance

PubMed Central

Brotman, Yariv; Landau, Udi; Cuadros-Inostroza, Álvaro; Takayuki, Tohge; Fernie, Alisdair R.; Chet, Ilan; Viterbo, Ada; Willmitzer, Lothar

2013-01-01

Trichoderma spp. are versatile opportunistic plant symbionts which can colonize the apoplast of plant roots. Microarrays analysis of Arabidopsis thaliana roots inoculated with Trichoderma asperelloides T203, coupled with qPCR analysis of 137 stress responsive genes and transcription factors, revealed wide gene transcript reprogramming, proceeded by a transient repression of the plant immune responses supposedly to allow root colonization. Enhancement in the expression of WRKY18 and WRKY40, which stimulate JA-signaling via suppression of JAZ repressors and negatively regulate the expression of the defense genes FMO1, PAD3 and CYP71A13, was detected in Arabidopsis roots upon Trichoderma colonization. Reduced root colonization was observed in the wrky18/wrky40 double mutant line, while partial phenotypic complementation was achieved by over-expressing WRKY40 in the wrky18 wrky40 background. On the other hand increased colonization rate was found in roots of the FMO1 knockout mutant. Trichoderma spp. stimulate plant growth and resistance to a wide range of adverse environmental conditions. Arabidopsis and cucumber (Cucumis sativus L.) plants treated with Trichoderma prior to salt stress imposition show significantly improved seed germination. In addition, Trichoderma treatment affects the expression of several genes related to osmo-protection and general oxidative stress in roots of both plants. The MDAR gene coding for monodehydroascorbate reductase is significantly up-regulated and, accordingly, the pool of reduced ascorbic acid was found to be increased in Trichoderma treated plants. 1-Aminocyclopropane-1-carboxylate (ACC)-deaminase silenced Trichoderma mutants were less effective in providing tolerance to salt stress, suggesting that Trichoderma, similarly to ACC deaminase producing bacteria, can ameliorate plant growth under conditions of abiotic stress, by lowering ameliorating increases in ethylene levels as well as promoting an elevated antioxidative capacity. PMID:23516362

Characterization of moclobemide N-oxidation in human liver microsomes.

PubMed

Hoskins, J; Shenfield, G; Murray, M; Gross, A

2001-07-01

1. Moclobemide underdergoes morpholine ring N-oxidation to form a major metabolite in plasma Rol2-5637. 2. The kinetics of moclobemide N-oxidation in human liver microsomes (HLM) (n = 6) have been investigated and the mixed-function oxidase enzymes catalysing this reaction have been identified using inhibition, enzyme correlation, altered pH and heat pretreatment experiments. 3. N-oxidation followed single enzyme Michealis-Menten kinetics (0.02-4.0 mm). Km app and Vmax ranged from 0.48 to 1.35 mM (mean +/- SD) 0.77 +/- 0.34 mM) and 0.22 to 2.15 nmol mg(-1) min(-1) (1.39 +/- 0.80 nmol mg(-1) respectively. 4. The N-oxidation of moclobemide strongly correlated with benzydamine N-oxidation a probe reaction for flavin-containing monoxygenase (FMO) activity (0.1 mM moclobemide, rs = 0.81, p < 0.005; 4 mM moclobemide, rs = 0.94, p = 0.0001). Correlations were observed between moclobemide N-oxidation and specific cytochromre P450 (CYP) activities at both moclobemide concentrations (0.1 mM moclobemide, CYP2C19 0.66, p < 0.05; 4 mM moclobemide, CYP2E1 rs = 0.56, p < 0.05). 5. The general P450 inhibitor, N-benzylimidazole, did not affect the rate of Rol2-5637 formation (0% inhibition versus control) (at 1.3 mM moclobemide. Furthermore, the rate of Ro12-5637 formation in HLM was unaffected by inhibitors Or substrates of specific P450s (< 10% inhibition versus control). 6. Heat pretreatment of HLM in the absence of NADPH (inactivating FMOs) resulted in 97% inhibition of Ro12-5637 formation. N-oxidation activity was greatest when incubated at pH 8.5. These results ilre consistent with the reaction being FMO medialtetd . 7. In conclusion, moclobemide N-oxidation activity has been observed in HLM in vitro and the reaction is predominantly catalysed by FMOs with a potentially small contribution from cytochrome P450 isoforms.

Perinatal Hypercholesterolemia Exacerbates Atherosclerosis Lesions in Offspring by Altering Metabolism of Trimethylamine-N-Oxide and Bile Acids.

PubMed

Trenteseaux, Charlotte; Gaston, Anh-Thu; Aguesse, Audrey; Poupeau, Guillaume; de Coppet, Pierre; Andriantsitohaina, Ramaroson; Laschet, Jamila; Amarger, Valérie; Krempf, Michel; Nobecourt-Dupuy, Estelle; Ouguerram, Khadija

2017-11-01

Experimental studies suggest that maternal hypercholesterolemia may be relevant for the early onset of cardiovascular disease in offspring. We investigated the effect of perinatal hypercholesterolemia on the atherosclerosis development in the offspring of apolipoprotein E-deficient mice and the underlying mechanism. Atherosclerosis and related parameters were studied in adult male or female apolipoprotein E-deficient mice offspring from either normocholesterolemic or hypercholesterolemic mothers and normocholesterolemic fathers. Female born to hypercholesterolemic mothers had more aortic root lesions than female born to normocholesterolemic mothers. Lesions in whole aorta did not differ between groups. Higher trimethylamine-N-oxide levels and Fmo3 hepatic gene expression were higher in female born to hypercholesterolemic mothers offspring compared with female born to normocholesterolemic mothers and male. Trimethylamine-N-oxide levels were correlated with the size of atherosclerotic root lesions. Levels of hepatic cholesterol and gallbladder bile acid were greater in male born to hypercholesterolemic mothers compared with male born to normocholesterolemic mothers. At 18 weeks of age, female born to hypercholesterolemic mothers showed lower hepatic Scarb1 and Cyp7a1 but higher Nr1h4 gene expression compared with female born to normocholesterolemic mothers. Male born to hypercholesterolemic mothers showed an increase in Scarb1 and Ldlr gene expression compared with male born to normocholesterolemic mothers. At 25 weeks of age, female born to hypercholesterolemic mothers had lower Cyp7a1 gene expression compared with female born to normocholesterolemic mothers. DNA methylation of Fmo3, Scarb1 , and Ldlr promoter regions was slightly modified and may explain the mRNA expression modulation. Our findings suggest that maternal hypercholesterolemia may exacerbate the development of atherosclerosis in female offspring by affecting metabolism of trimethylamine-N-oxide and bile acids. These data could be explained by epigenetic alterations. © 2017 American Heart Association, Inc.

Spectroscopic and Quantum Chemical Studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity

PubMed Central

Decker, Andrea; Rohde, Jan-Uwe; Klinker, Eric J.; Wong, Shaun D.; Que, Lawrence; Solomon, Edward I.

2008-01-01

High valent FeIV=O species are key intermediates in the catalytic cycles of many mononuclear non-heme iron enzymes and have been structurally defined in model systems. Variable temperature magnetic circular dichroism (VT-MCD) spectroscopy has been used to evaluate the electronic structures and in particular the Fe-O bonds of three FeIV=O (S=1) model complexes, [FeIV(O)(TMC)(NCMe)]2+, [FeIV(O)(TMC)(OC(O)CF3)]+, and [FeIV(O)(N4Py)]2+. These complexes are characterized by their strong and covalent Fe-O π-bonds. The MCD spectra show a vibronic progression in the non-bonding → π* excited state, providing the Fe-O stretching frequency and the Fe-O bond length in this excited state and quantifying the π-contribution to the total Fe-O bond. Correlation of these experimental data to reactivity shows that the [FeIV(O)(N4Py)]2+ complex, with the highest reactivity towards hydrogen-atom abstraction among the three, has the strongest Fe-O π-bond. Density Functional calculations were correlated to the data and support the experimental analysis. The strength and covalency of the Fe-O π-bond result in high oxygen character in the important frontier molecular orbitals (FMOs) for this reaction, the unoccupied β-spin d(xz/yz) orbitals, and activates these for electrophilic attack. An extension to biologically relevant FeIV=O (S=2) enzyme intermediates shows that these can perform electrophilic attack reactions along the same mechanistic pathway (π-FMO pathway) with similar reactivity, but also have an additional reaction channel involving the unoccupied α-spin d(z2) orbital (σ-FMO pathway). These studies experimentally probe the FMOs involved in the reactivity of FeIV=O (S=1) model complexes resulting in a detailed understanding of the Fe-O bond and its contributions to reactivity. PMID:18052249

Short-term calorie restriction feminizes the mRNA profiles of drug metabolizing enzymes and transporters in livers of mice.

PubMed

Fu, Zidong Donna; Klaassen, Curtis D

2014-01-01

Calorie restriction (CR) is one of the most effective anti-aging interventions in mammals. A modern theory suggests that aging results from a decline in detoxification capabilities and thus accumulation of damaged macromolecules. The present study aimed to determine how short-term CR alters mRNA profiles of genes that encode metabolism and detoxification machinery in the liver. Male C57BL/6 mice were fed CR (0, 15, 30, or 40%) diets for one month, followed by mRNA quantification of 98 xenobiotic processing genes (XPGs) in the liver, including 7 uptake transporters, 39 phase-I enzymes, 37 phase-II enzymes, 10 efflux transporters, and 5 transcription factors. In general, 15% CR did not alter mRNAs of most XPGs, whereas 30 and 40% CR altered over half of the XPGs (32 increased and 29 decreased). CR up-regulated some phase-I enzymes (fold increase), such as Cyp4a14 (12), Por (2.3), Nqo1 (1.4), Fmo2 (5.4), and Fmo3 (346), and numerous number of phase-II enzymes, such as Sult1a1 (1.2), Sult1d1 (2.0), Sult1e1 (33), Sult3a1 (2.2), Gsta4 (1.3), Gstm2 (1.3), Gstm3 (1.7), and Mgst3 (2.2). CR feminized the mRNA profiles of 32 XPGs in livers of male mice. For instance, CR decreased the male-predominantly expressed Oatp1a1 (97%) and increased the female-predominantly expressed Oatp1a4 (11). In conclusion, short-term CR alters the mRNA levels of over half of the 98 XPGs quantified in livers of male mice, and over half of these alterations appear to be due to feminization of the liver. Copyright © 2013 Elsevier Inc. All rights reserved.

Video segmentation for post-production

NASA Astrophysics Data System (ADS)

Wills, Ciaran

2001-12-01

Specialist post-production is an industry that has much to gain from the application of content-based video analysis techniques. However the types of material handled in specialist post-production, such as television commercials, pop music videos and special effects are quite different in nature from the typical broadcast material which many video analysis techniques are designed to work with; shots are short and highly dynamic, and the transitions are often novel or ambiguous. We address the problem of scene change detection and develop a new algorithm which tackles some of the common aspects of post-production material that cause difficulties for past algorithms, such as illumination changes and jump cuts. Operating in the compressed domain on Motion JPEG compressed video, our algorithm detects cuts and fades by analyzing each JPEG macroblock in the context of its temporal and spatial neighbors. Analyzing the DCT coefficients directly we can extract the mean color of a block and an approximate detail level. We can also perform an approximated cross-correlation between two blocks. The algorithm is part of a set of tools being developed to work with an automated asset management system designed specifically for use in post-production facilities.

Neighboring block based disparity vector derivation for multiview compatible 3D-AVC

NASA Astrophysics Data System (ADS)

Kang, Jewon; Chen, Ying; Zhang, Li; Zhao, Xin; Karczewicz, Marta

2013-09-01

3D-AVC being developed under Joint Collaborative Team on 3D Video Coding (JCT-3V) significantly outperforms the Multiview Video Coding plus Depth (MVC+D) which simultaneously encodes texture views and depth views with the multiview extension of H.264/AVC (MVC). However, when the 3D-AVC is configured to support multiview compatibility in which texture views are decoded without depth information, the coding performance becomes significantly degraded. The reason is that advanced coding tools incorporated into the 3D-AVC do not perform well due to the lack of a disparity vector converted from the depth information. In this paper, we propose a disparity vector derivation method utilizing only the information of texture views. Motion information of neighboring blocks is used to determine a disparity vector for a macroblock, so that the derived disparity vector is efficiently used for the coding tools in 3D-AVC. The proposed method significantly improves a coding gain of the 3D-AVC in the multiview compatible mode about 20% BD-rate saving in the coded views and 26% BD-rate saving in the synthesized views on average.

Quantifying the effect of disruptions to temporal coherence on the intelligibility of compressed American Sign Language video

NASA Astrophysics Data System (ADS)

Ciaramello, Frank M.; Hemami, Sheila S.

2009-02-01

Communication of American Sign Language (ASL) over mobile phones would be very beneficial to the Deaf community. ASL video encoded to achieve the rates provided by current cellular networks must be heavily compressed and appropriate assessment techniques are required to analyze the intelligibility of the compressed video. As an extension to a purely spatial measure of intelligibility, this paper quantifies the effect of temporal compression artifacts on sign language intelligibility. These artifacts can be the result of motion-compensation errors that distract the observer or frame rate reductions. They reduce the the perception of smooth motion and disrupt the temporal coherence of the video. Motion-compensation errors that affect temporal coherence are identified by measuring the block-level correlation between co-located macroblocks in adjacent frames. The impact of frame rate reductions was quantified through experimental testing. A subjective study was performed in which fluent ASL participants rated the intelligibility of sequences encoded at a range of 5 different frame rates and with 3 different levels of distortion. The subjective data is used to parameterize an objective intelligibility measure which is highly correlated with subjective ratings at multiple frame rates.

An architecture of entropy decoder, inverse quantiser and predictor for multi-standard video decoding

NASA Astrophysics Data System (ADS)

Liu, Leibo; Chen, Yingjie; Yin, Shouyi; Lei, Hao; He, Guanghui; Wei, Shaojun

2014-07-01

A VLSI architecture for entropy decoder, inverse quantiser and predictor is proposed in this article. This architecture is used for decoding video streams of three standards on a single chip, i.e. H.264/AVC, AVS (China National Audio Video coding Standard) and MPEG2. The proposed scheme is called MPMP (Macro-block-Parallel based Multilevel Pipeline), which is intended to improve the decoding performance to satisfy the real-time requirements while maintaining a reasonable area and power consumption. Several techniques, such as slice level pipeline, MB (Macro-Block) level pipeline, MB level parallel, etc., are adopted. Input and output buffers for the inverse quantiser and predictor are shared by the decoding engines for H.264, AVS and MPEG2, therefore effectively reducing the implementation overhead. Simulation shows that decoding process consumes 512, 435 and 438 clock cycles per MB in H.264, AVS and MPEG2, respectively. Owing to the proposed techniques, the video decoder can support H.264 HP (High Profile) 1920 × 1088@30fps (frame per second) streams, AVS JP (Jizhun Profile) 1920 × 1088@41fps streams and MPEG2 MP (Main Profile) 1920 × 1088@39fps streams when exploiting a 200 MHz working frequency.

Development and evaluation of a novel lossless image compression method (AIC: artificial intelligence compression method) using neural networks as artificial intelligence.

PubMed

Fukatsu, Hiroshi; Naganawa, Shinji; Yumura, Shinnichiro

2008-04-01

This study was aimed to validate the performance of a novel image compression method using a neural network to achieve a lossless compression. The encoding consists of the following blocks: a prediction block; a residual data calculation block; a transformation and quantization block; an organization and modification block; and an entropy encoding block. The predicted image is divided into four macro-blocks using the original image for teaching; and then redivided into sixteen sub-blocks. The predicted image is compared to the original image to create the residual image. The spatial and frequency data of the residual image are compared and transformed. Chest radiography, computed tomography (CT), magnetic resonance imaging, positron emission tomography, radioisotope mammography, ultrasonography, and digital subtraction angiography images were compressed using the AIC lossless compression method; and the compression rates were calculated. The compression rates were around 15:1 for chest radiography and mammography, 12:1 for CT, and around 6:1 for other images. This method thus enables greater lossless compression than the conventional methods. This novel method should improve the efficiency of handling of the increasing volume of medical imaging data.

Mechanisms of fenthion activation in rainbow trout (Oncorhynchus mykiss) acclimated to hypersaline environments

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

Lavado, Ramon; Rimoldi, John M.; Schlenk, Daniel

2009-03-01

Previous studies in rainbow trout have shown that acclimation to hypersaline environments enhances the toxicity to thioether organophosphate and carbamate pesticides. In order to determine the role of biotransformation in this process, the metabolism of the thioether organophosphate biocide, fenthion was evaluated in microsomes from gills, liver and olfactory tissues in rainbow trout (Oncorhynchus mykiss) acclimated to freshwater and 17 per mille salinity. Hypersalinity acclimation increased the formation of fenoxon and fenoxon sulfoxide from fenthion in liver microsomes from rainbow trout, but not in gills or in olfactory tissues. NADPH-dependent and independent hydrolysis was observed in all tissues, but onlymore » NADPH-dependent fenthion cleavage was differentially modulated by hypersalinity in liver (inhibited) and gills (induced). Enantiomers of fenthion sulfoxide (65% and 35% R- and S-fenthion sulfoxide, respectively) were formed in liver and gills. The predominant pathway of fenthion activation in freshwater appears to be initiated through initial formation of fenoxon which may be subsequently converted to the most toxic metabolite fenoxon R-sulfoxide. However, in hypersaline conditions both fenoxon and fenthion sulfoxide formation may precede fenoxon sulfoxide formation. Stereochemical evaluation of sulfoxide formation, cytochrome P450 inhibition studies with ketoconazole and immunoblots indicated that CYP3A27 was primarily involved in the enhancement of fenthion activation in hypersaline-acclimated fish with limited contribution of FMO to initial sulfoxidation.« less

Effect of D23N mutation on the dimer conformation of amyloid β-proteins: ab initio molecular simulations in water.

PubMed

Okamoto, Akisumi; Yano, Atsushi; Nomura, Kazuya; Higai, Shin'ichi; Kurita, Noriyuki

2014-05-01

The molecular pathogenesis of Alzheimer's disease (AD) is deeply involved in aggregations of amyloid β-proteins (Aβ) in a diseased brain. The recent experimental studies indicated that the mutation of Asp23 by Asn (D23N) within the coding sequence of Aβ increases the risk for the pathogeny of cerebral amyloid angiopathy and early-onset familial ADs. Fibrils of the D23N mutated Aβs can form both parallel and antiparallel structures, and the parallel one is considered to be associated with the pathogeny. However, the structure and the aggregation mechanism of the mutated Aβ fibrils are not elucidated at atomic and electronic levels. We here investigated solvated structures of the two types of Aβ dimers, each of which is composed of the wild-type or the D23N mutated Aβ, using classical molecular mechanics and ab initio fragment molecular orbital (FMO) methods, in order to reveal the effect of the D23N mutation on the structure of Aβ dimer as well as the specific interactions between the Aβ monomers. The results elucidate that the effect of the D23N mutation is significant for the parallel structure of Aβ dimer and that the solvating water molecules around the Aβ dimer have significant contribution to the stability of Aβ dimer. Copyright © 2014 Elsevier Inc. All rights reserved.

Non-covalent interaction between Cu-phthalocyanine and methanato borondifluoride derivatives in two different medium

NASA Astrophysics Data System (ADS)

Pal, Chiranjit; Chaudhuri, Tandrima; Chattopdhyay, Subrata; Banerjee, Manas

2017-04-01

This study sort out chemical physics of non-covalent interaction between Copper phthalocyanine (CuPC) with Methanato borondifluoride derivatives (MBDF) in chloroform and ethanol. Formation of isosbestic points indicated stable ground state equilibrium between CuPC and MBDF, association ability were more pronounced in less polar chloroform. Interesting overall parallel orientation of MBDF over CuPC in gas phase geometries indicated that fluorine centre of MBDF lying just above the Cu-centre of CuPC. Thus strong interaction between Cu(II)- and F- centre could not be overruled and was also established by NBO calculation. TDDFT along with FMO features and heat of reaction values clearly designated the existence of π-π interaction and effect of solvent polarity on that interaction.

Hierarchy of forward-backward stochastic Schrödinger equation

NASA Astrophysics Data System (ADS)

Ke, Yaling; Zhao, Yi

2016-07-01

Driven by the impetus to simulate quantum dynamics in photosynthetic complexes or even larger molecular aggregates, we have established a hierarchy of forward-backward stochastic Schrödinger equation in the light of stochastic unravelling of the symmetric part of the influence functional in the path-integral formalism of reduced density operator. The method is numerically exact and is suited for Debye-Drude spectral density, Ohmic spectral density with an algebraic or exponential cutoff, as well as discrete vibrational modes. The power of this method is verified by performing the calculations of time-dependent population differences in the valuable spin-boson model from zero to high temperatures. By simulating excitation energy transfer dynamics of the realistic full FMO trimer, some important features are revealed.

Flavin-containing monooxygenases in plants: looking beyond detox.

PubMed

Schlaich, Nikolaus L

2007-09-01

Flavin-containing monooxygenases (FMOs) are known in bacteria, yeast and mammals where they catalyze the transfer of one atom of molecular O(2) to low molecular weight substrates. The predominant physiological function of animal FMOs appears to be detoxification of a vast spectrum of xenobiotics but until recently very little was known about the function of FMOs in plants. In the last two to three years, genetic and biochemical characterization has shown that plant FMOs can catalyze specific steps in the biosynthesis of auxin or in the metabolism of glucosinolates, and, furthermore, have a role in pathogen defence. Thus, plant FMOs hint that further FMO functions might be identified also in non-plant organisms and could stimulate novel research in this area.

Minimal Model of Quantum Kinetic Clusters for the Energy-Transfer Network of a Light-Harvesting Protein Complex.

PubMed

Wu, Jianlan; Tang, Zhoufei; Gong, Zhihao; Cao, Jianshu; Mukamel, Shaul

2015-04-02

The energy absorbed in a light-harvesting protein complex is often transferred collectively through aggregated chromophore clusters. For population evolution of chromophores, the time-integrated effective rate matrix allows us to construct quantum kinetic clusters quantitatively and determine the reduced cluster-cluster transfer rates systematically, thus defining a minimal model of energy-transfer kinetics. For Fenna-Matthews-Olson (FMO) and light-havrvesting complex II (LCHII) monomers, quantum Markovian kinetics of clusters can accurately reproduce the overall energy-transfer process in the long-time scale. The dominant energy-transfer pathways are identified in the picture of aggregated clusters. The chromophores distributed extensively in various clusters can assist a fast and long-range energy transfer.

Optimal state transfer of a single dissipative two-level system

NASA Astrophysics Data System (ADS)

Jirari, Hamza; Wu, Ning

2016-04-01

Optimal state transfer of a single two-level system (TLS) coupled to an Ohmic boson bath via off-diagonal TLS-bath coupling is studied by using optimal control theory. In the weak system-bath coupling regime where the time-dependent Bloch-Redfield formalism is applicable, we obtain the Bloch equation to probe the evolution of the dissipative TLS in the presence of a time-dependent external control field. By using the automatic differentiation technique to compute the gradient for the cost functional, we calculate the optimal transfer integral profile that can achieve an ideal transfer within a dimer system in the Fenna-Matthews-Olson (FMO) model. The robustness of the control profile against temperature variation is also analyzed.

Molecular structure and vibrational spectra of Irinotecan: a density functional theoretical study.

PubMed

Chinna Babu, P; Sundaraganesan, N; Sudha, S; Aroulmoji, V; Murano, E

2012-12-01

The solid phase FTIR and FT-Raman spectra of Irinotecan have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d) as basis set. The vibrational frequencies were calculated for Irinotecan by DFT method and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared spectrum was also simulated from the calculated intensities. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

Compressed-domain video indexing techniques using DCT and motion vector information in MPEG video

NASA Astrophysics Data System (ADS)

Kobla, Vikrant; Doermann, David S.; Lin, King-Ip; Faloutsos, Christos

1997-01-01

Development of various multimedia applications hinges on the availability of fast and efficient storage, browsing, indexing, and retrieval techniques. Given that video is typically stored efficiently in a compressed format, if we can analyze the compressed representation directly, we can avoid the costly overhead of decompressing and operating at the pixel level. Compressed domain parsing of video has been presented in earlier work where a video clip is divided into shots, subshots, and scenes. In this paper, we describe key frame selection, feature extraction, and indexing and retrieval techniques that are directly applicable to MPEG compressed video. We develop a frame-type independent representation of the various types of frames present in an MPEG video in which al frames can be considered equivalent. Features are derived from the available DCT, macroblock, and motion vector information and mapped to a low-dimensional space where they can be accessed with standard database techniques. The spatial information is used as primary index while the temporal information is used to enhance the robustness of the system during the retrieval process. The techniques presented enable fast archiving, indexing, and retrieval of video. Our operational prototype typically takes a fraction of a second to retrieve similar video scenes from our database, with over 95% success.

Theoretical evaluation on selective adsorption characteristics of alkali metal-based sorbents for gaseous oxidized mercury.

PubMed

Tang, Hongjian; Duan, Yufeng; Zhu, Chun; Cai, Tianyi; Li, Chunfeng; Cai, Liang

2017-10-01

Alkali metal-based sorbents are potential for oxidized mercury (Hg 2+ ) selective adsorption but show hardly effect to elemental mercury (Hg 0 ) in flue gas. Density functional theory (DFT) was employed to investigate the Hg 0 and HgCl 2 adsorption mechanism over alkali metal-based sorbents, including calcium oxide (CaO), magnesium oxide (MgO), potassium chloride (KCl) and sodium chloride (NaCl). Hg 0 was found to weakly interact with CaO (001), MgO (001), KCl (001) and NaCl (001) surfaces while HgCl 2 was effectively adsorbed on top-O and top-Cl sites. Charge transfer and bond population were calculated to discuss the covalency and ionicity of HgCl 2 bonding with the adsorption sites. The partial density of states (PDOS) analysis manifests that HgCl 2 strongly interacts with surface sites through the orbital hybridizations between Hg and top O or Cl. Frontier molecular orbital (FMO) energy and Mulliken electronegativity are introduced as the quantitative criteria to evaluate the reactivity of mercury species and alkali metal-based sorbents. HgCl 2 is identified as a Lewis acid and more reactive than Hg 0 . The Lewis basicity of the four alkali metal-based sorbents is predicted as the increasing order: NaCl < MgO < KCl < CaO, in consistence with the trend of HgCl 2 adsorption energies. Copyright © 2017 Elsevier Ltd. All rights reserved.

The spectroscopic properties of anticancer drug Apigenin investigated by using DFT calculations, FT-IR, FT-Raman and NMR analysis

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.; Manoharan, S.

2012-09-01

The FT-Raman and FT-Infrared spectra of solid Apigenin sample were measured in order to elucidate the spectroscopic properties of title molecule in the spectral range of 3500-50 cm-1 and 4000-400 cm-1, respectively. The recorded FT-IR and FT-Raman spectral measurements favor the calculated (by B3LYP/6-31G(d,p) method) structural parameters which are further supported by spectral simulation. Additional support is given by the collected 1H and 13C NMR spectra recorded with the sample dissolved in DMSO. The predicted chemical shifts at the B3LYP/6-31G(d) level obtained using the Gauge-Invariant Atomic Orbitals (GIAO) method with and without inclusion of solvent using the Polarizable Continuum Model (PCM). By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. The UV-visible absorption spectra of the compound that dissolved in Ethanol, Methanol and DMSO were recorded in the range of 800-200 nm. The formation of hydrogen bond and the most possible interaction are explained using natural bond orbital (NBO) analysis. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and atomic charges of the title compound were investigated using theoretical calculations. The results are discussed herein and compared with similar molecules whenever appropriate.

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases.

PubMed

Wasim, Fatima; Mahmood, Tariq; Ayub, Khurshid

2016-07-28

Density functional theory (DFT) calculations have been performed to study the response of polypyrrole towards nitrate ions in gas and aqueous phases. First, an accurate estimate of interaction energies is obtained by methods calibrated against the gold standard CCSD(T) method. Then, a number of low cost DFT methods are also evaluated for their ability to accurately estimate the binding energies of polymer-nitrate complexes. The low cost methods evaluated here include dispersion corrected potential (DCP), Grimme's D3 correction, counterpoise correction of the B3LYP method, and Minnesota functionals (M05-2X). The interaction energies calculated using the counterpoise (CP) correction and DCP methods at the B3LYP level are in better agreement with the interaction energies calculated using the calibrated methods. The interaction energies of an infinite polymer (polypyrrole) with nitrate ions are calculated by a variety of low cost methods in order to find the associated errors. The electronic and spectroscopic properties of polypyrrole oligomers nPy (where n = 1-9) and nPy-NO3(-) complexes are calculated, and then extrapolated for an infinite polymer through a second degree polynomial fit. Charge analysis, frontier molecular orbital (FMO) analysis and density of state studies also reveal the sensing ability of polypyrrole towards nitrate ions. Interaction energies, charge analysis and density of states analyses illustrate that the response of polypyrrole towards nitrate ions is considerably reduced in the aqueous medium (compared to the gas phase).

Analysis of changes in hepatic gene expression in a murine model of tolerance to acetaminophen hepatotoxicity (autoprotection)

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

O'Connor, Meeghan A., E-mail: meeghan.oconnor@boehringer-ingelheim.com; Boehringer Ingelheim Pharmaceuticals Inc., 900 Ridgebury Road, Ridgefield, CT 06877-0368; Koza-Taylor, Petra, E-mail: petra.h.koza-taylor@pfizer.com

Pretreatment of mice with a low hepatotoxic dose of acetaminophen (APAP) results in resistance to a subsequent, higher dose of APAP. This mouse model, termed APAP autoprotection was used here to identify differentially expressed genes and cellular pathways that could contribute to this development of resistance to hepatotoxicity. Male C57BL/6J mice were pretreated with APAP (400 mg/kg) and then challenged 48 h later with 600 mg APAP/kg. Livers were obtained 4 or 24 h later and total hepatic RNA was isolated and hybridized to Affymetrix Mouse Genome MU430{sub 2} GeneChip. Statistically significant genes were determined and gene expression changes weremore » also interrogated using the Causal Reasoning Engine (CRE). Extensive literature review narrowed our focus to methionine adenosyl transferase-1 alpha (MAT1A), nuclear factor (erythroid-derived 2)-like 2 (Nrf2), flavin-containing monooxygenase 3 (Fmo3) and galectin-3 (Lgals3). Down-regulation of MAT1A could lead to decreases in S-adenosylmethionine (SAMe), which is known to protect against APAP toxicity. Nrf2 activation is expected to play a role in protective adaptation. Up-regulation of Lgals3, one of the genes supporting the Nrf2 hypothesis, can lead to suppression of apoptosis and reduced mitochondrial dysfunction. Fmo3 induction suggests the involvement of an enzyme not known to metabolize APAP in the development of tolerance to APAP toxicity. Subsequent quantitative RT-PCR and immunochemical analysis confirmed the differential expression of some of these genes in the APAP autoprotection model. In conclusion, our genomics strategy identified cellular pathways that might further explain the molecular basis for APAP autoprotection. - Highlights: • Differential expression of genes in mice resistant to acetaminophen hepatotoxicity. • Increased gene expression of Flavin-containing monooxygenase 3 and Galectin-3. • Decrease in MAT1A expression and compensatory hepatocellular regeneration. • Two distinct gene expression patterns support contrasting Nrf2 responses. • Genomics identification of pathways relevant to resistance to APAP hepatotoxicity.« less

Short-term calorie restriction feminizes the mRNA profiles of drug metabolizing enzymes and transporters in livers of mice

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

Fu, Zidong Donna; Klaassen, Curtis D., E-mail: cklaasse@kumc.edu

2014-01-01

Calorie restriction (CR) is one of the most effective anti-aging interventions in mammals. A modern theory suggests that aging results from a decline in detoxification capabilities and thus accumulation of damaged macromolecules. The present study aimed to determine how short-term CR alters mRNA profiles of genes that encode metabolism and detoxification machinery in the liver. Male C57BL/6 mice were fed CR (0, 15, 30, or 40%) diets for one month, followed by mRNA quantification of 98 xenobiotic processing genes (XPGs) in the liver, including 7 uptake transporters, 39 phase-I enzymes, 37 phase-II enzymes, 10 efflux transporters, and 5 transcription factors.more » In general, 15% CR did not alter mRNAs of most XPGs, whereas 30 and 40% CR altered over half of the XPGs (32 increased and 29 decreased). CR up-regulated some phase-I enzymes (fold increase), such as Cyp4a14 (12), Por (2.3), Nqo1 (1.4), Fmo2 (5.4), and Fmo3 (346), and numerous number of phase-II enzymes, such as Sult1a1 (1.2), Sult1d1 (2.0), Sult1e1 (33), Sult3a1 (2.2), Gsta4 (1.3), Gstm2 (1.3), Gstm3 (1.7), and Mgst3 (2.2). CR feminized the mRNA profiles of 32 XPGs in livers of male mice. For instance, CR decreased the male-predominantly expressed Oatp1a1 (97%) and increased the female-predominantly expressed Oatp1a4 (11). In conclusion, short-term CR alters the mRNA levels of over half of the 98 XPGs quantified in livers of male mice, and over half of these alterations appear to be due to feminization of the liver. - Highlights: • Utilized a graded CR model in male mice • The mRNA profiles of xenobiotic processing genes (XPGs) in liver were investigated. • CR up-regulates many phase-II enzymes. • CR tends to feminize the mRNA profiles of XPGs.« less

Molecular design and theoretical characterization of benzodithiophene based organic photovoltaic materials

NASA Astrophysics Data System (ADS)

Bhattacharya, Labanya; Sahu, Sridhar

2018-05-01

Two different oligomers, containing methyl substituted Benzodithiophene (BDT) as donor unit, fluorinated thiophene as the π-bridge unit and two different kinds of acceptors based on fluorinated benzothiadiazole, fluorinated benzoselenadiazole units are designed for bulk heterojunction (BHJ) organic solar cell (OSC). The ground and excited state properties of those donor-π-acceptor-π-donor (D-π-A-π-D) oligomeric configurations are characterized via density functional (DFT) and time dependent density functional theory (TD-DFT). The parameters such as dipole moment (ρ), chemical potential (µ), electronegativity (χ), frontier molecular orbital (FMO) analysis, HOMO-LUMO gap, open circuit voltage (Voc) and driving force (ΔE) are calculated to analyze geometrical, electronic structural, quantum chemical and photovoltaic properties of the compounds. In addition, optical absorption spectra are also presented for the optical characterization of the compounds.

Indexing and retrieval of MPEG compressed video

NASA Astrophysics Data System (ADS)

Kobla, Vikrant; Doermann, David S.

1998-04-01

To keep pace with the increased popularity of digital video as an archival medium, the development of techniques for fast and efficient analysis of ideo streams is essential. In particular, solutions to the problems of storing, indexing, browsing, and retrieving video data from large multimedia databases are necessary to a low access to these collections. Given that video is often stored efficiently in a compressed format, the costly overhead of decompression can be reduced by analyzing the compressed representation directly. In earlier work, we presented compressed domain parsing techniques which identified shots, subshots, and scenes. In this article, we present efficient key frame selection, feature extraction, indexing, and retrieval techniques that are directly applicable to MPEG compressed video. We develop a frame type independent representation which normalizes spatial and temporal features including frame type, frame size, macroblock encoding, and motion compensation vectors. Features for indexing are derived directly from this representation and mapped to a low- dimensional space where they can be accessed using standard database techniques. Spatial information is used as primary index into the database and temporal information is used to rank retrieved clips and enhance the robustness of the system. The techniques presented enable efficient indexing, querying, and retrieval of compressed video as demonstrated by our system which typically takes a fraction of a second to retrieve similar video scenes from a database, with over 95 percent recall.

Development of non-destructive examination techniques for CFC-metal joints in annular geometry and their application to the manufacturing of plasma-facing components

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

Di Pietro, E.; Visca, E.; Orsini, A.

1995-12-31

The design of plasma-facing components for ITER, as for any of the envisaged next-step machines, relies heavily on the use of brazed junctions to couple armour materials to the heat sink and cooling tubes. Moreover, the typical number of brazed components and the envisaged effects of local overheating due to failure in a single brazed junction stress the importance of having a set of NDE techniques developed that can ensure the flawless quality of the joint. The qualification and application of two NDE techniques (ultrasonic and thermographic analysis) for inspection of CFC-to-metal joints is described with particular regard to themore » annular geometry typical of macroblock/monoblock solutions for divertor high-heat-flux components. The results of the eddy current inspection are not reported. The development has been focused specifically on the joint between carbon-fiber composite and TZM molybdenum alloy; techniques for the production of reference defect samples have been devised and a set of reference defect samples produced. The comparative results of the NDE inspections are reported and discussed, also on the basis of the destructive examination of the samples. The nature and size of relevant and detectable defects are discussed together with hints for a possible NDE strategy for divertor high-heat-flux components.« less

Refractive Effects in Remote Sensing of the Atmosphere with Infrared Transmission Spectroscopy

DTIC Science & Technology

1975-06-01

J(0O^-H)D HNm*ji^ fta )(j𔃺,ff,ffooooo^HH-i^fyN<Mi\\fv(flmrt^flj;*^^^ ss 2» — < (M O* (T1 0» ff. O’OOO^O’lMM^^NHN^iniOiMHCOhHOOh- O W B ’C ^ O H...8217*O«DN^ *-* rg m ^ tr> fMD ^tr(?,croo’)0:i,H^-<H^’V|M^|M’M^’n^w^ •*• •* *t *t >r ii^ m IT 63 ooooooooooOO(^(7*0’-«mu>«>^4^0t-*(7’f*-^mo^’^ gf f- tr...JOOOUOUOOOU4«NOmiM^ff(DNNHI -« in oooooouuoooagoiv)Loiiiri.irniwKi<«o«iN’«rtOo ooooooooooooo~o-r-rrta.tartoOrt3f^O’»---o»i7’«f-, fta -<*o

Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

NASA Astrophysics Data System (ADS)

Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Hajikolaee, Fatemeh Haji; Balakhanava, Iryna; Alnajjar, Radwan

2018-05-01

In the present work the adsorption properties of the molecule Resveratrol (RSV) (trans-3,5,4‧-Trihydroxystilbene) on CNT(8,0-10) nanotube was investigated by Density Functional Theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds RSV and CNT(8,0-10) nanotube on the electronic properties, chemical shift tensors and natural charge were determined and discussed. The electronic spectra of the RSV and the complex CNT(8,0-10)/RSV in the gaseous phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for investigation of the maximum wavelength value of the RSV before and after the non-bonded interaction with the CNT(8,0-10) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex RSV at maximum wavelength.

Synthesis of 1,2,4-trioxepanes via application of thiol-olefin co-oxygenation methodology.

PubMed

Amewu, Richard; Stachulski, Andrew V; Berry, Neil G; Ward, Stephen A; Davies, Jill; Labat, Gael; Rossignol, Jean-Francois; O'Neill, Paul M

2006-12-01

Thiol-olefin co-oxygenation (TOCO) of substituted allylic alcohols generates beta-hydroxy peroxides that can be condensed in situ with various ketones, to afford a series of functionalised 1,2,4-trioxepanes in good yields. Manipulation of the phenylsulfenyl group in 8a-8c allows for convenient modification to the spiro-trioxepane substituents. Surprisingly, and in contrast to the 1,2,4-trioxanes examined, 1,2,4-trioxepanes are inactive as antimalarials up to 1000 nM and we rationalize this observation based on the inherent stability of these systems to ferrous mediated degradation. FMO calculations clearly show that the sigma* orbital of the peroxide moiety of 1,2,4-trioxane derivatives 4a and 14b are lower in energy and more accessible to attack by Fe(II) compared to their trioxepane analogues 8b and 9b.

Synthesis, structural characterization, antimicrobial activities and theoretical investigations of some 4-(4-aminophenylsulfonyl) phenylimino) methyl)-4-(aryldiazenyl) phenol

NASA Astrophysics Data System (ADS)

Ghasemian, Motaleb; Kakanejadifard, Ali; Karami, Tahereh

2016-11-01

The azo-azomethine dyes with a different substitution have been designed from the reaction of 4,4‧-diaminodiphenyl sulfone with 2-hydroxy-5-(aryldiazenyl)benzaldehyde. The compounds have been characterized by elemental analysis, Mass, IR, UV-Vis, TGA-DTA and NMR spectroscopy. The solvatochromism behaviors, effects of substitution and pH on the electronic absorption spectra of dyes were evaluated. The in vitro antimicrobial activities were also screened for their potential for antibiotic activities by broth micro dilution method. Also, the optimum molecular geometries, molecular electrostatic potential (MEP), nucleus-independent chemical shift (NICS) and frontier molecular orbitals (FMO), vibrational spectra (IR) and electronic absorption (UV-Vis) spectra of the title compounds have been investigated with the help of DFT and TDDFT methods with 6-311 ++G(d,p) basis sets and PCM calculations. The results of the calculations show excellent agreement with the experimental value.

A DFT Study of Pyrrole-Isoxazole Derivatives as Chemosensors for Fluoride Anion

PubMed Central

Jin, Ruifa; Sun, Weidong; Tang, Shanshan

2012-01-01

The interactions between chemosensors, 3-amino-5-(4,5,6,7-tetrahydro-1H-indol-2-yl)isoxazole-4-carboxamide (AIC) derivatives, and different anions (F− Cl−, Br−, AcO−, and H2PO4−) have been theoretically investigated using DFT approaches. It turned out that the unique selectivity of AIC derivatives for F− is ascribed to their ability of deprotonating the host sensors. Frontier molecular orbital (FMO) analyses have shown that the vertical electronic transitions of absorption and emission for the sensing signals are characterized as intramolecular charge transfer (ICT). The study of substituent effects suggests that all the substituted derivatives are expected to be promising candidates for fluoride chemosensors both in UV-vis and fluorescence spectra except for derivative with benzo[d]thieno[3,2-b]thiophene fragment that can serve as ratiometric fluorescent fluoride chemosensor only. PMID:23109833

Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

NASA Astrophysics Data System (ADS)

Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Ağar, Erbil

2016-12-01

In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.

Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex

NASA Astrophysics Data System (ADS)

Schulze, Jan; Shibl, Mohamed F.; Al-Marri, Mohammed J.; Kühn, Oliver

2016-05-01

The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.

A novel synthesis of octahydropyrido[3,2-c]carbazole framework of aspidospermidine alkaloids and a combined computational, FT-IR, NMR, NBO, NLO, FMO, MEP study of the cis-4a-Ethyl-1-(2hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole

NASA Astrophysics Data System (ADS)

Uludağ, Nesimi; Serdaroğlu, Goncagul; Yinanc, Abdullah

2018-06-01

In this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the cyanoethylation of compound 1, which is an intermediate step in the synthesis of Aspidospermidine. The parent compound of Aspidospermidine alkaloids, comprise a large family of diverse structures. As a result, we obtained octahydropyrido[3,2-c]carbazole (6)and the proposed method may be applicable to other alkaloids. All quantum chemical calculations of the cis-4a-Ethyl-1-(2-hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole have been performed with the DFT/B3LYP and HF methods by using the Gaussian 09W software package. The most stable conformer obtained from the Potential Energy Surface (PES) scan analysis at the B3LYP/6-31G** level of theory in the gas phase was used as the starting structure of the title compound to further computational analysis. The Natural Bond Orbital (NBO) and NLO analyses were performed to evaluate the intra-molecular interactions contributing to the molecular stability and to predict the optical properties of the title compound, respectively. Gauge-Independent Atomic Orbital (GIAO) approach was used to determine the 1H and 1C NMR chemical shifts of the title compound by subtracting the shielding constants of TMS at both methods. The calculated vibrational frequencies of the title compound were assigned by using the VEDA program and were scaled down by using the scaling factor 0.9668 for B3LYP/6-311++G(d, p) and 0.9050 for HF/6-311++G(d, p) to improve the calculated vibrational frequencies. The FMO (frontier molecular orbital) analysis was evaluated to predict the chemical and physical properties of the title compound and the HOMO, LUMO, and MEP diagrams were visualized by GaussView 4.1 program to present the reactive site of the title compound.

Techniques for Single System Integration of Elastic Simulation Features

NASA Astrophysics Data System (ADS)

Mitchell, Nathan M.

Techniques for simulating the behavior of elastic objects have matured considerably over the last several decades, tackling diverse problems from non-linear models for incompressibility to accurate self-collisions. Alongside these contributions, advances in parallel hardware design and algorithms have made simulation more efficient and affordable than ever before. However, prior research often has had to commit to design choices that compromise certain simulation features to better optimize others, resulting in a fragmented landscape of solutions. For complex, real-world tasks, such as virtual surgery, a holistic approach is desirable, where complex behavior, performance, and ease of modeling are supported equally. This dissertation caters to this goal in the form of several interconnected threads of investigation, each of which contributes a piece of an unified solution. First, it will be demonstrated how various non-linear materials can be combined with lattice deformers to yield simulations with behavioral richness and a high potential for parallelism. This potential will be exploited to show how a hybrid solver approach based on large macroblocks can accelerate the convergence of these deformers. Further extensions of the lattice concept with non-manifold topology will allow for efficient processing of self-collisions and topology change. Finally, these concepts will be explored in the context of a case study on virtual plastic surgery, demonstrating a real-world problem space where these ideas can be combined to build an expressive authoring tool, allowing surgeons to record procedures digitally for future reference or education.

Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT.

PubMed

Lu, Meiheng; Zhou, Panwang; Ma, Yinhua; Tang, Zhe; Yang, Yanqiang; Han, Keli

2018-02-08

The rapid detection of chemical explosives is crucial for national security and public safety, and the investigation of sensing mechanisms is important for designing highly efficient chemosensors. This study theoretically investigates the detection and fluorescence mechanism of a newly synthesized pyrene-based chemosensor for the detection of trinitrotoluene (TNT) through density-functional-theory (DFT) and time-dependent density-functional-theory (TDDFT) methods and suggests a different interaction product of the probe and TNT from previously reported ones [ Mosca et al. J. Am. Chem. Soc. 2015 , 137 , 7967 ]. Instead of forming Meisenheimer complexes, the energies of which are beyond those of the reactants, a low-energy product generated by a π-π-stacking interaction is more rational and favorable. The fluorescence-quenching property further confirms that the π-π-stacking product is the predicted one rather than luminescent Meisenheimer complexes. Frontier-molecular-orbital (FMO)-analysis results show that photoinduced electron transfer (PET) is the mechanism underlying the luminescence quenching of the probe upon exposure to TNT.

Redox Conditions Affect Ultrafast Exciton Transport in Photosynthetic Pigment-Protein Complexes.

PubMed

Allodi, Marco A; Otto, John P; Sohail, Sara H; Saer, Rafael G; Wood, Ryan E; Rolczynski, Brian S; Massey, Sara C; Ting, Po-Chieh; Blankenship, Robert E; Engel, Gregory S

2018-01-04

Pigment-protein complexes in photosynthetic antennae can suffer oxidative damage from reactive oxygen species generated during solar light harvesting. How the redox environment of a pigment-protein complex affects energy transport on the ultrafast light-harvesting time scale remains poorly understood. Using two-dimensional electronic spectroscopy, we observe differences in femtosecond energy-transfer processes in the Fenna-Matthews-Olson (FMO) antenna complex under different redox conditions. We attribute these differences in the ultrafast dynamics to changes to the system-bath coupling around specific chromophores, and we identify a highly conserved tyrosine/tryptophan chain near the chromophores showing the largest changes. We discuss how the mechanism of tyrosine/tryptophan chain oxidation may contribute to these differences in ultrafast dynamics that can moderate energy transfer to downstream complexes where reactive oxygen species are formed. These results highlight the importance of redox conditions on the ultrafast transport of energy in photosynthesis. Tailoring the redox environment may enable energy transport engineering in synthetic light-harvesting systems.

Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.

PubMed

Kandasamy, M; Velraj, G; Kalaichelvan, S; Mariappan, G

2015-01-05

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of the most fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO analysis. Natural Population Analysis (NPA) was used for charge determination in the title molecule. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex

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

Schulze, Jan; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de; Shibl, Mohamed F., E-mail: mfshibl@qu.edu.qa

2016-05-14

The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motionmore » and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.« less

Survey of Human Oxidoreductases and Cytochrome P450 Enzymes Involved in the Metabolism of Xenobiotic and Natural Chemicals

PubMed Central

2015-01-01

Analyzing the literature resources used in our previous reports, we calculated the fractions of the oxidoreductase enzymes FMO (microsomal flavin-containing monooxygenase), AKR (aldo-keto reductase), MAO (monoamine oxidase), and cytochrome P450 participating in metabolic reactions. The calculations show that the fractions of P450s involved in the metabolism of all chemicals (general chemicals, natural, and physiological compounds, and drugs) are rather consistent in the findings that >90% of enzymatic reactions are catalyzed by P450s. Regarding drug metabolism, three-fourths of the human P450 reactions can be accounted for by a set of five P450s: 1A2, 2C9, 2C19, 2D6, and 3A4, and the largest fraction of the P450 reactions is catalyzed by P450 3A enzymes. P450 3A4 participation in metabolic reactions of drugs varied from 13% for general chemicals to 27% for drugs. PMID:25485457

Coherent wavepackets in the Fenna-Matthews-Olson complex are robust to excitonic-structure perturbations caused by mutagenesis

NASA Astrophysics Data System (ADS)

Maiuri, Margherita; Ostroumov, Evgeny E.; Saer, Rafael G.; Blankenship, Robert E.; Scholes, Gregory D.

2018-02-01

Femtosecond pulsed excitation of light-harvesting complexes creates oscillatory features in their response. This phenomenon has inspired a large body of work aimed at uncovering the origin of the coherent beatings and possible implications for function. Here we exploit site-directed mutagenesis to change the excitonic level structure in Fenna-Matthews-Olson (FMO) complexes and compare the coherences using broadband pump-probe spectroscopy. Our experiments detect two oscillation frequencies with dephasing on a picosecond timescale—both at 77 K and at room temperature. By studying these coherences with selective excitation pump-probe experiments, where pump excitation is in resonance only with the lowest excitonic state, we show that the key contributions to these oscillations stem from ground-state vibrational wavepackets. These experiments explicitly show that the coherences—although in the ground electronic state—can be probed at the absorption resonances of other bacteriochlorophyll molecules because of delocalization of the electronic excitation over several chromophores.

Are brown trout replacing or displacing bull trout populations in a changing climate?

USGS Publications Warehouse

Al-Chokhachy, Robert K.; Schmetterling, David A.; Clancy, Chris; Saffel, Pat; Kovach, Ryan; Nyce, Leslie; Liermann, Brad; Fredenberg, Wade A.; Pierce, Ron

2016-01-01

Understanding how climate change may facilitate species turnover is an important step in identifying potential conservation strategies. We used data from 33 sites in western Montana to quantify climate associations with native bull trout (Salvelinus confluentus) and non-native brown trout (Salmo trutta) abundance and population growth rates (λ). We estimated λ using exponential growth state space models and delineated study sites based on bull trout use for either Spawning and Rearing (SR) or Foraging, Migrating, and Overwintering (FMO) habitat. Bull trout abundance was negatively associated with mean August stream temperatures within SR habitat (r = -0.75). Brown trout abundance was generally highest at temperatures between 12 and 14°C. We found bull trout λ were generally stable at sites with mean August temperature below 10°C but significantly decreasing, rare, or extirpated at 58% of the sites with temperatures exceeding 10°C. Brown trout λ were highest in SR and sites with temperatures exceeding 12°C. Declining bull trout λs at sites where brown trout were absent suggests brown trout are likely replacing bull trout in a warming climate.

Interaction Between New Anti-cancer Drug Syndros and CNT(6,6-6) Nanotube for Medical Applications: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited state), FMO, MEP and HOMO-LUMO Investigation

NASA Astrophysics Data System (ADS)

Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Kumar, Rakesh

2018-03-01

In the present work, Density Functional Theory (DFT) was first time employed to investigate the interaction between new drug (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (Syndros) and the CNT(6,6-6) Nanotube in the gaseous phase. The interaction effects of compounds Syndros and CNT (6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge was also determined and discussed. The electronic spectra of the Syndros and the complex CNT(6,6-6)/Syndros in the gas phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for the formation of adsorption effect on maximum wavelength of the Syndros. Nucleus-Independent Chemical Shifts (NICS) calculations have also been carried out for the compound Syndors and the complex CNT(6,6-6)/Syndros and the aromaticity of the compound Syndors before and after interaction with the CNT(6,6-6) Nanotube was investigated.

A FMO-controlled reaction path in the benzil-benzilic acid rearrangement.

PubMed

Yamabe, Shinichi; Tsuchida, Noriko; Yamazaki, Shoko

2006-03-03

Reaction paths for the title rearrangement along with its methyl analogue were investigated by density functional theory calculations. The reaction model is R-CO-CO-R + OH(-)(H2O)4 --> R2C(OH)-COO- + (H2O)4 (R = Me and Ph), where the water tetramer is employed both for solvation to OH- and for the proton relay along hydrogen bonds. The reaction is composed of OH- addition, C-C rotation, carbanion [1,2] migration, and proton relay toward the product anions. The rate-determining step was calculated to be the carbanion migration. Apparently, carbanion [1,2] migration is unlikely relative to the carbonium ion one. However, LUMOs of the 1,2-diketones have large and nodeless lobes at the reaction center, the C1-C2 bond. The specific LUMO character is reflected both in the [2+1]-like one-center nucleophilic addition and in the carbanion [1,2] shift. The proton relay involved in the isomerization from the oxo intermediate to the carboxylate was calculated to take place via the water tetramer.

Charge-controlled switchable CO adsorption on FeN4 cluster embedded in graphene

NASA Astrophysics Data System (ADS)

Omidvar, Akbar

2018-02-01

Electrical charging of an FeN4 cluster embedded in graphene (FeN4G) is proposed as an approach for electrocatalytically switchable carbon monoxide (CO) adsorption. Using density functional theory (DFT), we found that the CO molecule is strongly adsorbed on the uncharged FeN4G cluster. Our results show that the adsorption energy of a CO molecule on the FeN4G cluster is dramatically decreased by introducing extra electrons into the cluster. Once the charges are removed, the CO molecule is spontaneously adsorbed on the FeN4G absorbent. In the framework of frontier molecular orbital (FMO) analysis, the enhanced sensitivity and reactivity of the FeN4G cluster towards the CO molecule can be interpreted in terms of interaction between the HOMO of CO molecule and the LUMO of FeN4G cluster. Therefore, this approach promises both facile reversibility and tunable kinetics without the need of specific catalysts. Our study indicates that the FeN4G nanomaterial is an excellent absorbent for controllable and reversible capture and release of the CO.

Synthesis, spectral characterization, thermal behaviour, antibacterial activity and DFT calculation on N‧-[bis(methylsulfanyl) methylene]-2-hydroxybenzohydrazide and N‧-(4-methoxy benzoyl)-hydrazinecarbodithioic acid ethyl ester

NASA Astrophysics Data System (ADS)

Bharty, M. K.; Dani, R. K.; Kushawaha, S. K.; Prakash, Om; Singh, Ranjan K.; Sharma, V. K.; Kharwar, R. N.; Singh, N. K.

2015-06-01

Two new compounds N‧-[bis(methylsulfanyl) methylene]-2-hydroxybenzohydrazide {Hbmshb (1)} and N‧-(4-methoxy benzoyl)-hydrazinecarbodithioic acid ethyl ester {H2mbhce (2)} have been synthesized and characterized with the aid of elemental analyses, IR, NMR and single crystal X-ray diffraction data. Compounds 1 and 2 crystallize in orthorhombic and monoclinic systems with space group Pna21 and P21/n, respectively. Inter and intra molecular hydrogen bonding link two molecules and provide linear chain structure. In addition to this, compound 2 is stabilized by CH⋯π and NH⋯π interactions. Molecular geometry from X-ray analysis, geometry optimization, charge distribution, bond analysis, frontier molecular orbital (FMO) analysis and non-linear optical (NLO) effects have been performed using the density functional theory (DFT) with the B3LYP functional. The bioefficacy of compounds has been examined against the growth of bacteria to evaluate their anti-microbial potential. Compounds 1 and 2 are thermally stable and show NLO behaviour better than the urea crystal.

Simulation study of 2D spectrum of molecular aggregates coupled to correlated vibrations

NASA Astrophysics Data System (ADS)

Abramavicius, Darius; Butkus, Vytautas; Valkunas, Leonas; Mukamel, Shaul

2011-03-01

Oscillatory dynamics of two-dimensional (2D) spectra of photosynthetic pigment-protein complexes raise the questions of how to disentangle various origins of these oscillations, which may include quantum beats, quantum transport, or molecular vibrations. We study the effects of correlated overdamped fluctuations and under-damped vibrations on the 2D spectra of Fenna-Matthews-Olson (FMO) aggregate, which has well-resolved exciton resonances, and a circular porphyrin aggregate (P6), whose absorption shows vibrational progression. We use a generic exciton Hamiltonian coupled to a bath, characterized by a spectral density. Fluctuations have smooth, while vibtations have δ -type spectral densities. We show how various scenarios of correlated molecular fluctuations lead to some highly oscillatory crosspeaks. Molecular vibrations cause progression of diagonal peaks in the 2D spectrum and make their corresponding cross-peaks highly oscillatory. We, thus, demonstrate that bath fluctuations and molecular vibrations of realistic molecular aggregates are highly entangled in 2D spectroscopy. DA acknowledges grant VP1-3.1-SMM-07-V, SM - the grants CHE0745892 (NSF), DRPA BAA-10-40 QUBE.

In vitro metabolism and drug interaction potential of a new highly potent anti-cytomegalovirus molecule, CMV423 (2-chloro 3-pyridine 3-yl 5,6,7,8-tetrahydroindolizine 1-carboxamide)

PubMed Central

Bournique, Bruno; Lambert, Nicole; Boukaiba, Rachid; Martinet, Michel

2001-01-01

Aims To identify the enzymes involved in the metabolism of CMV423, a new anticytomegalovirus molecule, to evaluate its in vitro clearance and to investigate its potential involvement in drug/drug interactions that might occur in the clinic. Methods The enzymes involved in and the kinetics of CMV423 biotransformation were determined using pools of human liver subcellular fractions and heterologously expressed human cytochromes P450 (CYP) and FMO. The effect of CMV423 on CYP probe activities as well as on indinavir and AZT metabolism was determined, and 26 drugs were tested for their potential to inhibit or activate CMV423 metabolism. Results CMV423 was oxidized by CYP and not by FMO or cytosolic enzymes. The Km values for 8-hydroxylation to rac-RPR 127025, an active metabolite, and subsequent ketone formation by human liver microsomes were 44 ± 13 µm and 47 ± 11 µm, respectively, with corresponding Vmax/Km ratios of 14 and 4 µl min−1 nmol−1 P450. Inhibition with selective CYP inhibitors indicated that CYP1A2 was the main isoform involved, with some participation from CYP3A. Expressed human CYP1A1, 1A2, 2C9, 3A4 and 2C8 catalysed rac-RPR 127025 formation with Km values of < 10 µm, 50 ± 21 µm, 55 ± 19 µm, circa 282 ± 61 µm and circa 1450 µm, respectively. CYP1B1, 2A6, 2B6, 2C19, 2D6, 2E1 or 3A5 did not catalyse the reaction to any detectable extent. CYP1A1 and 3A4 also catalysed ketone formation from rac-RPR 127025. In human liver microsomes, CMV423 at 1 and 10 µm inhibited CYP1A2 activity up to 31% and 63%, respectively, CYP3A4 activity up to 40% (10 µm) and CYP2C9 activity by 35% (1 and 10 µm). No effect was observed on CYP2A6, 2D6 and 2E1 activities. CMV423 had no effect on indinavir and AZT metabolism. Amongst 26 drugs tested, none inhibited CMV423 metabolism in vitro at therapeutic concentrations. Conclusions CMV423 is mainly metabolized by CYP1A2 and 3A4. Its metabolism should not be saturable at the targeted therapeutic concentrations range (Cmax < 1 µm). CMV423 will probably affect CYP1A2 and 1A1 activities in vivo to some extent, but no other drug–drug interactions are expected. PMID:11453890

Hydrogen bonding motifs, spectral characterization, theoretical computations and anticancer studies on chloride salt of 6-mercaptopurine: An assembly of corrugated lamina shows enhanced solubility

NASA Astrophysics Data System (ADS)

Suresh Kumar, S.; Athimoolam, S.; Sridhar, B.

2015-10-01

6-Mercaptopurine (an anti cancer drug), is coming under the class II Biopharmaceutics Classification System (BCS). In order to enhance the solubility with retained physiochemical/pharmaceutical properties, the present work was attempted with its salt form. The single crystals of 6-mercaptopurinium chloride (6MPCl) were successfully grown by slow evaporation technique under ambient temperature. The X-ray diffraction study shows that the crystal packing is dominated by N-H⋯Cl classical hydrogen bonds leading to corrugated laminar network. The hydrogen bonds present in the lamina can be dismantled as three chain C21(6), C21(7) and C21(8) motifs running along ab-diagonal of the unit cell. These primary chain motifs are interlinked to each other forming ring R63(21) motifs. These chain and ring motifs are aggregated like a dendrimer structure leading to the above said corrugated lamina. This low dimensional molecular architecture differs from the ladder like arrays in pure drug though it possess lattice water molecule in lieu of the chloride anion in the present compound. Geometrical optimizations of 6MPCl were done by Density Functional Theory (DFT) using B3LYP function with two different basis sets. The optimized molecular geometries and computed vibrational spectra are compared with their experimental counterparts. The Natural Bond Orbital (NBO) analysis was carried out to interpret hyperconjugative interaction and Intramolecular Charge Transfer (ICT). The chemical hardness, electronegativity, chemical potential and electrophilicity index of 6MPCl were found along with the HOMO-LUMO plot. The lower band gap value obtained from the Frontier Molecular Orbital (FMO) analysis reiterates the pharmaceutical activity of the compound. The anticancer studies show that 6MPCl retains its activity against human cervical cancer cell line (HeLa). Hence, this anticancer efficacy and improved solubility demands 6MPCl towards the further pharmaceutical applications.

Accumulation, interaction and fractionation of fluoride and cadmium in sierozem and oilseed rape (Brassica napus L.) in northwest China.

PubMed

Li, Yepu; Wang, Shengli; Zhang, Qian; Zang, Fei; Nan, Zhongren; Sun, Huiling; Huang, Wen; Bao, Lili

2018-06-01

Soil fluoride (F) and cadmium (Cd) pollution are of great concern in recently years, due to the fact that considerable amounts of wastewater, gas and residue, containing F and Cd, have been discharged into the environment through ore smelting. Soil F and Cd contamination may result in their interaction in soil and plant, which affects their fractionation distribution in soil and accumulation in oilseed rape. Oilseed rape, which is widely planted and consumed as a popular vegetable in arid and semi-arid land of northwest China, has been believed to a hyperaccumulator for Cd. However, there is limited information about the accumulation, interaction and fractionation of F and Cd in soil-oilseed rape system under F-Cd stresses. A pot-culture experiment, with single (F or Cd) or double elements (F-Cd) being added to soil, was carried out study the accumulation, interaction and fractionation of F and Cd in sierozem and oilseed rape. We found that soil F applications increased the contents of Cd in exchangeable fraction (EX-Cd), the bound to carbonate fraction (CAB-Cd) and the bound to iron and manganese oxides fraction (FMO-Cd) in soil and also increased plant Cd accumulation. Therefore, we suggest that the permitted level of F should be confined within soil quality standards for farmland of China in order to upset the effect of high F concentration on bioavailability of soil Cd. However, soil Cd applications showed negative effects on the content of F in water soluble fraction (Water-F), hence decreased plant F accumulation. A better understanding of the accumulation, interaction and fractionation of F and Cd in sierozem-oilseed rape system are of great importance for environmental protection and for human health. The present study may serve as a basic understanding of the accumulation, interaction and fractionation of F and Cd in sierozem-oilseed rape system, and provide a suggestion for the environmental management. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Efficient 3D Watermarked Video Communication with Chaotic Interleaving, Convolution Coding, and LMMSE Equalization

NASA Astrophysics Data System (ADS)

El-Shafai, W.; El-Bakary, E. M.; El-Rabaie, S.; Zahran, O.; El-Halawany, M.; Abd El-Samie, F. E.

2017-06-01

Three-Dimensional Multi-View Video (3D-MVV) transmission over wireless networks suffers from Macro-Blocks losses due to either packet dropping or fading-motivated bit errors. Thus, the robust performance of 3D-MVV transmission schemes over wireless channels becomes a recent considerable hot research issue due to the restricted resources and the presence of severe channel errors. The 3D-MVV is composed of multiple video streams shot by several cameras around a single object, simultaneously. Therefore, it is an urgent task to achieve high compression ratios to meet future bandwidth constraints. Unfortunately, the highly-compressed 3D-MVV data becomes more sensitive and vulnerable to packet losses, especially in the case of heavy channel faults. Thus, in this paper, we suggest the application of a chaotic Baker interleaving approach with equalization and convolution coding for efficient Singular Value Decomposition (SVD) watermarked 3D-MVV transmission over an Orthogonal Frequency Division Multiplexing wireless system. Rayleigh fading and Additive White Gaussian Noise are considered in the real scenario of 3D-MVV transmission. The SVD watermarked 3D-MVV frames are primarily converted to their luminance and chrominance components, which are then converted to binary data format. After that, chaotic interleaving is applied prior to the modulation process. It is used to reduce the channel effects on the transmitted bit streams and it also adds a degree of encryption to the transmitted 3D-MVV frames. To test the performance of the proposed framework; several simulation experiments on different SVD watermarked 3D-MVV frames have been executed. The experimental results show that the received SVD watermarked 3D-MVV frames still have high Peak Signal-to-Noise Ratios and watermark extraction is possible in the proposed framework.

Design of a signal conditioner for the Fermilab Magnet Test Facility

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

Giannelli, Pietro

2012-01-01

This thesis describes the design of a remotely-programmable signal conditioner for the harmonic measurement of accelerator magnets. A 10-channel signal conditioning circuit featuring bucking capabilities was designed from scratch and implemented to the level of the printed circuit board layout. Other system components were chosen from those available on the market. Software design was started with the definition of routine procedures. This thesis is part of an upgrade project for replacing obsolescent automated test equipment belonging to the Fermilab Magnet Test Facility. The design started with a given set of requirements. Using a top-down approach, all the circuits were designedmore » and their expected performances were theoretically predicted and simulated. A limited prototyping phase followed. The printed circuit boards were laid out and routed using a CAD software and focusing the design on maximum electromagnetic interference immunity. An embedded board was selected for controlling and interfacing the signal conditioning circuitry with the instrumentation network. Basic low level routines for hardware access were defined. This work covered the entire design process of the signal conditioner, resulting in a project ready for manufacturing. The expected performances are in line with the requirements and, in the cases where this was not possible, approval of trade-offs was sought and received from the end users. Part I deals with the global structure of the signal conditioner and the subdivision in functional macro-blocks. Part II treats the hardware design phase in detail, covering the analog and digital circuits, the printed circuit layouts, the embedded controller and the power supply selection. Part III deals with the basic hardware-related routines to be implemented in the final software.« less

Application of the fragment molecular orbital method analysis to fragment-based drug discovery of BET (bromodomain and extra-terminal proteins) inhibitors.

PubMed

Ozawa, Motoyasu; Ozawa, Tomonaga; Ueda, Kazuyoshi

2017-06-01

The molecular interactions of inhibitors of bromodomains (BRDs) were investigated. BRDs are protein interaction modules that recognizing ε-N-acetyl-lysine (εAc-Lys) motifs found in histone tails and are promising protein-protein interaction (PPI) targets. First, we analyzed a peptide ligand containing εAc-Lys to evaluate native PPIs. We then analyzed tetrahydroquinazoline-6-yl-benzensulfonamide derivatives found by fragment-based drug design (FBDD) and examined their interactions with the protein compared with the peptide ligand in terms of the inter-fragment interaction energy. In addition, we analyzed benzodiazepine derivatives that are high-affinity ligands for BRDs and examined differences in the CH/π interactions of the amino acid residues. We further surveyed changes in the charges of the amino acid residues among individual ligands, performed pair interaction energy decomposition analysis and estimated the water profile within the ligand binding site. Thus, useful insights for drug design were provided. Through these analyses and considerations, we show that the FMO method is a useful drug design tool to evaluate the process of FBDD and to explore PPI inhibitors. Copyright © 2017 Elsevier Inc. All rights reserved.

Metabolism of proposed nerve agent pretreatment, pyridostigmine bromide. Final report, December 1995-December 1996

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

Leo, K.U.

A reverse phase High Pressure Liquid Chromatography (HPLC) method was developed to separate pyridostigmine bromide from four potential metabolites. Using male and female microsomes from both rat and human, our data suggest that pyridostigmine bromide is not metabolized by the human live microsomes or DNA expressed human CYP-450s via direct observation of no metabolites being formed for incubations up to 90 minutes. Indirect evidence that pyridostigmine metabolism is not via the major human hepatic CYP-450s involved in drug metabolism, 1A2, 2C9, 2E1, 2D6, and 3A4, was observed by failure to inhibit these isozymes while co-incubated with substrates specific for thosemore » isozymes at concentrations of 2-3 times Km. The following CYP-450 substrates were co-incubated with pyridostigmine: phenacetin, tolbutamide, chlorzoxazone, bufuralol, and testosterone. Using unlabelled and 14C-pyridostigmine, metabolite formation was not observed in both male and female rat and human subcellular fractions, specifically cytosol and S9, or under conditions favoring human FMO activity (pH 8.3). These findings indicate the metabolism of pyridostigmine bromide is unlikely to be under any component of sexual dimorphism.« less

Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.

PubMed

Govindasamy, P; Gunasekaran, S

2015-01-01

In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-50 cm(-1) and 4000-450 cm(-1) respectively for 4-(6-methoxynaphthalen-2-yl) butan-2-one (abbreviated as 4MNBO) molecule. Theoretical calculations were performed by density functional theory (DFT/B3LYP) method using 6-311G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and calculated wavenumber value of most of the fundamentals were very small. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The UV-Vis spectrum was recorded in the methanol solution. The energy, wavelength and oscillator's strength were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Thermodynamic properties of 4MNBO at different temperature have been calculated. The molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline

NASA Astrophysics Data System (ADS)

Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.

2017-12-01

Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.

Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory.

PubMed

Mariappan, G; Sundaraganesan, N; Manoharan, S

2012-11-01

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

Small intestinal sulphoxidation of albendazole.

PubMed

Villaverde, C; Alvarez, A I; Redondo, P; Voces, J; Del Estal, J L; Prieto, J G

1995-05-01

1. The in vitro sulphoxidation of Albendazole (ABZ) by rat intestinal microsomes has been examined. The results revealed intestinal sulphoxidation of ABZ by intestinal microsomes in a NADPH-dependent enzymatic system. The kinetic constants for sulphoxidase activity were Vmax = 46 pmol/min/mg protein and Michaelis constant Km = 6.8 microM. 2. The possible effect of inducers (Arochlor 1254 and ABZ pretreatment) and inhibitors (erythromycin, methimazole, carbon monoxide and fenbendazole), was also studied. In rat pretreated with Arochlor 1254, Vmax was 52 pmol/min/mg protein, whereas oral administration of ABZ increased the intestinal sulphoxidation of the drug, Vmax being 103 pmol/min/mg protein. 3. Erythromycin did not change the enzymatic bioconversion of ABZ, but methimazole and carbon monoxide inhibited the enzyme activity by approximately 60 and 30% respectively. Fenbendazole (a structural analogue of ABZ) was a competitive inhibitor of the sulphoxidation process, characterized by a Ki or 69 microM. 4. These data demonstrate that the intestinal enzymes contributing to the initial sulphoxidation of ABZ may be similar to the hepatic enzymes involved in the biotransformation process by the P450 and FMO systems, a conclusion that needs to be further established.

Effect of Various Diets on the Expression of Phase-I Drug Metabolizing Enzymes in Livers of Mice

PubMed Central

Guo, Ying; Cui, Julia Yue; Lu, Hong; Klaassen, Curtis D.

2017-01-01

Previous studies have shown that diets can alter the metabolism of drugs; however, it is difficult to compare the effects of multiple diets on drug metabolism among different experimental settings. Phase-I related genes play a major role in the biotransformation of pro-drugs and drugs.In the current study, effects of nine diets on the mRNA expression of phase-I drug-metabolizing enzymes in livers of mice were simultaneously investigated. Compared to the AIN-93M purified diet (control), 73 of the 132 critical phase-I drug metabolizing genes were differentially regulated by at least one diet. Diet restriction produced the most number of changed genes (51), followed by the atherogenic diet (27), high-fat diet (25), standard rodent chow (21), western diet (20), high-fructose diet (5), EFA deficient diet (3), and low n-3 FA diet (1). The mRNAs of the Fmo family changed most, followed by Cyp2b and 4a subfamilies, as well as Por (From 1121 to 21-fold increase of theses mRNAs). There were 59 genes not altered by any of these diets.The present results may improve the interpretation of studies with mice and aid in determining effective and safe doses for individuals with different nutritional diets. PMID:25733028

N-(4-Nitrobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

NASA Astrophysics Data System (ADS)

Arslan, N. Burcu; Kazak, Canan; Aydın, Fatma

2012-04-01

The title molecule (C19H17N5O4S·H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.

Fragment molecular orbital study on electron tunneling mechanisms in bacterial photosynthetic reaction center.

PubMed

Kitoh-Nishioka, Hirotaka; Ando, Koji

2012-11-01

The tunneling mechanisms of electron transfers (ETs) in photosynthetic reaction center of Blastochloris viridis are studied by the ab initio fragment molecular orbital (FMO) method combined with the generalized Mulliken-Hush (GMH) and the bridge Green function (GF) calculations of the electronic coupling T(DA) and the tunneling current method for the ET pathway analysis at the fragment-based resolution. For the ET from batctriopheophytin (H(L)) to menaquinone (MQ), a major tunneling current through Trp M250 and a minor back flow via Ala M215, Ala M216, and His M217 are quantified. For the ET from MQ to ubiquinone, the major tunneling pathway via the nonheme Fe(2+) and His L190 is identified as well as minor pathway via His M217 and small back flows involving His L230, Glu M232, and His M264. At the given molecular structure from X-ray experiment, the spin state of the Fe(2+) ion, its replacement by Zn(2+), or its removal are found to affect the T(DA) value by factors within 2.2. The calculated T(DA) values, together with experimentally estimated values of the driving force and the reorganization energy, give the ET rates in reasonable agreement with experiments.

Hepatic microsomal metabolism of indole to indoxyl, a precursor of indoxyl sulfate

PubMed Central

BANOGLU, Erden; JHA, Gautam G.; KING, Roberta S.

2008-01-01

SUMMARY The aim of our study was to determine which microsomal cytochrome P450 isozyme(s) were responsible for the microsomal oxidation of indole to indoxyl, an important intermediate in the formation of the uremic toxin indoxyl sulfate. Indole was incubated together with an NADPH-generating system and rat liver microsomes. Formation of indigo, an auto-oxidation product of indoxyl, was used to determine the indole-3-hydroxylation activity. Apparent Km and Vmax values of 0.85 mM and 1152 pmol min−1 mg−1 were calculated for the formation of indoxyl from indole using rat liver microsomes. The effects of various potential inducers and inhibitors on the metabolism of indole to indoxyl by rat liver microsomes were studied to elucidate the enzymes responsible for metabolism. Studies with general and isozyme-specific P450 inhibitors demonstrated that P450 enzymes and not FMO are responsible for the formation of indoxyl. In the induction studies, rate of indoxyl formation in the microsomes from untreated vs induced rats correlated nearly exactly with the CYP2E1 activity (4-nitrophenol 2-hydroxylation). These results suggest that CYP2E1 is the major isoform responsible for the rat microsomal oxidation of indole to indoxyl. PMID:11808865

Temperature dependence of phonons in photosynthesis proteins

NASA Astrophysics Data System (ADS)

Xu, Mengyang; Myles, Dean; Blankenship, Robert; Markelz, Andrea

Protein long range vibrations are essential to biological function. For many proteins, these vibrations steer functional conformational changes. For photoharvesting proteins, the structural vibrations play an additional critical role in energy transfer to the reaction center by both phonon assisted energy transfer and energy dissipation. The characterization of these vibrations to understand how they are optimized to balance photoharvesting and photoprotection is challenging. To date this characterization has mainly relied on fluorescence line narrowing measurements at cryogenic temperatures. However, protein dynamics has a strong temperature dependence, with an apparent turn on in anharmonicity between 180-220 K. If this transition affects intramolecular vibrations, the low temperature measurements will not represent the phonon spectrum at biological temperatures. Here we use the new technique of anisotropic terahertz microscopy (ATM) to measure the intramolecular vibrations of FMO complex. ATM is uniquely capable of isolating protein vibrations from isotropic background. We find resonances both red and blue shift with temperature above the dynamical transition. The results indicate that the characterization of vibrations must be performed at biologically relevant temperatures to properly understand the energy overlap with the excitation energy transfer. This work was supported by NSF:DBI 1556359, BioXFEL seed Grant funding from NSF:DBI 1231306, DOE: DE-SC0016317, and the Bruce Holm University at Buffalo Research Foundation Grant.

Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes

NASA Astrophysics Data System (ADS)

Moradi, Morteza; Nouraliei, Milad; Moradi, Reza

2017-03-01

Phenylpropanolamine (PPA) is a popular drug of abuse and its detection is of great importance for police and drug communities. Herein, we investigated the electronic sensitivity and reactivity of pristine, Al and Si doped C60 fullerenes to the PPA drug, using density functional theory calculations. Two adsorption mechanisms were predicted for PPA on the pristine C60 including cycloaddition and adsorption via -NH2 group. It was found that the pristine C60 has a good sensitivity to this drug but suffers from a weak interaction (adsorption energy -0.1 kcal/mol) because of structural deformation and aromaticity break. The PPA is adsorbed on the Al or Si doped C60 from its -OH or -NH2 groups. The Al-doping significantly improves the reactivity of C60 but decreases its electronic sensitivity. Unlike the Al-doping, the Si-doping increases both the reactivity and electronic sensitivity to the PPA drug. At the presence of PPA drug, the conductivity of the Si-doped C60 considerably increases due to the HOMO-LUMO gap reduction by about 30.3%. Different analyses were used to obtain the results including nucleus independent chemical shift (NICS), density of states (DOS), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), etc.

Effects of selenite and selenate application on distribution and transformation of selenium fractions in soil and its bioavailability for wheat (Triticum aestivum L.).

PubMed

Ali, Fayaz; Peng, Qin; Wang, Dan; Cui, Zewei; Huang, Jie; Fu, Dongdong; Liang, Dongli

2017-03-01

This study investigated the effect of selenate and selenite application on the distribution, transformation of selenium (Se) fractions in soil, as well as the accumulation and availability of Se in each part of wheat plants. A pot experiment was conducted using different concentrations of exogenous selenite or selenate (0.5, 1, 2.5, 5, and 10 mg Se kg -1 soil). Sequential extraction was used to determine the Se fractions in soil, and different models were used to study the behavior of Se in soil and its availability to wheat. Results showed that the distribution and availability of Se in soil and its accumulation in wheat affected both by Se concentrations and forms of exogenous Se. In selenite-treated soil, the proportion of exchangeable and carbonate-bound Se (EXC-Se) (21-42%) fraction increased compared to that in control (12%), while organic matter-bound Se (OM-Se) (23-33%) and Fe-Mn oxide-bound Se (FMO-Se) (11-15%) fractions decreased compare with those in control (37 and 32%, respectively). In selenate-treated soil, soluble-Se (SOL-Se) fraction (30-54%) increased and the OM-Se (9.8-20%) and FMO-Se (4.7-14.2%) fractions decreased compared with those in control. Residual Se (RES-Se) fraction was increased for selenite (7.4-13.4%) and selenate (12-20%) treatments compared with that in control (6.5%). In comparison with control, the available Se (SOL-Se + EXC-Se) fraction increased for both selenite (32-47%) or selenate (54-72%) treatments. Moreover, at the same rate of Se application, Se availability was higher in wheat grown in selenate-treated soils than that in selenite-treated soils. The redistribution index (U ts ) of Se increased from 1 (in control) to 1.2-1.9 and 1.5-2 for selenite and selenate treatments, respectively; additionally, the mobility factor (MF) in selenate-treated soil was 40-90% higher than that in selenite-treated soil. Furthermore, relative bonding intensity (I R ) for both selenite (0.38-0.45) and selenate treatment (0.33-0.41) decreased compared with that in control (0.55). These differences indicated that selenite and selenate varied in terms of fixation capacities in soil, in transformation and distribution of Se in soil fractions, and in their availability to plants. The results of Michaelis-Menten equation demonstrated the high affinity of leaf to selenate, and the high affinity of roots and grains to selenite. Selenate was dominant in nearly all parts of wheat plants and in each application level. However, the affinity of selenite to wheat grains suggests that selenite is a useful Se fertilizer that must be considered in biofortification programs. In-depth studies at the pot and field scales by using different wheat varieties and application methods of Se in different ecological zones must be conducted to elucidate the mechanism and biochemical properties of Se in soil-plant system and ultimately produce Se-rich staple foods.

Identification of Patients with Recurrent Glioblastoma Who May Benefit from Combined Bevacizumab and CCNU Therapy: A Report from the BELOB Trial.

PubMed

Erdem-Eraslan, Lale; van den Bent, Martin J; Hoogstrate, Youri; Naz-Khan, Hina; Stubbs, Andrew; van der Spek, Peter; Böttcher, René; Gao, Ya; de Wit, Maurice; Taal, Walter; Oosterkamp, Hendrika M; Walenkamp, Annemiek; Beerepoot, Laurens V; Hanse, Monique C J; Buter, Jan; Honkoop, Aafke H; van der Holt, Bronno; Vernhout, René M; Sillevis Smitt, Peter A E; Kros, Johan M; French, Pim J

2016-02-01

The results from the randomized phase II BELOB trial provided evidence for a potential benefit of bevacizumab (beva), a humanized monoclonal antibody against circulating VEGF-A, when added to CCNU chemotherapy in patients with recurrent glioblastoma (GBM). In this study, we performed gene expression profiling (DASL and RNA-seq) of formalin-fixed, paraffin-embedded tumor material from participants of the BELOB trial to identify patients with recurrent GBM who benefitted most from beva+CCNU treatment. We demonstrate that tumors assigned to the IGS-18 or "classical" subtype and treated with beva+CCNU showed a significant benefit in progression-free survival and a trend toward benefit in overall survival, whereas other subtypes did not exhibit such benefit. In particular, expression of FMO4 and OSBPL3 was associated with treatment response. Importantly, the improved outcome in the beva+CCNU treatment arm was not explained by an uneven distribution of prognostically favorable subtypes as all molecular glioma subtypes were evenly distributed along the different study arms. The RNA-seq analysis also highlighted genetic alterations, including mutations, gene fusions, and copy number changes, within this well-defined cohort of tumors that may serve as useful predictive or prognostic biomarkers of patient outcome. Further validation of the identified molecular markers may enable the future stratification of recurrent GBM patients into appropriate treatment regimens. ©2016 American Association for Cancer Research.

Pharmacokinetics and metabolism of the novel muscarinic receptor agonist SNI-2011 in rats and dogs.

PubMed

Washio, Takuo; Kohsaka, Kazuhiro; Arisawa, Hirohiko; Masunaga, Hiroaki

2003-01-01

In this study, the pharmacokinetics of SNI-2011 ((+/-)-cis-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]monohydrochloride hemihydrate, cevimeline, CAS 153504-70-2), a novel muscarinic acetylcholine receptor agonist developed for the treatment of Sjögren's syndrome, in rats and dogs were determined following intravenous or oral administration using liquid chromatography/mass spectrometry (LC/MS). The in vitro metabolism of SNI-2011 was also evaluated with rat and dog liver microsomes. After oral administration, plasma concentrations of SNI-2011 reached to Cmax within 1 h in both species, suggesting that SNI-2011 was quickly absorbed, and then decreased with a t1/2 of 0.4-1.1 h. The bioavailability was approximately 50% and 30% in rats and dogs, respectively. Major metabolites in plasma were both S- and N-oxidized metabolites in rats and only N-oxidized metabolite in dogs, indicating that a large species difference was observed in the metabolism of SNI-2011. Sex difference was also observed in the pharmacokinetics of SNI-2011 in rats, but not in dogs. In the in vitro study, chemical inhibition and pH-dependent studies revealed that the sulf-oxidation and N-oxidation of SNI-2011 were mediated by cytochrome P450 (CYP) and flavin-containing monooxygenase (FMO), respectively, in both species. In addition, CYP2D and CYP3A were mainly responsible for the sulfoxidation in rat liver microsomes.

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium.

PubMed

Dau, Phuong D; Vasiliu, Monica; Peterson, Kirk A; Dixon, David A; Gibson, John K

2017-12-06

Actinyl chemistry is extended beyond Cm to BkO 2 + and CfO 2 + through transfer of an O atom from NO 2 to BkO + or CfO + , establishing a surprisingly high lower limit of 73 kcal mol -1 for the dissociation energies, D[O-(BkO + )] and D[O-(CfO + )]. CCSD(T) computations are in accord with the observed reactions, and characterize the newly observed dioxide ions as linear pentavalent actinyls; these being the first Bk and Cf species with oxidation states above IV. Computations of actinide dioxide cations AnO 2 + for An=Pa to Lr reveal an unexpected minimum for D[O-(CmO + )]. For CmO 2 + , and AnO 2 + beyond EsO 2 + , the most stable structure has side-on bonded η 2 -(O 2 ), as An III peroxides for An=Cm and Lr, and as An II superoxides for An=Fm, Md, and No. It is predicted that the most stable structure of EsO 2 + is linear [O=Es V =O] + , einsteinyl, and that FmO 2 + and MdO 2 + , like CmO 2 + , also have actinyl(V) structures as local energy minima. The results expand actinide oxidation state chemistry, the realm of the distinctive actinyl moiety, and the non-periodic character towards the end of the periodic table. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

A retrospective audit of the extent and nature of domestic violence cases identified over a three year period in the two district command units of the police service of Northern Ireland.

PubMed

Stevenson, T R; Goodall, E A; Moore, C B T

2008-10-01

The work load of forensic medical officers (FMOs) who provide medical cover for the Coleraine and Limavady district command units (DCU) of the police service of Northern Ireland (PSNI) in dealing with domestic violence was investigated over a three year period from 1st April 2003 to 31st March 2006. A total of 128 cases involving domestic violence were identified during this three year period. There was a significant increase from 4% (32/791) in the first year to 6.6% (56/851, p<0.01) in the number of cases of identified domestic violence in the second year which dropped to 4.2% (40/956) in the third year. Victims were identified in 38% of these domestic violence cases with 62% being identified as assailants. It was noted that there was a significant difference in the proportion of male assailants (96.2%) from female assailants (3.8%). Fifty-four percent of victims were noted to have injuries in accordance with the more serious injury categories of assault of actual bodily harm (AOABH) and grievous bodily harm (GBH). Domestic incidents occurred at the home in 91% of cases, with the FMO being the primary contact in 97% of cases. Alcohol was implicated in 56% of all domestic violence cases recorded.

Impact of undamped and damped intramolecular vibrations on the efficiency of photosynthetic exciton energy transfer

NASA Astrophysics Data System (ADS)

Juhász, Imre Benedek; Csurgay, Árpád I.

2018-04-01

In recent years, the role of molecular vibrations in exciton energy transfer taking place during the first stage of photosynthesis attracted increasing interest. Here, we present a model formulated as a Lindblad-type master equation that enables us to investigate the impact of undamped and especially damped intramolecular vibrational modes on the exciton energy transfer, particularly its efficiency. Our simulations confirm the already reported effects that the presence of an intramolecular vibrational mode can compensate the energy detuning of electronic states, thus promoting the energy transfer; and, moreover, that the damping of such a vibrational mode (in other words, vibrational relaxation) can further enhance the efficiency of the process by generating directionality in the energy flow. As a novel result, we show that this enhancement surpasses the one caused by pure dephasing, and we present its dependence on various system parameters (time constants of the environment-induced relaxation and excitation processes, detuning of the electronic energy levels, frequency of the intramolecular vibrational modes, Huang-Rhys factors, temperature) in dimer model systems. We demonstrate that vibrational-relaxation-enhanced exciton energy transfer (VREEET) is robust against the change of these characteristics of the system and occurs in wide ranges of the investigated parameters. With simulations performed on a heptamer model inspired by the Fenna-Matthews-Olson (FMO) complex, we show that this mechanism can be even more significant in larger systems at T = 300 K. Our results suggests that VREEET might be prevalent in light-harvesting complexes.

Nrf2-Mediated Antioxidant Defense and Peroxiredoxin 6 Are Linked to Biosynthesis of Palmitic Acid Ester of 9-Hydroxystearic Acid.

PubMed

Kuda, Ondrej; Brezinova, Marie; Silhavy, Jan; Landa, Vladimir; Zidek, Vaclav; Dodia, Chandra; Kreuchwig, Franziska; Vrbacky, Marek; Balas, Laurence; Durand, Thierry; Hübner, Norbert; Fisher, Aron B; Kopecky, Jan; Pravenec, Michal

2018-06-01

Fatty acid esters of hydroxy fatty acids (FAHFAs) are lipid mediators with promising antidiabetic and anti-inflammatory properties that are formed in white adipose tissue (WAT) via de novo lipogenesis, but their biosynthetic enzymes are unknown. Using a combination of lipidomics in WAT, quantitative trait locus mapping, and correlation analyses in rat BXH/HXB recombinant inbred strains, as well as response to oxidative stress in murine models, we elucidated the potential pathway of biosynthesis of several FAHFAs. Comprehensive analysis of WAT samples identified ∼160 regioisomers, documenting the complexity of this lipid class. The linkage analysis highlighted several members of the nuclear factor, erythroid 2 like 2 ( Nrf2 )-mediated antioxidant defense system ( Prdx6, Mgst1, Mgst3 ), lipid-handling proteins ( Cd36, Scd6, Acnat1, Acnat2, Baat ), and the family of flavin containing monooxygenases ( Fmo ) as the positional candidate genes. Transgenic expression of Nrf2 and deletion of Prdx6 genes resulted in reduction of palmitic acid ester of 9-hydroxystearic acid (9-PAHSA) and 11-PAHSA levels, while oxidative stress induced by an inhibitor of glutathione synthesis increased PAHSA levels nonspecifically. Our results indicate that the synthesis of FAHFAs via carbohydrate-responsive element-binding protein-driven de novo lipogenesis depends on the adaptive antioxidant system and suggest that FAHFAs may link activity of this system with insulin sensitivity in peripheral tissues. © 2018 by the American Diabetes Association.

Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine

NASA Astrophysics Data System (ADS)

İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir

2013-02-01

The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C33H25N5), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO 1H and 13C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures.

Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations

NASA Astrophysics Data System (ADS)

Karthikeyan, N.; Joseph Prince, J.; Ramalingam, S.; Periandy, S.

2015-05-01

In the present research work, the FT-IR, FT-Raman and 13C and 1H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, 13C NMR and 1H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

Biotransformation and bioactivation reactions - 2015 literature highlights.

PubMed

Baillie, Thomas A; Dalvie, Deepak; Rietjens, Ivonne M C M; Cyrus Khojasteh, S

2016-05-01

Since 1972, Drug Metabolism Reviews has been recognized as one of the principal resources for researchers in pharmacological, pharmaceutical and toxicological fields to keep abreast of advances in drug metabolism science in academia and the pharmaceutical industry. With a distinguished list of authors and editors, the journal covers topics ranging from relatively mature fields, such as cytochrome P450 enzymes, to a variety of emerging fields. We hope to continue this tradition with the current compendium of mini-reviews that highlight novel biotransformation processes that were published during the past year. Each review begins with a summary of the article followed by our comments on novel aspects of the research and their biological implications. This collection of highlights is not intended to be exhaustive, but rather to be illustrative of recent research that provides new insights or approaches that advance the field of drug metabolism. Abbreviations NAPQI N-acetyl-p-benzoquinoneimine ALDH aldehyde dehydrogenase AO aldehyde oxidase AKR aldo-keto reductase CES carboxylesterase CSB cystathionine β-synthase CSE cystathionine γ-lyase P450 cytochrome P450 DHPO 2,3-dihydropyridin-4-one ESI electrospray FMO flavin monooxygenase GSH glutathione GSSG glutathione disulfide ICPMS inductively coupled plasma mass spectrometry i.p. intraperitoneal MDR multidrug-resistant NNAL 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol NNK 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone oaTOF orthogonal acceleration time-of-flight PBK physiologically based kinetic PCP pentachlorophenol SDR short-chain dehydrogenase/reductase SULT sulfotransferase TB tuberculosis.

Expanding the genetic heterogeneity of intellectual disability.

PubMed

Anazi, Shams; Maddirevula, Sateesh; Salpietro, Vincenzo; Asi, Yasmine T; Alsahli, Saud; Alhashem, Amal; Shamseldin, Hanan E; AlZahrani, Fatema; Patel, Nisha; Ibrahim, Niema; Abdulwahab, Firdous M; Hashem, Mais; Alhashmi, Nadia; Al Murshedi, Fathiya; Al Kindy, Adila; Alshaer, Ahmad; Rumayyan, Ahmed; Al Tala, Saeed; Kurdi, Wesam; Alsaman, Abdulaziz; Alasmari, Ali; Banu, Selina; Sultan, Tipu; Saleh, Mohammed M; Alkuraya, Hisham; Salih, Mustafa A; Aldhalaan, Hesham; Ben-Omran, Tawfeg; Al Musafri, Fatima; Ali, Rehab; Suleiman, Jehan; Tabarki, Brahim; El-Hattab, Ayman W; Bupp, Caleb; Alfadhel, Majid; Al Tassan, Nada; Monies, Dorota; Arold, Stefan T; Abouelhoda, Mohamed; Lashley, Tammaryn; Houlden, Henry; Faqeih, Eissa; Alkuraya, Fowzan S

2017-11-01

Intellectual disability (ID) is a common morbid condition with a wide range of etiologies. The list of monogenic forms of ID has increased rapidly in recent years thanks to the implementation of genomic sequencing techniques. In this study, we describe the phenotypic and genetic findings of 68 families (105 patients) all with novel ID-related variants. In addition to established ID genes, including ones for which we describe unusual mutational mechanism, some of these variants represent the first confirmatory disease-gene links following previous reports (TRAK1, GTF3C3, SPTBN4 and NKX6-2), some of which were based on single families. Furthermore, we describe novel variants in 14 genes that we propose as novel candidates (ANKHD1, ASTN2, ATP13A1, FMO4, MADD, MFSD11, NCKAP1, NFASC, PCDHGA10, PPP1R21, SLC12A2, SLK, STK32C and ZFAT). We highlight MADD and PCDHGA10 as particularly compelling candidates in which we identified biallelic likely deleterious variants in two independent ID families each. We also highlight NCKAP1 as another compelling candidate in a large family with autosomal dominant mild intellectual disability that fully segregates with a heterozygous truncating variant. The candidacy of NCKAP1 is further supported by its biological function, and our demonstration of relevant expression in human brain. Our study expands the locus and allelic heterogeneity of ID and demonstrates the power of positional mapping to reveal unusual mutational mechanisms.

How pH Modulates the Reactivity and Selectivity of a Siderophore-Associated Flavin Monooxygenase

PubMed Central

2015-01-01

Flavin-containing monooxygenases (FMOs) catalyze the oxygenation of diverse organic molecules using O2, NADPH, and the flavin adenine dinucleotide (FAD) cofactor. The fungal FMO SidA initiates peptidic siderophore biosynthesis via the highly selective hydroxylation of l-ornithine, while the related amino acid l-lysine is a potent effector of reaction uncoupling to generate H2O2. We hypothesized that protonation states could critically influence both substrate-selective hydroxylation and H2O2 release, and therefore undertook a study of SidA’s pH-dependent reaction kinetics. Consistent with other FMOs that stabilize a C4a-OO(H) intermediate, SidA’s reductive half reaction is pH independent. The rate constant for the formation of the reactive C4a-OO(H) intermediate from reduced SidA and O2 is likewise independent of pH. However, the rate constants for C4a-OO(H) reactions, either to eliminate H2O2 or to hydroxylate l-Orn, were strongly pH-dependent and influenced by the nature of the bound amino acid. Solvent kinetic isotope effects of 6.6 ± 0.3 and 1.9 ± 0.2 were measured for the C4a-OOH/H2O2 conversion in the presence and absence of l-Lys, respectively. A model is proposed in which l-Lys accelerates H2O2 release via an acid–base mechanism and where side-chain position determines whether H2O2 or the hydroxylation product is observed. PMID:24490904

Toxicity of the main electronic cigarette components, propylene glycol, glycerin, and nicotine, in Sprague-Dawley rats in a 90-day OECD inhalation study complemented by molecular endpoints.

PubMed

Phillips, Blaine; Titz, Bjoern; Kogel, Ulrike; Sharma, Danilal; Leroy, Patrice; Xiang, Yang; Vuillaume, Grégory; Lebrun, Stefan; Sciuscio, Davide; Ho, Jenny; Nury, Catherine; Guedj, Emmanuel; Elamin, Ashraf; Esposito, Marco; Krishnan, Subash; Schlage, Walter K; Veljkovic, Emilija; Ivanov, Nikolai V; Martin, Florian; Peitsch, Manuel C; Hoeng, Julia; Vanscheeuwijck, Patrick

2017-11-01

While the toxicity of the main constituents of electronic cigarette (ECIG) liquids, nicotine, propylene glycol (PG), and vegetable glycerin (VG), has been assessed individually in separate studies, limited data on the inhalation toxicity of them is available when in mixtures. In this 90-day subchronic inhalation study, Sprague-Dawley rats were nose-only exposed to filtered air, nebulized vehicle (saline), or three concentrations of PG/VG mixtures, with and without nicotine. Standard toxicological endpoints were complemented by molecular analyses using transcriptomics, proteomics, and lipidomics. Compared with vehicle exposure, the PG/VG aerosols showed only very limited biological effects with no signs of toxicity. Addition of nicotine to the PG/VG aerosols resulted in effects in line with nicotine effects observed in previous studies, including up-regulation of xenobiotic enzymes (Cyp1a1/Fmo3) in the lung and metabolic effects, such as reduced serum lipid concentrations and expression changes of hepatic metabolic enzymes. No toxicologically relevant effects of PG/VG aerosols (up to 1.520  mg PG/L + 1.890 mg VG/L) were observed, and no adverse effects for PG/VG/nicotine were observed up to 438/544/6.6 mg/kg/day. This study demonstrates how complementary systems toxicology analyses can reveal, even in the absence of observable adverse effects, subtoxic and adaptive responses to pharmacologically active compounds such as nicotine. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

Genetic Variation in Choline-Metabolizing Enzymes Alters Choline Metabolism in Young Women Consuming Choline Intakes Meeting Current Recommendations

PubMed Central

Ganz, Ariel B.; Cohen, Vanessa V.; Swersky, Camille C.; Stover, Julie; Vitiello, Gerardo A.; Lovesky, Jessica; Chuang, Jasmine C.; Shields, Kelsey; Fomin, Vladislav G.; Lopez, Yusnier S.; Mohan, Sanjay; Ganti, Anita; Carrier, Bradley; Malysheva, Olga V.; Caudill, Marie A.

2017-01-01

Single nucleotide polymorphisms (SNPs) in choline metabolizing genes are associated with disease risk and greater susceptibility to organ dysfunction under conditions of dietary choline restriction. However, the underlying metabolic signatures of these variants are not well characterized and it is unknown whether genotypic differences persist at recommended choline intakes. Thus, we sought to determine if common genetic risk factors alter choline dynamics in pregnant, lactating, and non-pregnant women consuming choline intakes meeting and exceeding current recommendations. Women (n = 75) consumed 480 or 930 mg choline/day (22% as a metabolic tracer, choline-d9) for 10–12 weeks in a controlled feeding study. Genotyping was performed for eight variant SNPs and genetic differences in metabolic flux and partitioning of plasma choline metabolites were evaluated using stable isotope methodology. CHKA rs10791957, CHDH rs9001, CHDH rs12676, PEMT rs4646343, PEMT rs7946, FMO3 rs2266782, SLC44A1 rs7873937, and SLC44A1 rs3199966 altered the use of choline as a methyl donor; CHDH rs9001 and BHMT rs3733890 altered the partitioning of dietary choline between betaine and phosphatidylcholine synthesis via the cytidine diphosphate (CDP)-choline pathway; and CHKA rs10791957, CHDH rs12676, PEMT rs4646343, PEMT rs7946 and SLC44A1 rs7873937 altered the distribution of dietary choline between the CDP-choline and phosphatidylethanolamine N-methyltransferase (PEMT) denovo pathway. Such metabolic differences may contribute to disease pathogenesis and prognosis over the long-term. PMID:28134761

Genetic Variation in Choline-Metabolizing Enzymes Alters Choline Metabolism in Young Women Consuming Choline Intakes Meeting Current Recommendations.

PubMed

Ganz, Ariel B; Cohen, Vanessa V; Swersky, Camille C; Stover, Julie; Vitiello, Gerardo A; Lovesky, Jessica; Chuang, Jasmine C; Shields, Kelsey; Fomin, Vladislav G; Lopez, Yusnier S; Mohan, Sanjay; Ganti, Anita; Carrier, Bradley; Malysheva, Olga V; Caudill, Marie A

2017-01-26

Single nucleotide polymorphisms (SNPs) in choline metabolizing genes are associated with disease risk and greater susceptibility to organ dysfunction under conditions of dietary choline restriction. However, the underlying metabolic signatures of these variants are not well characterized and it is unknown whether genotypic differences persist at recommended choline intakes. Thus, we sought to determine if common genetic risk factors alter choline dynamics in pregnant, lactating, and non-pregnant women consuming choline intakes meeting and exceeding current recommendations. Women ( n = 75) consumed 480 or 930 mg choline/day (22% as a metabolic tracer, choline-d9) for 10-12 weeks in a controlled feeding study. Genotyping was performed for eight variant SNPs and genetic differences in metabolic flux and partitioning of plasma choline metabolites were evaluated using stable isotope methodology. CHKA rs10791957, CHDH rs9001, CHDH rs12676, PEMT rs4646343, PEMT rs7946, FMO3 rs2266782, SLC44A1 rs7873937, and SLC44A1 rs3199966 altered the use of choline as a methyl donor; CHDH rs9001 and BHMT rs3733890 altered the partitioning of dietary choline between betaine and phosphatidylcholine synthesis via the cytidine diphosphate (CDP)-choline pathway; and CHKA rs10791957, CHDH rs12676, PEMT rs4646343, PEMT rs7946 and SLC44A1 rs7873937 altered the distribution of dietary choline between the CDP-choline and phosphatidylethanolamine N -methyltransferase (PEMT) denovo pathway. Such metabolic differences may contribute to disease pathogenesis and prognosis over the long-term.

Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations.

PubMed

Karthikeyan, N; Joseph Prince, J; Ramalingam, S; Periandy, S

2015-05-15

In the present research work, the FT-IR, FT-Raman and (13)C and (1)H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, (13)C NMR and (1)H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

Molecular vibrational investigation [FT-IR, FT-Raman, UV-Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations.

PubMed

Anand, S; Sundararajan, R S; Ramachandraraja, C; Ramalingam, S; Durga, R

2015-03-05

In the present research work, the FT-IR, FT-Raman spectra of the Bis(thiourea) Nickel chloride (BTNC) were recorded and analyzed. The observed fundamental frequencies in finger print and functional group regions were assigned according to their uniqueness region. The computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The present organo-metallic compound was made up of covalent and coordination covalent bonds. The modified vibrational pattern of the complex molecule associated with ligand group was analyzed. Furthermore, the (13)C NMR and (1)H NMR spectral data were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP/6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A investigation on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.

Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine.

PubMed

İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir

2013-02-15

The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C(33)H(25)N(5)), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO (1)H and (13)C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. Copyright © 2012 Elsevier B.V. All rights reserved.

Human cell toxicogenomic analysis of bromoacetic acid: a regulated drinking water disinfection by-product.

PubMed

Muellner, Mark G; Attene-Ramos, Matias S; Hudson, Matthew E; Wagner, Elizabeth D; Plewa, Michael J

2010-04-01

The disinfection of drinking water is a major achievement in protecting the public health. However, current disinfection methods also generate disinfection by-products (DBPs). Many DBPs are cytotoxic, genotoxic, teratogenic, and carcinogenic and represent an important class of environmentally hazardous chemicals that may carry long-term human health implications. The objective of this research was to integrate in vitro toxicology with focused toxicogenomic analysis of the regulated DBP, bromoacetic acid (BAA) and to evaluate modulation of gene expression involved in DNA damage/repair and toxic responses, with nontransformed human cells. We generated transcriptome profiles for 168 genes with 30 min and 4 hr exposure times that did not induce acute cytotoxicity. Using qRT-PCR gene arrays, the levels of 25 transcripts were modulated to a statistically significant degree in response to a 30 min treatment with BAA (16 transcripts upregulated and nine downregulated). The largest changes were observed for RAD9A and BRCA1. The majority of the altered transcript profiles are genes involved in DNA repair, especially the repair of double strand DNA breaks, and in cell cycle regulation. With 4 hr of treatment the expression of 28 genes was modulated (12 upregulated and 16 downregulated); the largest fold changes were in HMOX1 and FMO1. This work represents the first nontransformed human cell toxicogenomic study with a regulated drinking water disinfection by-product. These data implicate double strand DNA breaks as a feature of BAA exposure. Future toxicogenomic studies of DBPs will further strengthen our limited knowledge in this growing area of drinking water research. Copyright 2009 Wiley-Liss, Inc.

Sulfur K-edge X-ray absorption spectroscopy and density functional theory calculations on monooxo Mo(IV) and bisoxo Mo(VI) bis-dithiolenes: insights into the mechanism of oxo transfer in sulfite oxidase and its relation to the mechanism of DMSO reductase.

PubMed

Ha, Yang; Tenderholt, Adam L; Holm, Richard H; Hedman, Britt; Hodgson, Keith O; Solomon, Edward I

2014-06-25

Sulfur K-edge X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations have been used to determine the electronic structures of two complexes [Mo(IV)O(bdt)2](2-) and [Mo(VI)O2(bdt)2](2-) (bdt = benzene-1,2-dithiolate(2-)) that relate to the reduced and oxidized forms of sulfite oxidase (SO). These are compared with those of previously studied dimethyl sulfoxide reductase (DMSOr) models. DFT calculations supported by the data are extended to evaluate the reaction coordinate for oxo transfer to a phosphite ester substrate. Three possible transition states are found with the one at lowest energy, stabilized by a P-S interaction, in good agreement with experimental kinetics data. Comparison of both oxo transfer reactions shows that in DMSOr, where the oxo is transferred from the substrate to the metal ion, the oxo transfer induces electron transfer, while in SO, where the oxo transfer is from the metal site to the substrate, the electron transfer initiates oxo transfer. This difference in reactivity is related to the difference in frontier molecular orbitals (FMO) of the metal-oxo and substrate-oxo bonds. Finally, these experimentally related calculations are extended to oxo transfer by sulfite oxidase. The presence of only one dithiolene at the enzyme active site selectively activates the equatorial oxo for transfer, and allows facile structural reorganization during turnover.

Escherichia coli Overexpressing a Baeyer-Villiger Monooxygenase from Acinetobacter radioresistens Becomes Resistant to Imipenem

PubMed Central

Minerdi, Daniela; Zgrablic, Ivan; Castrignanò, Silvia; Catucci, Gianluca; Medana, Claudio; Terlizzi, Maria Elena; Gribaudo, Giorgio; Gilardi, Gianfranco

2015-01-01

Antimicrobial resistance is a global issue currently resulting in the deaths of hundreds of thousands of people a year worldwide. Data present in the literature illustrate the emergence of many bacterial species that display resistance to known antibiotics; Acinetobacter spp. are a good example of this. We report here that Acinetobacter radioresistens has a Baeyer-Villiger monooxygenase (Ar-BVMO) with 100% amino acid sequence identity to the ethionamide monooxygenase of multidrug-resistant (MDR) Acinetobacter baumannii. Both enzymes are only distantly phylogenetically related to other canonical bacterial BVMO proteins. Ar-BVMO not only is capable of oxidizing two anticancer drugs metabolized by human FMO3, danusertib and tozasertib, but also can oxidize other synthetic drugs, such as imipenem. The latter is a member of the carbapenems, a clinically important antibiotic family used in the treatment of MDR bacterial infections. Susceptibility tests performed by the Kirby-Bauer disk diffusion method demonstrate that imipenem-sensitive Escherichia coli BL21 cells overexpressing Ar-BVMO become resistant to this antibiotic. An agar disk diffusion assay proved that when imipenem reacts with Ar-BVMO, it loses its antibiotic property. Moreover, an NADPH consumption assay with the purified Ar-BVMO demonstrates that this antibiotic is indeed a substrate, and its product is identified by liquid chromatography-mass spectrometry to be a Baeyer-Villiger (BV) oxidation product of the carbonyl moiety of the β-lactam ring. This is the first report of an antibiotic-inactivating BVMO enzyme that, while mediating its usual BV oxidation, also operates by an unprecedented mechanism of carbapenem resistance. PMID:26459905

Escherichia coli Overexpressing a Baeyer-Villiger Monooxygenase from Acinetobacter radioresistens Becomes Resistant to Imipenem.

PubMed

Minerdi, Daniela; Zgrablic, Ivan; Castrignanò, Silvia; Catucci, Gianluca; Medana, Claudio; Terlizzi, Maria Elena; Gribaudo, Giorgio; Gilardi, Gianfranco; Sadeghi, Sheila J

2016-01-01

Antimicrobial resistance is a global issue currently resulting in the deaths of hundreds of thousands of people a year worldwide. Data present in the literature illustrate the emergence of many bacterial species that display resistance to known antibiotics; Acinetobacter spp. are a good example of this. We report here that Acinetobacter radioresistens has a Baeyer-Villiger monooxygenase (Ar-BVMO) with 100% amino acid sequence identity to the ethionamide monooxygenase of multidrug-resistant (MDR) Acinetobacter baumannii. Both enzymes are only distantly phylogenetically related to other canonical bacterial BVMO proteins. Ar-BVMO not only is capable of oxidizing two anticancer drugs metabolized by human FMO3, danusertib and tozasertib, but also can oxidize other synthetic drugs, such as imipenem. The latter is a member of the carbapenems, a clinically important antibiotic family used in the treatment of MDR bacterial infections. Susceptibility tests performed by the Kirby-Bauer disk diffusion method demonstrate that imipenem-sensitive Escherichia coli BL21 cells overexpressing Ar-BVMO become resistant to this antibiotic. An agar disk diffusion assay proved that when imipenem reacts with Ar-BVMO, it loses its antibiotic property. Moreover, an NADPH consumption assay with the purified Ar-BVMO demonstrates that this antibiotic is indeed a substrate, and its product is identified by liquid chromatography-mass spectrometry to be a Baeyer-Villiger (BV) oxidation product of the carbonyl moiety of the β-lactam ring. This is the first report of an antibiotic-inactivating BVMO enzyme that, while mediating its usual BV oxidation, also operates by an unprecedented mechanism of carbapenem resistance. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.

PubMed

Saravanan, S; Balachandran, V

2015-03-05

The experimental and theoretical study on the structures and vibrations of 4-hexylacetophenone (abbreviated as 4HAP) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-400cm(-1) and 3500-100cm(-1) respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) method with 6-311++G(d,p) basis set. The most stable conformer of 4HAP is identified from the computational results. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMEF). The linear polarizability (α) and the first hyperpolarizability (βtot) values of the investigated molecule have been computed using B3LYP and LSDA with 6-311++G(d,p) basis set. Stability of the molecule arising from hyper conjugative interaction and charge transfer delocalization has been analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions are studied by density of energy states (DOSs). UV-Vis spectrum and effects of solvents have been discussed effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach. Fukui function and Mulliken analysis on atomic charges of the title compound have been calculated. Finally, electrophilic and nucleophilic descriptors of the title molecule have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Long-distance communication and signal amplification in systemic acquired resistance

PubMed Central

Shah, Jyoti; Zeier, Jürgen

2013-01-01

Systemic acquired resistance (SAR) is an inducible defense mechanism in plants that confers enhanced resistance against a variety of pathogens. SAR is activated in the uninfected systemic (distal) organs in response to a prior (primary) infection elsewhere in the plant. SAR is associated with the activation of salicylic acid (SA) signaling and the priming of defense responses for robust activation in response to subsequent infections. The activation of SAR requires communication by the primary infected tissues with the distal organs. The vasculature functions as a conduit for the translocation of factors that facilitate long-distance intra-plant communication. In recent years, several metabolites putatively involved in long-distance signaling have been identified. These include the methyl ester of SA (MeSA), the abietane diterpenoid dehydroabietinal (DA), the dicarboxylic acid azelaic acid (AzA), and a glycerol-3-phosphate (G3P)-dependent factor. Long-distance signaling by some of these metabolites also requires the lipid-transfer protein DIR1 (DEFECTIVE IN INDUCED RESISTANCE 1). The relative contribution of these factors in long-distance signaling is likely influenced by environmental conditions, for example light. In the systemic leaves, the AGD2-LIKE DEFENSE RESPONSE PROTEIN1 (ALD1)-dependent production of the lysine catabolite pipecolic acid (Pip), FLAVIN-DEPENDENT MONOOXYGENASE1 (FMO1) signaling, as well as SA synthesis and downstream signaling are required for the activation of SAR. This review summarizes the involvement and interaction between long-distance SAR signals and details the recently discovered role of Pip in defense amplification and priming that allows plants to acquire immunity at the systemic level. Recent advances in SA signaling and perception are also highlighted. PMID:23440336

Electronic [UV-Visible] and vibrational [FT-IR, FT-Raman] investigation and NMR-mass spectroscopic analysis of terephthalic acid using quantum Gaussian calculations.

PubMed

Karthikeyan, N; Prince, J Joseph; Ramalingam, S; Periandy, S

2015-03-15

In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were assigned according to their distinctiveness region. The hybrid computational calculations were carried out for calculating geometrical and vibrational parameters by DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The molecular mass spectral data related to base molecule and substitutional group of the compound was analyzed. The modification of the chemical property by the reaction mechanism of the injection of dicarboxylic group in the base molecule was investigated. The (13)C and (1)H NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by hybrid Gaussian calculation methods. The orbital energies of different levels of HOMO and LUMO were calculated and the molecular orbital lobe overlapping showed the inter charge transformation between the base molecule and ligand group. From the frontier molecular orbitals (FMO), the possibility of electrophilic and nucleophilic hit also analyzed. The NLO activity of the title compound related to Polarizability and hyperpolarizability were also discussed. The present molecule was fragmented with respect to atomic mass and the mass variation depends on the substitutions have also been studied. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.

An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

NASA Astrophysics Data System (ADS)

Uludağ, Nesimi; Serdaroğlu, Goncagül

2018-03-01

This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). 1H and 1C NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFT calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFT calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound.

CNV-association meta-analysis in 191,161 European adults reveals new loci associated with anthropometric traits.

PubMed

Macé, Aurélien; Tuke, Marcus A; Deelen, Patrick; Kristiansson, Kati; Mattsson, Hannele; Nõukas, Margit; Sapkota, Yadav; Schick, Ursula; Porcu, Eleonora; Rüeger, Sina; McDaid, Aaron F; Porteous, David; Winkler, Thomas W; Salvi, Erika; Shrine, Nick; Liu, Xueping; Ang, Wei Q; Zhang, Weihua; Feitosa, Mary F; Venturini, Cristina; van der Most, Peter J; Rosengren, Anders; Wood, Andrew R; Beaumont, Robin N; Jones, Samuel E; Ruth, Katherine S; Yaghootkar, Hanieh; Tyrrell, Jessica; Havulinna, Aki S; Boers, Harmen; Mägi, Reedik; Kriebel, Jennifer; Müller-Nurasyid, Martina; Perola, Markus; Nieminen, Markku; Lokki, Marja-Liisa; Kähönen, Mika; Viikari, Jorma S; Geller, Frank; Lahti, Jari; Palotie, Aarno; Koponen, Päivikki; Lundqvist, Annamari; Rissanen, Harri; Bottinger, Erwin P; Afaq, Saima; Wojczynski, Mary K; Lenzini, Petra; Nolte, Ilja M; Sparsø, Thomas; Schupf, Nicole; Christensen, Kaare; Perls, Thomas T; Newman, Anne B; Werge, Thomas; Snieder, Harold; Spector, Timothy D; Chambers, John C; Koskinen, Seppo; Melbye, Mads; Raitakari, Olli T; Lehtimäki, Terho; Tobin, Martin D; Wain, Louise V; Sinisalo, Juha; Peters, Annette; Meitinger, Thomas; Martin, Nicholas G; Wray, Naomi R; Montgomery, Grant W; Medland, Sarah E; Swertz, Morris A; Vartiainen, Erkki; Borodulin, Katja; Männistö, Satu; Murray, Anna; Bochud, Murielle; Jacquemont, Sébastien; Rivadeneira, Fernando; Hansen, Thomas F; Oldehinkel, Albertine J; Mangino, Massimo; Province, Michael A; Deloukas, Panos; Kooner, Jaspal S; Freathy, Rachel M; Pennell, Craig; Feenstra, Bjarke; Strachan, David P; Lettre, Guillaume; Hirschhorn, Joel; Cusi, Daniele; Heid, Iris M; Hayward, Caroline; Männik, Katrin; Beckmann, Jacques S; Loos, Ruth J F; Nyholt, Dale R; Metspalu, Andres; Eriksson, Johan G; Weedon, Michael N; Salomaa, Veikko; Franke, Lude; Reymond, Alexandre; Frayling, Timothy M; Kutalik, Zoltán

2017-09-29

There are few examples of robust associations between rare copy number variants (CNVs) and complex continuous human traits. Here we present a large-scale CNV association meta-analysis on anthropometric traits in up to 191,161 adult samples from 26 cohorts. The study reveals five CNV associations at 1q21.1, 3q29, 7q11.23, 11p14.2, and 18q21.32 and confirms two known loci at 16p11.2 and 22q11.21, implicating at least one anthropometric trait. The discovered CNVs are recurrent and rare (0.01-0.2%), with large effects on height (>2.4 cm), weight (>5 kg), and body mass index (BMI) (>3.5 kg/m 2 ). Burden analysis shows a 0.41 cm decrease in height, a 0.003 increase in waist-to-hip ratio and increase in BMI by 0.14 kg/m 2 for each Mb of total deletion burden (P = 2.5 × 10 -10 , 6.0 × 10 -5 , and 2.9 × 10 -3 ). Our study provides evidence that the same genes (e.g., MC4R, FIBIN, and FMO5) harbor both common and rare variants affecting body size and that anthropometric traits share genetic loci with developmental and psychiatric disorders.Individual SNPs have small effects on anthropometric traits, yet the impact of CNVs has remained largely unknown. Here, Kutalik and co-workers perform a large-scale genome-wide meta-analysis of structural variation and find rare CNVs associated with height, weight and BMI with large effect sizes.

Theoretical characterisation of highly efficient dye-sensitised solar cells

NASA Astrophysics Data System (ADS)

Shalabi, A. S.; El Mahdy, A. M.; Assem, M. M.; Taha, H. O.; Abdel Halim, W. S.

2014-01-01

Molecular electronic structure calculations, employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methodologies, have been carried out to improve the performance of the synthesised dye YD2-o-C8 which is characterised by 11.9%-12.7% efficiencies. We aimed to narrow the band gap of YD2-o-C8 to extend the light-harvesting region to near-infrared (NIR). This was done by incorporating Cd instead of Zn onto the porphyrin ring and elongating the length of π-conjugation by adding ethynylene link and anthracene unit, so that the performances of the suggested cells could be expected to exceed the 11.9%-12.7% efficiencies with TiO2, ZnO2, and WO3 oxide electrodes. The effects of modifying the central metal and elongating the length of π-conjugation on cell performance are confirmed in terms of frontier molecular orbital (FMO) energy gaps, density of states (DOS), molecular electrostatic potentials (MEPs), non-linear optical (NLO) properties, ultraviolet-visible (UV-vis) electronic absorption, and 1H nuclear magnetic resonance chemical shifts. Increasing the length of π-conjugation of the D-π-A dyes leads to increasing the DOS near Fermi levels, more active NLO performance, strong response to the external electric field, delocalisation of the negative charges near the anchoring groups, deep electron injection, suppressing macrocycle aggregation, active dye regeneration, and inhibited dye recombination. The calculated band gap/eV of the present DMP-Zn is correlated with the experimental (E1/2(oxidation)-E1/2(reduction)/V) potentials of the identical YD2-o-C8. A co-sensitiser is suggested for NIR sensitisation (550-950 nm) to increase the power-to-conversion efficiency beyond 14%.

Sodium molybdate prevents hypertension and vascular prostanoid imbalance in fructose-overloaded rats.

PubMed

Peredo, H A; Andrade, V; Donoso, A S; Lee, H J; Puyó, A M

2013-10-01

(1) Fructose (F) overload produces elevated blood pressure (BP), hyperglycaemia, hypertriglyceridemia and insulin resistance, resembling human metabolic syndrome. Previously, we found altered vascular prostanoid (PR) production in this model. (2) Sodium molybdate (Mo), as well as sodium tungstate, causes insulin-like effects and normalizes plasma glucose levels in streptozotocin-treated diabetic rats. We studied the effects of Mo on BP, metabolic parameters and release of PR from the mesenteric vascular bed (MVB) in F-overloaded rats. (3) Four groups of male Sprague-Dawley rats were analysed: Control, tap water to drink; F, F solution 10% W/V to drink; CMo, Mo 100 mg kg day(-1) and FMo, both treatments. After 9 weeks, the animals were killed and MVBs removed and the released PRs measured. (4) F increased BP, glycemia, triglyceridemia and insulinemia. Mo treatment prevented the increases in BP and glycemia, but did not modify triglyceridemia or insulinemia. In addition, Mo decreased BP in controls. (5) Prostaglandins (PG) F2 alpha and E2, PG 6-ketoF1 alpha and thromboxane (TX) B2 , as well as inactive metabolites of prostacyclin (PGI2 ) and TXA2 were detected. F decreased the production of vasodilator PRs PGI2 and PGE2 in MVB. Mo prevented these alterations and increased PGE2 in controls. Vasoconstrict or PRs PGF2 alpha and TXA2 release was not modified. (6) Mo treatment, beyond its known lowering effect on glycemia, prevents the reduction in the vascular release of vasodilator PR observed in this model. This could be one of the mechanisms by which Mo avoids the increase in BP caused by F overload in the rat. © 2013 John Wiley & Sons Ltd.

RNA-sequencing quantification of hepatic ontogeny of phase-I enzymes in mice.

PubMed

Peng, Lai; Cui, Julia Y; Yoo, Byunggil; Gunewardena, Sumedha S; Lu, Hong; Klaassen, Curtis D; Zhong, Xiao-Bo

2013-12-01

Phase-I drug metabolizing enzymes catalyze reactions of hydrolysis, reduction, and oxidation of drugs and play a critical role in drug metabolism. However, the functions of most phase-I enzymes are not mature at birth, which markedly affects drug metabolism in newborns. Therefore, characterization of the expression profiles of phase-I enzymes and the underlying regulatory mechanisms during liver maturation is needed for better estimation of using drugs in pediatric patients. The mouse is an animal model widely used for studying the mechanisms in the regulation of developmental expression of phase-I genes. Therefore, we applied RNA sequencing to provide a "true quantification" of the mRNA expression of phase-I genes in the mouse liver during development. Liver samples of male C57BL/6 mice at 12 different ages from prenatal to adulthood were used for defining the ontogenic mRNA profiles of phase-I families, including hydrolysis: carboxylesterase (Ces), paraoxonase (Pon), and epoxide hydrolase (Ephx); reduction: aldo-keto reductase (Akr), quinone oxidoreductase (Nqo), and dihydropyrimidine dehydrogenase (Dpyd); and oxidation: alcohol dehydrogenase (Adh), aldehyde dehydrogenase (Aldh), flavin monooxygenases (Fmo), molybdenum hydroxylase (Aox and Xdh), cytochrome P450 (P450), and cytochrome P450 oxidoreductase (Por). Two rapidly increasing stages of total phase-I gene expression after birth reflect functional transition of the liver during development. Diverse expression patterns were identified, and some large gene families contained the mRNA of genes that are enriched at different stages of development. Our study reveals the mRNA abundance of phase-I genes in the mouse liver during development and provides a valuable foundation for mechanistic studies in the future.

Elevating the triplet energy levels of dibenzofuran-based ambipolar phosphine oxide hosts for ultralow-voltage-driven efficient blue electrophosphorescence: from D-A to D-π-A systems.

PubMed

Han, Chunmiao; Zhang, Zhensong; Xu, Hui; Li, Jing; Zhao, Yi; Yan, Pengfei; Liu, Shiyong

2013-01-21

A series of donor (D)-π-acceptor (A)-type phosphine-oxide hosts (DBF(x) POPhCz(n)), which were composed of phenylcarbazole, dibenzofuran (DBF), and diphenylphosphine-oxide (DPPO) moieties, were designed and synthesized. Phenyl π-spacer groups were inserted between the carbazolyl and DBF groups, which effectively weakened the charge transfer and triplet-excited-state extension. As the result, the first triplet energy levels (T(1)) of DBF(x)POPhCz(n) are elevated to about 3.0 eV, 0.1 eV higher than their D-A-type analogues. Nevertheless, the electrochemical analysis and DFT calculations demonstrated the ambipolar characteristics of DBF(x)POPhCz(n). The phenyl π spacers hardly influenced the frontier molecular orbital (FMO) energy levels and the carrier-transporting ability of the materials. Therefore, these D-π-A systems are endowed with higher T(1) states, as well as comparable electrical properties to D-A systems. Phosphorescent blue-light-emitting diodes (PHOLEDs) that were based on DBF(x)POPhCz(n) not only inherited the ultralow driving voltages (2.4 V for onset, about 2.8 V at 200 cd m(-2), and <3.4 V at 1000 cd m(-2)) but also had much-improved efficiencies, including about 26 cd A(-1) for current efficiency, 30 Lm W(-1) for power efficiency, and 13% for external quantum efficiency, which were more than twice the values of devices that are based on conventional unipolar host materials. This performance makes DBFDPOPhCz(n) among the best hosts for ultralow-voltage-driven blue PHOLEDs reported so far. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A new phosphine oxide host based on ortho-disubstituted dibenzofuran for efficient electrophosphorescence: towards high triplet state excited levels and excellent thermal, morphological and efficiency stability.

PubMed

Han, Chunmiao; Xie, Guohua; Li, Jing; Zhang, Zhensong; Xu, Hui; Deng, Zhaopeng; Zhao, Yi; Yan, Pengfei; Liu, Shiyong

2011-08-01

An efficient host for blue and green electrophosphorescence, 4,6-bis(diphenylphosphoryl)dibenzofuran (o-DBFDPO), with the structure of a short-axis-substituted dibenzofuran was designed and synthesised. It appears that the greater density of the diphenylphosphine oxide (DPPO) moieties in the short-axis substitution configuration effectively restrains the intermolecular interactions, because only very weak π-π stacking interactions could be observed, with a centroid-to-centroid distance of 3.960 Å. The improved thermal stability of o-DBFDPO was corroborated by its very high glass transition temperature (T(g)) of 191 °C, which is the result of the symmetric disubstitution structure. Photophysical investigation showed o-DBFDPO to be superior to the monosubstituted derivative, with a longer lifetime (1.95 ns) and a higher photoluminescent quantum efficiency (61 %). The lower first singlet state excited level (3.63 eV) of o-DBFDPO demonstrates the stronger polarisation effect attributable to the greater number of DPPO moieties. Simultaneously, an extremely high first triplet state excited level (T(1)) of 3.16 eV is observed, demonstrating the tiny influence of short-axis substitution on T(1). The improved carrier injection ability, which contributed to low driving voltages of blue- and green-emitting phosphorescent organic light-emitting diodes (PHOLEDs), was further confirmed by Gaussian calculation. Furthermore, the better thermal and morphological properties of o-DBFDPO and the matched frontier molecular orbital (FMO) levels in the devices significantly reduced efficiency roll-offs. Efficient blue and green electrophosphorescence based on the o-DBFDPO host was demonstrated. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spectroscopic characteristic (FT-IR, 1H, 13C NMR and UV-Vis) and theoretical calculations (MEP, DOS, HOMO-LUMO, PES, NBO analysis and keto-enol tautomerism) of new tetradentate N,N‧-bis(4-hydroxysalicylidene)-1,4-phenylenediamine ligand as chelating agent for the synthesis of dinuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes

NASA Astrophysics Data System (ADS)

Rajaei, Iman; Mirsattari, Seyed Nezamoddin

2018-07-01

The synthesis and characterization of a novel symmetrical Schiff base ligand N,Nʹ-bis(4-hydroxysalicylidene)-1,4-phenylenediamine (BHSP) was presented in this study and characterized by FT-IR, NMR (1H and 13C) and UV-Vis spectroscopy experimentally and theoretically. Also a series of binuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes of BHSP ligand have been synthesized by conventional sequential route in 1:1 equivalent of L:M ratio and characterized by routine physicochemical characterizations. The molecular geometry and vibrational frequencies of the BHSP in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-31G(d,p) and 6-31++G(d,p) basis sets. To study different conformations of the molecule, potential energy surface (PES) scan investigations were performed. The energetic behavior of the ligand compound (BHSP) in solvent media has been examined using B3LYP method with the 6-31G(d,p) and 6-31++G(d,p) basis sets by applying the polarized continuum model (PCM). In addition, DFT calculations of the BHSP ligand, molecular electrostatic potential (MEP), contour map, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMO) analysis, NMR analysis and TD-DFT calculations were conducted. The calculated properties are in agreement with the available experimental data and closely related molecule BSP. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters.

Parallel processing architecture for H.264 deblocking filter on multi-core platforms

NASA Astrophysics Data System (ADS)

Prasad, Durga P.; Sonachalam, Sekar; Kunchamwar, Mangesh K.; Gunupudi, Nageswara Rao

2012-03-01

Massively parallel computing (multi-core) chips offer outstanding new solutions that satisfy the increasing demand for high resolution and high quality video compression technologies such as H.264. Such solutions not only provide exceptional quality but also efficiency, low power, and low latency, previously unattainable in software based designs. While custom hardware and Application Specific Integrated Circuit (ASIC) technologies may achieve lowlatency, low power, and real-time performance in some consumer devices, many applications require a flexible and scalable software-defined solution. The deblocking filter in H.264 encoder/decoder poses difficult implementation challenges because of heavy data dependencies and the conditional nature of the computations. Deblocking filter implementations tend to be fixed and difficult to reconfigure for different needs. The ability to scale up for higher quality requirements such as 10-bit pixel depth or a 4:2:2 chroma format often reduces the throughput of a parallel architecture designed for lower feature set. A scalable architecture for deblocking filtering, created with a massively parallel processor based solution, means that the same encoder or decoder will be deployed in a variety of applications, at different video resolutions, for different power requirements, and at higher bit-depths and better color sub sampling patterns like YUV, 4:2:2, or 4:4:4 formats. Low power, software-defined encoders/decoders may be implemented using a massively parallel processor array, like that found in HyperX technology, with 100 or more cores and distributed memory. The large number of processor elements allows the silicon device to operate more efficiently than conventional DSP or CPU technology. This software programing model for massively parallel processors offers a flexible implementation and a power efficiency close to that of ASIC solutions. This work describes a scalable parallel architecture for an H.264 compliant deblocking filter for multi core platforms such as HyperX technology. Parallel techniques such as parallel processing of independent macroblocks, sub blocks, and pixel row level are examined in this work. The deblocking architecture consists of a basic cell called deblocking filter unit (DFU) and dependent data buffer manager (DFM). The DFU can be used in several instances, catering to different performance needs the DFM serves the data required for the different number of DFUs, and also manages all the neighboring data required for future data processing of DFUs. This approach achieves the scalability, flexibility, and performance excellence required in deblocking filters.

VTVH-MCD and DFT studies of thiolate bonding to [FeNO]7/[FeO2]8 complexes of isopenicillin N synthase: substrate determination of oxidase versus oxygenase activity in nonheme Fe enzymes.

PubMed

Brown, Christina D; Neidig, Michael L; Neibergall, Matthew B; Lipscomb, John D; Solomon, Edward I

2007-06-13

Isopenicillin N synthase (IPNS) is a unique mononuclear nonheme Fe enzyme that catalyzes the four-electron oxidative double ring closure of its substrate ACV. A combination of spectroscopic techniques including EPR, absorbance, circular dichroism (CD), magnetic CD, and variable-temperature, variable-field MCD (VTVH-MCD) were used to evaluate the geometric and electronic structure of the [FeNO]7 complex of IPNS coordinated with the ACV thiolate ligand. Density Function Theory (DFT) calculations correlated to the spectroscopic data were used to generate an experimentally calibrated bonding description of the Fe-IPNS-ACV-NO complex. New spectroscopic features introduced by the binding of the ACV thiolate at 13 100 and 19 800 cm-1 are assigned as the NO pi*(ip) --> Fe dx2-y2 and S pi--> Fe dx2-y2 charge transfer (CT) transitions, respectively. Configuration interaction mixes S CT character into the NO pi*(ip) --> Fe dx2-y2 CT transition, which is observed experimentally from the VTVH-MCD data from this transition. Calculations on the hypothetical {FeO2}8 complex of Fe-IPNS-ACV reveal that the configuration interaction present in the [FeNO]7 complex results in an unoccupied frontier molecular orbital (FMO) with correct orientation and distal O character for H-atom abstraction from the ACV substrate. The energetics of NO/O2 binding to Fe-IPNS-ACV were evaluated and demonstrate that charge donation from the ACV thiolate ligand renders the formation of the FeIII-superoxide complex energetically favorable, driving the reaction at the Fe center. This single center reaction allows IPNS to avoid the O2 bridged binding generally invoked in other nonheme Fe enzymes that leads to oxygen insertion (i.e., oxygenase function) and determines the oxidase activity of IPNS.

New Dimensions in Microbial Ecology-Functional Genes in Studies to Unravel the Biodiversity and Role of Functional Microbial Groups in the Environment.

PubMed

Imhoff, Johannes F

2016-05-24

During the past decades, tremendous advances have been made in the possibilities to study the diversity of microbial communities in the environment. The development of methods to study these communities on the basis of 16S rRNA gene sequences analysis was a first step into the molecular analysis of environmental communities and the study of biodiversity in natural habitats. A new dimension in this field was reached with the introduction of functional genes of ecological importance and the establishment of genetic tools to study the diversity of functional microbial groups and their responses to environmental factors. Functional gene approaches are excellent tools to study the diversity of a particular function and to demonstrate changes in the composition of prokaryote communities contributing to this function. The phylogeny of many functional genes largely correlates with that of the 16S rRNA gene, and microbial species may be identified on the basis of functional gene sequences. Functional genes are perfectly suited to link culture-based microbiological work with environmental molecular genetic studies. In this review, the development of functional gene studies in environmental microbiology is highlighted with examples of genes relevant for important ecophysiological functions. Examples are presented for bacterial photosynthesis and two types of anoxygenic phototrophic bacteria, with genes of the Fenna-Matthews-Olson-protein (fmoA) as target for the green sulfur bacteria and of two reaction center proteins (pufLM) for the phototrophic purple bacteria, with genes of adenosine-5'phosphosulfate (APS) reductase (aprA), sulfate thioesterase (soxB) and dissimilatory sulfite reductase (dsrAB) for sulfur oxidizing and sulfate reducing bacteria, with genes of ammonia monooxygenase (amoA) for nitrifying/ammonia-oxidizing bacteria, with genes of particulate nitrate reductase and nitrite reductases (narH/G, nirS, nirK) for denitrifying bacteria and with genes of methane monooxygenase (pmoA) for methane oxidizing bacteria.

Signals of Systemic Immunity in Plants: Progress and Open Questions

PubMed Central

Ádám, Attila L.; Nagy, Zoltán Á.; Kátay, György; Mergenthaler, Emese; Viczián, Orsolya

2018-01-01

Systemic acquired resistance (SAR) is a defence mechanism that induces protection against a wide range of pathogens in distant, pathogen-free parts of plants after a primary inoculation. Multiple mobile compounds were identified as putative SAR signals or important factors for influencing movement of SAR signalling elements in Arabidopsis and tobacco. These include compounds with very different chemical structures like lipid transfer protein DIR1 (DEFECTIVE IN INDUCED RESISTANCE1), methyl salicylate (MeSA), dehydroabietinal (DA), azelaic acid (AzA), glycerol-3-phosphate dependent factor (G3P) and the lysine catabolite pipecolic acid (Pip). Genetic studies with different SAR-deficient mutants and silenced lines support the idea that some of these compounds (MeSA, DIR1 and G3P) are activated only when SAR is induced in darkness. In addition, although AzA doubled in phloem exudate of tobacco mosaic virus (TMV) infected tobacco leaves, external AzA treatment could not induce resistance neither to viral nor bacterial pathogens, independent of light conditions. Besides light intensity and timing of light exposition after primary inoculation, spectral distribution of light could also influence the SAR induction capacity. Recent data indicated that TMV and CMV (cucumber mosaic virus) infection in tobacco, like bacteria in Arabidopsis, caused massive accumulation of Pip. Treatment of tobacco leaves with Pip in the light, caused a drastic and significant local and systemic decrease in lesion size of TMV infection. Moreover, two very recent papers, added in proof, demonstrated the role of FMO1 (FLAVIN-DEPENDENT-MONOOXYGENASE1) in conversion of Pip to N-hydroxypipecolic acid (NHP). NHP systemically accumulates after microbial attack and acts as a potent inducer of plant immunity to bacterial and oomycete pathogens in Arabidopsis. These results argue for the pivotal role of Pip and NHP as an important signal compound of SAR response in different plants against different pathogens. PMID:29642641

The Role of Biotransformation and Oxidative Stress in 3,5-Dichloroaniline (3,5-DCA) Induced Nephrotoxicity in Isolated Renal Cortical Cells from Male Fischer 344 Rats

PubMed Central

Racine, Christopher R.; Ferguson, Travis; Preston, Debbie; Ward, Dakota; Ball, John; Anestis, Dianne; Valentovic, Monica; Rankin, Gary O.

2016-01-01

Among the mono- and dichloroanilines, 3,5-Dichloroaniline (3,5-DCA) is the most potent nephrotoxicant in vivo and in vitro. However, the role of renal biotransformation in 3,5-DCA induced nephrotoxicity is unknown. The current study was designed to determine the in vitro nephrotoxic potential of 3,5-DCA in isolated renal cortical cells (IRCC) obtained from male Fischer 344 rats, and the role of renal bioactivation and oxidative stress in 3,5-DCA nephrotoxicity. IRCC (~4 million cells/ml) from male rats were exposed to 3,5-DCA (0-1.0 mM) for up to 120 min. In IRCC, 3,5-DCA was cytotoxic at 1.0 mM by 60 min as evidenced by the increased release of lactate dehydrogenase (LDH), but 120 min was required for 3,5-DCA 0.5 mM to increase LDH release. In subsequent studies, IRCC were exposed to a pretreatment (antioxidant or enzyme inhibitor) prior to exposure to 3,5-DCA (1.0 mM) for 90 min. Cytotoxicity induced by 3,5-DCA was attenuated by pretreatment with inhibitors of flavin-containing monooxygenase (FMO; methimazole, N-octylamine), cytochrome P450 (CYP; piperonyl butoxide, metyrapone), or peroxidase (indomethacin, mercaptosuccinate) enzymes. Use of more selective CYP inhibitors suggested that the CYP 2C family contributed to 3,5-DCA bioactivation. Antioxidants (glutathione, N-acetyl-L-cysteine, α-tocopherol, ascorbate, pyruvate) also attenuated 3,5-DCA nephrotoxicity, but oxidized glutathione levels and the oxidized/reduced glutathione ratios were not increased. These results indicate that 3,5-DCA may be activated via several renal enzyme systems to toxic metabolites, and that free radicals, but not oxidative stress, contribute to 3,5-DCA induced nephrotoxicity in vitro. PMID:26808022

The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory

NASA Astrophysics Data System (ADS)

Karabacak, Mehmet; Calisir, Zuhre; Kurt, Mustafa; Kose, Etem; Atac, Ahmet

2016-01-01

In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm- 1 and 3500-100 cm- 1 (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. 1H and 13C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. 1H and 13C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules.

Metabolism of MRX-I, a novel antibacterial oxazolidinone, in humans: the oxidative ring opening of 2,3-Dihydropyridin-4-one catalyzed by non-P450 enzymes.

PubMed

Meng, Jian; Zhong, Dafang; Li, Liang; Yuan, Zhengyu; Yuan, Hong; Xie, Cen; Zhou, Jialan; Li, Chen; Gordeev, Mikhail Fedorovich; Liu, Jinqian; Chen, Xiaoyan

2015-05-01

MRX-I is an analog of linezolid containing a 2,3-dihydropyridin-4-one (DHPO) ring rather than a morpholine ring. Our objectives were to characterize the major metabolic pathways of MRX-I in humans and clarify the mechanism underlying the oxidative ring opening of DHPO. After an oral dose of MRX-I (600 mg), nine metabolites were identified in humans. The principal metabolic pathway proposed involved the DHPO ring opening, generating the main metabolites in the plasma and urine: the hydroxyethyl amino propionic acid metabolite MRX445-1 and the carboxymethyl amino propionic acid metabolite MRX459. An in vitro phenotyping study demonstrated that multiple non-cytochrome P450 enzymes are involved in the formation of MRX445-1 and MRX459, including flavin-containing monooxygenase 5, short-chain dehydrogenase/reductase, aldehyde ketone reductase, and aldehyde dehydrogenase (ALDH). H2 (18)O experiments revealed that two (18)O atoms are incorporated into MRX445-1, one in the carboxyethyl group and the other in the hydroxyl group, and three (18)O atoms are incorporated into MRX459, two in the carboxymethyl group and one in the hydroxyl group. Based on these results, the mechanism proposed for the DHPO ring opening involves the metabolism of MRX-I via FMO5-mediated Baeyer-Villiger oxidation to an enol lactone, hydrolysis to an enol, and enol-aldehyde tautomerism to an aldehyde. The aldehyde is reduced by short-chain dehydrogenase/reductase, aldehyde ketone reductase, ALDH to MRX445-1, or oxidized by ALDH to MRX459. Our study suggests that few clinical adverse drug-drug interactions should be anticipated between MRX-I and cytochrome P450 inhibitors or inducers. Copyright © 2015 by The American Society for Pharmacology and Experimental Therapeutics.

A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties

NASA Astrophysics Data System (ADS)

Ghiasuddin; Akram, Muhammad; Adeel, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Asghar, Muhammad Adnan; Ullah, Malik Aman; Iqbal, Muhammad

2018-05-01

Carbon-carbon coupling play a vital role in the synthetic field of organic chemistry. Two novel pyridine derivatives: 3-bromo-5-(2,5-difluorophenyl)pyridine (1) and 3,5-bis(naphthalen-1-yl)pyridine (2) were synthesized via carbon-carbon coupling, characterized by XRD, spectroscopic techniques and also investigated by using density functional theory (DFT). XRD data and optimized DFT studies are found to be in good correspondence with each other. The UV-Vis analysis of compounds under study i.e. (1) and (2) was obtained by using "TD-DFT/B3LYP/6-311 + G(d,p)" level of theory to explain the vertical transitions. Calculated FT-IR and UV-Vis results are found to be in good agreement with experimental FT-IR and UV-Vis findings. Natural bond orbital (NBO) study was performed using B3LYP/6-311 + G(d,p) level to find the most stable molecular structure of the compounds. Frontier molecular orbital (FMO) analysis were performed at B3LYP/6-311 + G(d,p) level of theory, which indicates that the molecules might be bioactive. Moreover, the bioactivity of compounds (1) and (2) have been confirmed by the experimental activity in terms of zones of inhibition against bacteria and fungus. Chemical reactivity of compounds (1) and (2) was indicated by mapping molecular electrostatic potential (MEP) over the entire stabilized geometries of the compounds under study. The nonlinear optical properties were computed with B3LYP/6-311 + G(d,p) level of theory which are found greater than the value of urea due to conjugation effect. Two state model has been further employed to explain the nonlinear optical properties of compounds under investigation.

Resveratrol inhibits estrogen-induced breast carcinogenesis through induction of NRF2-mediated protective pathways

PubMed Central

Singh, Bhupendra; Shoulson, Rivka; Chatterjee, Anwesha; Ronghe, Amruta; Bhat, Nimee K.; Dim, Daniel C.; Bhat, Hari K.

2014-01-01

The importance of estrogens in the etiology of breast cancer is widely recognized. Estrogen-induced oxidative stress has been implicated in this carcinogenic process. Resveratrol (Res), a natural antioxidant phytoestrogen has chemopreventive effects against a variety of illnesses including cancer. The objective of the present study was to characterize the mechanism(s) of Res-mediated protection against estrogen-induced breast carcinogenesis. Female August Copenhagen Irish rats were treated with 17β-estradiol (E2), Res and Res + E2 for 8 months. Cotreatment of rats with Res and E2 inhibited E2-mediated proliferative changes in mammary tissues and significantly increased tumor latency and reduced E2-induced breast tumor development. Resveratrol treatment alone or in combination with E2 significantly upregulated expression of nuclear factor erythroid 2-related factor 2 (NRF2) in mammary tissues. Expression of NRF2-regulated antioxidant genes NQO1, SOD3 and OGG1 that are involved in protection against oxidative DNA damage was increased in Res- and Res + E2-treated mammary tissues. Resveratrol also prevented E2-mediated inhibition of detoxification genes AOX1 and FMO1. Inhibition of E2-mediated alterations in NRF2 promoter methylation and expression of NRF2 targeting miR-93 after Res treatment indicated Res-mediated epigenetic regulation of NRF2 during E2-induced breast carcinogenesis. Resveratrol treatment also induced apoptosis and inhibited E2-mediated increase in DNA damage in mammary tissues. Increased apoptosis and decreased DNA damage, cell migration, colony and mammosphere formation in Res- and Res + E2-treated MCF-10A cells suggested a protective role of Res against E2-induced mammary carcinogenesis. Small-interfering RNA-mediated silencing of NRF2 inhibited Res-mediated preventive effects on the colony and mammosphere formation. Taken together, these results suggest that Res inhibits E2-induced breast carcinogenesis via induction of NRF2-mediated protective pathways. PMID:24894866

[Chlorobaculum macestae sp. nov., a new green sulfur bacterium].

PubMed

Koppen, O I; Berg, I A; Lebedeva, N V; Taisova, A S; Kolganova, T V; Slobodova, N V; Bulygina, E S; Turova, T P; Ivanovskiĭ, R N

2008-01-01

The investigated green sulfur bacterium, strain M, was isolated from a sulfidic spring on the Black Sea Coast of the Caucasus. The cells of strain M are straight or curved rods 0.6-0.9 x 1.8-4.2 microm in size. According to the cell wall structure, the bacteria are gram-negative. Chlorosomes are located along the cell periphery. Strain M is an obligate anaerobe capable of photoautotrophic growth on sulfide, thiosulfate, and H2. It utilizes ammonium, urea, casein hydrolysate, and N2 as nitrogen sources and sulfide, thiosulfate, and elemental sulfur as sulfur sources. Bacteriochlorophyll c and the carotenoid chlorobactene are the main pigments. The optimal growth temperature is 25-28 degrees C; the optimal pH is 6.8. The strain does not require NaCl. Vitamin B12 stimulates growth. The content of the G+C base pairs in the DNA of strain M is 58.3 mol %. In the phylogenetic tree constructed on the basis of analysis of nucleotide sequences of 16S rRNA genes, strain M forms a separate branch, which occupies an intermediate position between the phylogenetic cluster containing representatives of the genus Chlorobaculum (94.9-96.8%) and the cluster containing species of the genus Chlorobium (94.1-96.5%). According to the results of analysis of the amino acid sequence corresponding to the fmo gene, strain M represents a branch which, unlike that in the "ribosomal" tree, falls into the cluster of the genus Chlorobaculum (95.8-97.2%). Phylogenetic analysis of the amino acid sequence corresponding to the nifH gene placed species of the genera Chlorobaculum and Chlorobium into a single cluster, whereas strain M formed a separate branch. The results obtained allow us to describe strain M as a new species of the genus Chlorobaculum. Chlorobaculum macestae sp. nov.

Louisiana Wetland Monitoring Using TOPEX/POSEIDON Altimetry

NASA Astrophysics Data System (ADS)

Yi, Y.; Lee, H.; Ibaraki, M.; Shum, C.

2006-12-01

Conventional satellite radar altimetry is designed to observe ocean topography and significant technological advance has enabled our capability to measure sea level change, ice sheet elevation and sea ice freeboard height changes, hydrologic changes for large inland lake and rivers, and potentially land deformation. Wide- swath altimetry or interferometric altimetry onboard proposed and planned platforms are anticipated to significantly improve the spatial resolution of observations over ocean, land water, and ice surfaces. Coastal estuaries and wetlands play important roles in ecological environments. They not only provide habitat for thousands of aquatic/terrestrial plant and animal species but also control floods and storm surges by absorbing and reducing the velocity of storm water. Regional measurement of wetland water level changes from space is essential for hydrological studies. To our knowledge, there have been no reported successful attempts to use Ku-band altimetry for this purpose, especially over wetlands with seasonally varying vegetations. Here we demonstrate the use of the pulsed-limited radar altimeter (TOPEX), for the potential monitoring of wetland water level changes. The specific study regions are over the vegetated wetland in Louisiana. In addition to the retracking of Ku-band radar waveforms and generate a water level change time series over Louisiana wetland, we study the effect of media corrections, including the ionosphere and wet troposphere delays which are largely not applied for inland hydrological studies using altimetry. We find that most of the TOPEX waveform responses over the study region are specular or narrow-peaked, and we have tested various retrackers including the conventional OCOG, threshold, and the modified threshold algorithms which result in a decadal (1992-2002) height time series over several specific regions of the Louisiana wetland. It is found that the use of various corrections including wet troposphere delays computed from models (FMO/ECMWF) and DORIS ionosphere delays reduces variance of the resulting wetland water level measurements. The result of the study is anticipated to have an impact on the use of wide-swath radar altimetry for studies of hydrologic processes in world's wetlands.

Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Asiri, Abdullah M.; Kurt, Mustafa

2014-01-01

The spectroscopic properties of 3,5-difluorophenylboronic acid (3,5-DFPBA, C6H3F2B(OH)2) were investigated by FT-IR, FT-Raman UV-Vis, 1H and 13C NMR spectroscopic techniques. FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-10 cm-1) in the solid phase and 1H and 13C NMR spectra in DMSO solution were recorded. The UV spectra that dissolved in ethanol and water were recorded in the range of 200-400 nm for each solution. The structural and spectroscopic data of the molecule have been obtained for possible three conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Hydrogen-bonded dimer of title molecule, optimized by counterpoise correction, was also studied B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H⋯O hydrogen bonding have been discussed. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. The effects due to the substitutions of boric acid group and halogen were investigated. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), nonlinear optical properties (NLO) and thermodynamic features were performed.

Optimization of Organic Solar Cells: Materials, Devices and Interfaces

NASA Astrophysics Data System (ADS)

Zhou, Nanjia

Due to the increasing demand for sustainable clean energy, photovoltaic cells have received intensified attention in the past decade in both academia and industry. Among the types of cells, organic photovoltaic (OPV) cells offer promise as alternatives to conventional inorganic-type solar cells owning to several unique advantages such as low material and fabrication cost. To maximize power conversion efficiencies (PCEs), extensive research efforts focus on frontier molecular orbital (FMO) energy engineering of photoactive materials. Towards this objective, a series of novel donor polymers incorporating a new building block, bithiophene imide (BTI) group are developed, with narrow bandgap and low-lying highest occupied molecular orbital (HOMO) energies to increase short circuit current density, Jsc, and open circuit voltage, Voc.. Compared to other PV technologies, OPVs often suffer from large internal recombination loss and relatively low fill factors (FFs) <70%. Through a combination of materials design and device architecture optimization strategies to improve both microscopic and macroscopic thin film morphology, OPVs with PCEs up to 8.7% and unprecedented FF approaching 80% are obtained. Such high FF are close to those typically achieved in amorphous Si solar cells. Systematic variations of polymer chemical structures lead to understanding of structure-property relationships between polymer geometry and the resulting blend film morphology characteristics which are crucial for achieving high local mobilities and long carrier lifetimes. Instead of using fullerene as the acceptors, an alternative type of OPV is developed employing a high electron mobility polymer, P(NDI2OD-T2), as the acceptor. To improve the all-polymer blend film morphology, the influence of basic solvent properties such as solvent boiling point and solubility on polymer phase separation and charge transport properties is investigated, yielding to a high PCE of 2.7% for all-polymer solar cells. To take advantages of the inherent mechanical flexibility associated with organic materials, the development of transparent, flexible substrates to replace the conventionally used polycrystalline ITO electrodes is highly desirable. Employing an ultraflexible amorphous zinc indium tin oxide (a-ZITO) transparent conducting oxide (TCO), highly efficient OPVs with similar PCEs to rigid ones are obtained. Furthermore, these cells show no significant PCE reduction under controlled bending test.

Fluence map optimization (FMO) with dose-volume constraints in IMRT using the geometric distance sorting method.

PubMed

Lan, Yihua; Li, Cunhua; Ren, Haozheng; Zhang, Yong; Min, Zhifang

2012-10-21

A new heuristic algorithm based on the so-called geometric distance sorting technique is proposed for solving the fluence map optimization with dose-volume constraints which is one of the most essential tasks for inverse planning in IMRT. The framework of the proposed method is basically an iterative process which begins with a simple linear constrained quadratic optimization model without considering any dose-volume constraints, and then the dose constraints for the voxels violating the dose-volume constraints are gradually added into the quadratic optimization model step by step until all the dose-volume constraints are satisfied. In each iteration step, an interior point method is adopted to solve each new linear constrained quadratic programming. For choosing the proper candidate voxels for the current dose constraint adding, a so-called geometric distance defined in the transformed standard quadratic form of the fluence map optimization model was used to guide the selection of the voxels. The new geometric distance sorting technique can mostly reduce the unexpected increase of the objective function value caused inevitably by the constraint adding. It can be regarded as an upgrading to the traditional dose sorting technique. The geometry explanation for the proposed method is also given and a proposition is proved to support our heuristic idea. In addition, a smart constraint adding/deleting strategy is designed to ensure a stable iteration convergence. The new algorithm is tested on four cases including head-neck, a prostate, a lung and an oropharyngeal, and compared with the algorithm based on the traditional dose sorting technique. Experimental results showed that the proposed method is more suitable for guiding the selection of new constraints than the traditional dose sorting method, especially for the cases whose target regions are in non-convex shapes. It is a more efficient optimization technique to some extent for choosing constraints than the dose sorting method. By integrating a smart constraint adding/deleting scheme within the iteration framework, the new technique builds up an improved algorithm for solving the fluence map optimization with dose-volume constraints.

SU-F-T-342: Dosimetric Constraint Prediction Guided Automatic Mulit-Objective Optimization for Intensity Modulated Radiotherapy

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

Song, T; Zhou, L; Li, Y

Purpose: For intensity modulated radiotherapy, the plan optimization is time consuming with difficulties of selecting objectives and constraints, and their relative weights. A fast and automatic multi-objective optimization algorithm with abilities to predict optimal constraints and manager their trade-offs can help to solve this problem. Our purpose is to develop such a framework and algorithm for a general inverse planning. Methods: There are three main components contained in this proposed multi-objective optimization framework: prediction of initial dosimetric constraints, further adjustment of constraints and plan optimization. We firstly use our previously developed in-house geometry-dosimetry correlation model to predict the optimal patient-specificmore » dosimetric endpoints, and treat them as initial dosimetric constraints. Secondly, we build an endpoint(organ) priority list and a constraint adjustment rule to repeatedly tune these constraints from their initial values, until every single endpoint has no room for further improvement. Lastly, we implement a voxel-independent based FMO algorithm for optimization. During the optimization, a model for tuning these voxel weighting factors respecting to constraints is created. For framework and algorithm evaluation, we randomly selected 20 IMRT prostate cases from the clinic and compared them with our automatic generated plans, in both the efficiency and plan quality. Results: For each evaluated plan, the proposed multi-objective framework could run fluently and automatically. The voxel weighting factor iteration time varied from 10 to 30 under an updated constraint, and the constraint tuning time varied from 20 to 30 for every case until no more stricter constraint is allowed. The average total costing time for the whole optimization procedure is ∼30mins. By comparing the DVHs, better OAR dose sparing could be observed in automatic generated plan, for 13 out of the 20 cases, while others are with competitive results. Conclusion: We have successfully developed a fast and automatic multi-objective optimization for intensity modulated radiotherapy. This work is supported by the National Natural Science Foundation of China (No: 81571771)« less

An Assessment of National Maternal and Child Health Policy-Makers’ Knowledge and Capacity for Evidence-Informed Policy-Making in Nigeria

PubMed Central

Uneke, Chigozie Jesse; Sombie, Issiaka; Keita, Namoudou; Lokossou, Virgil; Johnson, Ermel; Ongolo-Zogo, Pierre

2017-01-01

Background: There is increasing interest globally in the use of more rigorous processes to ensure that maternal, newborn, and child health (MNCH) care recommendations are informed by the best available research evidence use. The purpose of this study was to engage Nigerian MNCH policy-makers and other stakeholders to consider issues around research to policy and practice interface and to assess their existing knowledge and capacity on the use of research evidence for policy-making and practice. Methods: The study design is a cross-sectional evaluation of MNCH stakeholders’ knowledge as it pertains different dimensions of research to practice. This was undertaken during a national MNCH stakeholders’ engagement event convened under the auspices of the West African Health Organization (WAHO) and the Federal Ministry of Health (FMoH) in Abuja, Nigeria. A questionnaire was administered to participants, which was designed to assess participants’ knowledge, capacity and organizational process of generation, synthesis and utilization of research evidence in policy-making regarding MNCH. Results: A total of 40 participants signed the informed consent form and completed the questionnaire. The mean ratings (MNRs) of participants’ knowledge of electronic databases and capacity to identify and obtain relevant research evidence from electronic databases ranged from 3.62-3.68 on the scale of 5. The MNRs of participants’ level of understanding of a policy brief, a policy dialogue and the role of researchers in policy-making ranged from 3.50-3.86. The MNRs of participants’ level of understanding of evidence in policy-making context, types and sources of evidence, capacity to identify, select, adapt, and transform relevant evidence into policy ranged from 3.63-4.08. The MNRs of the participants’ organization’s capacity to cover their geographical areas of operation were generally low ranging from 3.32-3.38 in terms of manpower, logistics, facilities, and external support. The lowest MNR of 2.66 was recorded in funding. Conclusion: The outcomes of this study suggest that a stakeholders’ engagement event can serve as an important platform to assess policy-makers’ knowledge and capacity for evidence-informed policy-making and for the promotion of evidence use in the policy process. PMID:28812823

Reduced Susceptibility of DNA Methyltransferase 1 Hypomorphic (Dnmt1N/+) Mice to Hepatic Steatosis upon Feeding Liquid Alcohol Diet

PubMed Central

Yu, Lianbo; Zhang, Xiaoli; Majumder, Sarmila; Motiwala, Tasneem; Khan, Nuzhat; Belury, Martha; McClain, Craig; Jacob, Samson; Ghoshal, Kalpana

2012-01-01

Background Methylation at C-5 (5-mdC) of CpG base pairs, the most abundant epigenetic modification of DNA, is catalyzed by 3 essential DNA methyltransferases (Dnmt1, Dnmt3a and Dnmt3b). Aberrations in DNA methylation and Dnmts are linked to different diseases including cancer. However, their role in alcoholic liver disease (ALD) has not been elucidated. Methodology/Principal Findings Dnmt1 wild type (Dnmt1 +/+) and hypomorphic (Dnmt1 N/+) male mice that express reduced level of Dnmt1 were fed Lieber-DeCarli liquid diet containing ethanol for 6 weeks. Control mice were pair-fed calorie-matched alcohol-free liquid diet, and Dnmtase activity, 5-mdC content, gene expression profile and liver histopathology were evaluated. Ethanol feeding caused pronounced decrease in hepatic Dnmtase activity in Dnmt1 +/+ mice due to decrease in Dnmt1 and Dnmt3b protein levels and upregulation of miR-148 and miR-152 that target both Dnmt1 and Dnmt3b. Microarray and qPCR analysis showed that the genes involved in lipid, xenobiotic and glutathione metabolism, mitochondrial function and cell proliferation were dysregulated in the wild type mice fed alcohol. Surprisingly, Dnmt1 N/+ mice were less susceptible to alcoholic steatosis compared to Dnmt1 +/+ mice. Expression of several key genes involved in alcohol (Aldh3b1), lipid (Ppara, Lepr, Vldlr, Agpat9) and xenobiotic (Cyp39a1) metabolism, and oxidative stress (Mt-1, Fmo3) were significantly (P<0.05) altered in Dnmt1 N/+ mice relative to the wild type mice fed alcohol diet. However, CpG islands encompassing the promoter regions of Agpat9, Lepr, Mt1 and Ppara were methylation-free in both genotypes irrespective of the diet, suggesting that promoter methylation does not regulate their expression. Similarly, 5-mdC content of the liver genome, as measured by LC-MS/MS analysis, was not affected by alcohol diet in the wild type or hypomorphic mice. Conclusions/Significance Although feeding alcohol diet reduced Dnmtase activity, the loss of one copy of Dnmt1 protected mice from alcoholic hepatosteatosis by dysregulating genes involved in lipid metabolism and oxidative stress. PMID:22905112

[THE SYSTEM OF XENOBIOTICS BIOTRANSFORMATION OF HELMINTHS. RESEMBLANCE AND DIFFERENSES FROM SIMILAR HOST SYSTEMS (REWEW)].

PubMed

Smirnov, L P; Borvinskaya, E V; Suhovskaya, I V

2016-01-01

The three phases system xenobiotic biotransformation in cells as prokaryotes as eukaryotes was formed during the process of evolution. Clear and managed function of all three links of this system guarantee the survival of living organisms at alteration of chemical component of environment. Oxidation, reduction or hydrolysis of xenobiotics realize in phase I by insertion or opening reactive and hydrophilic groups in structure of drug molecule. In phase II xenobiotics or their metabolites from phase I conjugate with endogenic compounds, main of there are glutathione, glucuronic acid, amino acids and sulphates. Active transport of substrata, metabolites and conjugates through cell lipid membranes special transport proteins carry out (phase III). The system of xenobiotics biotransformation of helminths has essential differences from the same of vertebrate hosts. In particular, parasites do not reveal the activity of prime oxidases of phase I, such as CYP or FMO, in spite of the genes of these enzymes in DNA. As this phenomenon displays mainly in adult helminths, living in guts of vertebrates, then the hypothesis was formulated that this effect is related with adaptation to conditions of strong deficiency of oxygen, arise in a process of evolution (Kotze et al., 2006). Literature data testify the existence in helminths of unique forms of enzymes of phase II, the investigation of which present doubtless interest in relation with possible role in adaptation to parasitic mode of life. Notwithstanding that many of helminths GST in greater or lesser degree similar with enzymes of M, P, S and О classes of other organisms, nevertheless they have essential structural differences as compared with enzymes of hosts that makes perspective the search of specific anthelminthics vaccines. Transport of xenobiotics is now considered phase III of biotransformation. It was shown that proteins of this phase (ATP binding cassette transporters (ABC ) of parasites) play a key role in efflux of lipophilic xenobiotics, hydrophilic metabolites and conjugates and take part in forming of anthelminthics resistance. Some of these transporters, such as P-glycoprotein (Pgp), are important for drug resistance of helminths. In particular, a correlation between the level of expression of Pgp and resistance of S. mansoni and F. hepatica to widely used anthelminthics as praziquantel and triclabendazol exist.

Atomic structure of a peptide coated gold nanocluster identified using theoretical and experimental studies

NASA Astrophysics Data System (ADS)

Wang, Hui; Li, Xu; Gao, Liang; Zhai, Jiao; Liu, Ru; Gao, Xueyun; Wang, Dongqi; Zhao, Lina

2016-06-01

Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio could be controlled to generate different AuNCs with versatile electronic structures, optical properties and reaction stabilities. Therefore, we propose a universal approach to obtain a specific Au/S ratio of ligand coated AuNCs by adjusting the ligand composition, thus controlling the chemicophysical properties of AuNCs with ultimately the same number of Au atoms.Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio could be controlled to generate different AuNCs with versatile electronic structures, optical properties and reaction stabilities. Therefore, we propose a universal approach to obtain a specific Au/S ratio of ligand coated AuNCs by adjusting the ligand composition, thus controlling the chemicophysical properties of AuNCs with ultimately the same number of Au atoms. Electronic supplementary information (ESI) available: The MALDI-TOF-MS identification of Au24Peptide8, the structural divisions of Au24(Cys-Cys)8 obtained based on the ``divide and protect'' approach, the structure of level-1 and -3 staple motifs, the relative energies of all stable configurations of Au24(Cys-Cys)8, orbital components of Iso1 of Au24(Cys-Cys)8, electronic structure comparison between Au24(Cys-Cys)8 and Au24(SR)20, and the coordination of Iso1. See DOI: 10.1039/c5nr08727a

Chronic Oxidative Stress, Mitochondrial Dysfunction, Nrf2 Activation and Inflammation in the Hippocampus Accompany Heightened Systemic Inflammation and Oxidative Stress in an Animal Model of Gulf War Illness

PubMed Central

Shetty, Geetha A.; Hattiangady, Bharathi; Upadhya, Dinesh; Bates, Adrian; Attaluri, Sahithi; Shuai, Bing; Kodali, Maheedhar; Shetty, Ashok K.

2017-01-01

Memory and mood dysfunction are the key symptoms of Gulf war illness (GWI), a lingering multi-symptom ailment afflicting >200,000 veterans who served in the Persian Gulf War-1. Research probing the source of the disease has demonstrated that concomitant exposures to anti-nerve gas agent pyridostigmine bromide (PB), pesticides, and war-related stress are among the chief causes of GWI. Indeed, exposures to GWI-related chemicals (GWIR-Cs) and mild stress in animal models cause memory and mood impairments alongside reduced neurogenesis and chronic low-level inflammation in the hippocampus. In the current study, we examined whether exposure to GWIR-Cs and stress causes chronic changes in the expression of genes related to increased oxidative stress, mitochondrial dysfunction, and inflammation in the hippocampus. We also investigated whether GWI is linked with chronically increased activation of Nrf2 (a master regulator of antioxidant response) in the hippocampus, and inflammation and enhanced oxidative stress at the systemic level. Adult male rats were exposed daily to low-doses of PB and pesticides (DEET and permethrin), in combination with 5 min of restraint stress for 4 weeks. Analysis of the hippocampus performed 6 months after the exposure revealed increased expression of many genes related to oxidative stress response and/or antioxidant activity (Hmox1, Sepp1, and Srxn1), reactive oxygen species metabolism (Fmo2, Sod2, and Ucp2) and oxygen transport (Ift172 and Slc38a1). Furthermore, multiple genes relevant to mitochondrial respiration (Atp6a1, Cox6a1, Cox7a2L, Ndufs7, Ndufv1, Lhpp, Slc25a10, and Ucp1) and neuroinflammation (Nfkb1, Bcl6, Csf2, IL6, Mapk1, Mapk3, Ngf, N-pac, and Prkaca) were up-regulated, alongside 73–88% reduction in the expression of anti-inflammatory genes IL4 and IL10, and nuclear translocation and increased expression of Nrf2 protein. These hippocampal changes were associated with elevated levels of pro-inflammatory cytokines and chemokines (Tnfa, IL1b, IL1a, Tgfb, and Fgf2) and lipid peroxidation byproduct malondialdehyde in the serum, suggesting the presence of an incessant systemic inflammation and elevated oxidative stress. These results imply that chronic oxidative stress, inflammation, and mitochondrial dysfunction in the hippocampus, and heightened systemic inflammation and oxidative stress likely underlie the persistent memory and mood dysfunction observed in GWI. PMID:28659758

An Assessment of National Maternal and Child Health Policy-Makers' Knowledge and Capacity for Evidence- Informed Policy-Making in Nigeria.

PubMed

Uneke, Chigozie Jesse; Sombie, Issiaka; Keita, Namoudou; Lokossou, Virgil; Johnson, Ermel; Ongolo-Zogo, Pierre

2016-10-08

There is increasing interest globally in the use of more rigorous processes to ensure that maternal, newborn, and child health (MNCH) care recommendations are informed by the best available research evidence use. The purpose of this study was to engage Nigerian MNCH policy-makers and other stakeholders to consider issues around research to policy and practice interface and to assess their existing knowledge and capacity on the use of research evidence for policy-making and practice. The study design is a cross-sectional evaluation of MNCH stakeholders' knowledge as it pertains different dimensions of research to practice. This was undertaken during a national MNCH stakeholders' engagement event convened under the auspices of the West African Health Organization (WAHO) and the Federal Ministry of Health (FMoH) in Abuja, Nigeria. A questionnaire was administered to participants, which was designed to assess participants' knowledge, capacity and organizational process of generation, synthesis and utilization of research evidence in policy-making regarding MNCH. A total of 40 participants signed the informed consent form and completed the questionnaire. The mean ratings (MNRs) of participants' knowledge of electronic databases and capacity to identify and obtain relevant research evidence from electronic databases ranged from 3.62-3.68 on the scale of 5. The MNRs of participants' level of understanding of a policy brief, a policy dialogue and the role of researchers in policy-making ranged from 3.50-3.86. The MNRs of participants' level of understanding of evidence in policy-making context, types and sources of evidence, capacity to identify, select, adapt, and transform relevant evidence into policy ranged from 3.63-4.08. The MNRs of the participants' organization's capacity to cover their geographical areas of operation were generally low ranging from 3.32-3.38 in terms of manpower, logistics, facilities, and external support. The lowest MNR of 2.66 was recorded in funding. The outcomes of this study suggest that a stakeholders' engagement event can serve as an important platform to assess policy-makers' knowledge and capacity for evidence-informed policy-making and for the promotion of evidence use in the policy process. © 2017 The Author(s); Published by Kerman University of Medical Sciences. This is an open-access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

TCDD dysregulation of 13 AHR-target genes in rat liver

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

Watson, John D., E-mail: john.watson@oicr.on.ca; Prokopec, Stephenie D., E-mail: stephenie.prokopec@oicr.on.ca; Smith, Ashley B., E-mail: ashleyblaines@gmail.com

2014-02-01

Despite several decades of research, the complete mechanism by which 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) and other xenobiotic agonists of the aryl hydrocarbon receptor (AHR) cause toxicity remains unclear. While it has been shown that the AHR is required for all major manifestations of toxicity, the specific downstream changes involved in the development of toxic phenotypes remain unknown. Here we examine a panel of 13 genes that are AHR-regulated in many species and tissues. We profiled their hepatic mRNA abundances in two rat strains with very different sensitivities to TCDD: the TCDD-sensitive Long–Evans (Turku/AB; L–E) and the TCDD-resistant Han/Wistar (Kuopio; H/W). We evaluatedmore » doses ranging from 0 to 3000 μg/kg at 19 h after TCDD exposure and time points ranging from 1.5 to 384 h after exposure to 100 μg/kg TCDD. Twelve of 13 genes responded to TCDD in at least one strain, and seven of these showed statistically significant inter-strain differences in the time course analysis (Aldh3a1, Cyp1a2, Cyp1b1, Cyp2a1, Fmo1, Nfe2l2 and Nqo1). Cyp2s1 did not respond to TCDD in either rat strain. Five genes exhibited biphasic responses to TCDD insult (Ahrr, Aldh3a1, Cyp1b1, Nfe2l2 and Nqo1), suggesting a secondary event, such as association with additional transcriptional modulators. Of the 12 genes that responded to TCDD during the dose–response analysis, none had an ED{sub 50} equivalent to that of Cyp1a1, the most sensitive gene in this study, while nine genes responded to doses at least 10–100 fold higher, in at least one strain (Ahrr (L–E), Aldh3a1 (both), Cyp1a2 (both), Cyp1b1 (both), Cyp2a1 (L–E), Inmt (both), Nfe2l2 (L–E), Nqo1 (L–E) and Tiparp (both)). These data shed new light on the association of the AHR target genes with TCDD toxicity, and in particular the seven genes exhibiting strain-specific differences represent strong candidate mediators of Type-II toxicities. - Highlights: • NanoString measured hepatic mRNA molecules following TCDD treatment. • TCDD-sensitive Long–Evans and TCDD-resistant Han/Wistar rats were compared. • Time courses and dose responses were analyzed for AHR-core gene changes. • 7 genes displayed inter-strain mRNA differences at times after TCDD exposure. • 2 of the AHR-core genes had significant inter-strain differences in their TCDD ED{sub 50}.« less

Functional analysis and transcriptional output of the Göttingen minipig genome.

PubMed

Heckel, Tobias; Schmucki, Roland; Berrera, Marco; Ringshandl, Stephan; Badi, Laura; Steiner, Guido; Ravon, Morgane; Küng, Erich; Kuhn, Bernd; Kratochwil, Nicole A; Schmitt, Georg; Kiialainen, Anna; Nowaczyk, Corinne; Daff, Hamina; Khan, Azinwi Phina; Lekolool, Isaac; Pelle, Roger; Okoth, Edward; Bishop, Richard; Daubenberger, Claudia; Ebeling, Martin; Certa, Ulrich

2015-11-14

In the past decade the Göttingen minipig has gained increasing recognition as animal model in pharmaceutical and safety research because it recapitulates many aspects of human physiology and metabolism. Genome-based comparison of drug targets together with quantitative tissue expression analysis allows rational prediction of pharmacology and cross-reactivity of human drugs in animal models thereby improving drug attrition which is an important challenge in the process of drug development. Here we present a new chromosome level based version of the Göttingen minipig genome together with a comparative transcriptional analysis of tissues with pharmaceutical relevance as basis for translational research. We relied on mapping and assembly of WGS (whole-genome-shotgun sequencing) derived reads to the reference genome of the Duroc pig and predict 19,228 human orthologous protein-coding genes. Genome-based prediction of the sequence of human drug targets enables the prediction of drug cross-reactivity based on conservation of binding sites. We further support the finding that the genome of Sus scrofa contains about ten-times less pseudogenized genes compared to other vertebrates. Among the functional human orthologs of these minipig pseudogenes we found HEPN1, a putative tumor suppressor gene. The genomes of Sus scrofa, the Tibetan boar, the African Bushpig, and the Warthog show sequence conservation of all inactivating HEPN1 mutations suggesting disruption before the evolutionary split of these pig species. We identify 133 Sus scrofa specific, conserved long non-coding RNAs (lncRNAs) in the minipig genome and show that these transcripts are highly conserved in the African pigs and the Tibetan boar suggesting functional significance. Using a new minipig specific microarray we show high conservation of gene expression signatures in 13 tissues with biomedical relevance between humans and adult minipigs. We underline this relationship for minipig and human liver where we could demonstrate similar expression levels for most phase I drug-metabolizing enzymes. Higher expression levels and metabolic activities were found for FMO1, AKR/CRs and for phase II drug metabolizing enzymes in minipig as compared to human. The variability of gene expression in equivalent human and minipig tissues is considerably higher in minipig organs, which is important for study design in case a human target belongs to this variable category in the minipig. The first analysis of gene expression in multiple tissues during development from young to adult shows that the majority of transcriptional programs are concluded four weeks after birth. This finding is in line with the advanced state of human postnatal organ development at comparative age categories and further supports the minipig as model for pediatric drug safety studies. Genome based assessment of sequence conservation combined with gene expression data in several tissues improves the translational value of the minipig for human drug development. The genome and gene expression data presented here are important resources for researchers using the minipig as model for biomedical research or commercial breeding. Potential impact of our data for comparative genomics, translational research, and experimental medicine are discussed.

Concomitant Ordering and Symmetry Lowering

ERIC Educational Resources Information Center

Boo, William O. J.; Mattern, Daniell L.

2008-01-01

Examples of concomitant ordering include magnetic ordering, Jahn-Teller cooperative ordering, electronic ordering, ionic ordering, and ordering of partially-filled sites. Concomitant ordering sets in when a crystal is cooled and always lowers the degree of symmetry of the crystal. Concomitant ordering concepts can also be productively applied to…

Apparel Research Network (ARN) Apparel Order Processing Module (AOPM). Application Program for Management of Special Measurement Clothing Orders

DTIC Science & Technology

1997-09-30

Screen, abandoning changes. APPAREL ORDER PROCESSING MODULE FIELD USER MANUAL Ordering Official Screens The Ordering Official Screens are provided for...currendy selected Ordering Official will appear on the Ordering Official Information Screen. APPAREL ORDER PROCESSING MODULE FIELD USER MANUAL Ordering Official

Avionics Simulation, Development and Software Engineering

NASA Technical Reports Server (NTRS)

Francis, Ronald C.; Settle, Gray; Tobbe, Patrick A.; Kissel, Ralph; Glaese, John; Blanche, Jim; Wallace, L. D.

2001-01-01

This monthly report summarizes the work performed under contract NAS8-00114 for Marshall Space Flight Center in the following tasks: 1) Purchase Order No. H-32831D, Task Order 001A, GPB Program Software Oversight; 2) Purchase Order No. H-32832D, Task Order 002, ISS EXPRESS Racks Software Support; 3) Purchase Order No. H-32833D, Task Order 003, SSRMS Math Model Integration; 4) Purchase Order No. H-32834D, Task Order 004, GPB Program Hardware Oversight; 5) Purchase Order No. H-32835D, Task Order 005, Electrodynamic Tether Operations and Control Analysis; 6) Purchase Order No. H-32837D, Task Order 007, SRB Command Receiver/Decoder; and 7) Purchase Order No. H-32838D, Task Order 008, AVGS/DART SW and Simulation Support

3 CFR 13557 - Executive Order 13557 of November 4, 2010. Providing an Order of Succession Within the Department...

Code of Federal Regulations, 2011 CFR

2011-01-01

... an Order of Succession Within the Department of Justice 13557 Order 13557 Presidential Documents Executive Orders Executive Order 13557 of November 4, 2010 EO 13557 Providing an Order of Succession Within... seq., it is hereby ordered that: Section 1. Order of Succession. Subject to the provisions of section...

Rules and tools that improved vaccines for children vaccine-ordering practices in Oregon: a 2010 pilot project.

PubMed

Hewett, Rafe; VanCuren, Anne; Trocio, Loralee; Beaudrault, Sara; Gund, Anona; Luther, Mimi; Groom, Holly

2013-01-01

This project's objective was to enhance efforts to improve vaccine-ordering efficiencies among targeted clinics using publicly purchased vaccines. Using an assessment of ordering behavior developed by the Centers for Disease Control and Prevention, we selected and trained immunization providers and assessed improvements in ordering behavior by comparing ordering patterns before and after the intervention. A total of 144 Vaccines for Children program providers in Oregon. We assessed 144 providers trained in the Economic Order Quantity process between January and November 2010. INTERVENTION (IF APPLICABLE): Providers were invited to participate in regional trainings. Trainings included assignment of ordering frequency and dissemination of tools to support adherence to the recommended ordering frequency. The percent increase in targeted clinics ordering according to recommended order frequency and the resulting decrease in orders placed, as an outcome of training and ordering tools. Only 35% of targeted providers were ordering according to the recommended ordering frequency before the project began. After completing training, utilizing ordering tools and ordering over a 7-month period, 78% of the targeted clinics were ordering according to the recommended frequency, a 120% increase in the number of clinics ordering with the recommended frequency. At baseline, targeted clinics placed 915 total vaccine orders over a 7-month period. After completing training and participating in the Economic Order Quantity process, only 645 orders were placed, a reduction of 30% . The initiative was successful in reducing the number of orders placed by Vaccines for Children providers in Oregon. A previous effort to reduce ordering, without the use of training or tools, did not achieve the same levels of provider compliance, suggesting that the addition of staff and development of tools were helpful in supporting behavior change and improving providers' ability to adhere to assigned order frequencies. Reducing order frequency results in more efficient vaccine ordering patterns and benefits vaccine distributors, Oregon Immunization Program staff, and provider staff.

3 CFR 13614 - Executive Order 13614 of May 21, 2012. Providing an Order of Succession Within the Environmental...

Code of Federal Regulations, 2013 CFR

2013-01-01

... Order of Succession Within the Environmental Protection Agency 13614 Order 13614 Presidential Documents Executive Orders Executive Order 13614 of May 21, 2012 EO 13614 Providing an Order of Succession Within the.... 3345 et seq. (the “Act”), it is hereby ordered that: Section 1. Order of Succession. Subject to the...

Evaluation of STAT medication ordering process in a community hospital.

PubMed

Abdelaziz, Hani; Richardson, Sandra; Walsh, Kim; Nodzon, Jessica; Schwartz, Barbara

2016-01-01

In most health care facilities, problems related to delays in STAT medication order processing time are of common concern. The purpose of this study was to evaluate processing time for STAT orders at Kimball Medical Center. All STAT orders were reviewed to determine processing time; order processing time was also stratified by physician order entry (physician entered (PE) orders vs. non-physician entered (NPE) orders). Collected data included medication ordered, indication, time ordered, time verified by pharmacist, time sent from pharmacy, and time charted as given to the patient. A total of 502 STAT orders were reviewed and 389 orders were included for analysis. Overall, median time was 29 minutes, IQR 16-63; p<0.0001.). The time needed to process NPE orders was significantly less than that needed for PE orders (median 27 vs. 34 minutes; p=0.026). In terms of NPE orders, the median total time required to process STAT orders for medications available in the Automated Dispensing Devices (ADM) was within 30 minutes, while that required to process orders for medications not available in the ADM was significantly greater than 30 minutes. For PE orders, the median total time required to process orders for medications available in the ADM (i.e., not requiring pharmacy involvement) was significantly greater than 30 minutes. [Median time = 34 minutes (p<0.001)]. We conclude that STAT order processing time may be improved by increasing the availability of medications in ADM, and pharmacy involvement in the verification process.

7 CFR 1218.12 - Order.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE BLUEBERRY PROMOTION, RESEARCH, AND INFORMATION ORDER Blueberry Promotion, Research, and Information Order Definitions § 1218.12 Order. Order...

7 CFR 1218.12 - Order.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE BLUEBERRY PROMOTION, RESEARCH, AND INFORMATION ORDER Blueberry Promotion, Research, and Information Order Definitions § 1218.12 Order. Order...

7 CFR 1218.12 - Order.

Code of Federal Regulations, 2012 CFR

2012-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE BLUEBERRY PROMOTION, RESEARCH, AND INFORMATION ORDER Blueberry Promotion, Research, and Information Order Definitions § 1218.12 Order. Order...

7 CFR 1218.12 - Order.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE BLUEBERRY PROMOTION, RESEARCH, AND INFORMATION ORDER Blueberry Promotion, Research, and Information Order Definitions § 1218.12 Order. Order...

7 CFR 1218.12 - Order.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE BLUEBERRY PROMOTION, RESEARCH, AND INFORMATION ORDER Blueberry Promotion, Research, and Information Order Definitions § 1218.12 Order. Order...

7 CFR 1216.16 - Order.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PEANUT PROMOTION, RESEARCH, AND INFORMATION ORDER Peanut Promotion, Research, and Information Order Definitions § 1216.16 Order. Order means...

7 CFR 1216.16 - Order.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PEANUT PROMOTION, RESEARCH, AND INFORMATION ORDER Peanut Promotion, Research, and Information Order Definitions § 1216.16 Order. Order means...

7 CFR 1280.113 - Order.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE LAMB PROMOTION, RESEARCH, AND INFORMATION ORDER Lamb Promotion, Research, and Information Order Definitions § 1280.113 Order. Order means an...

77 FR 4852 - Self-Regulatory Organizations; International Securities Exchange, LLC; Order Approving a Proposed...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-31

... order type, the legging order, is designed to increase the opportunities for a complex order resting on.... Description A complex order resting on ISE's complex order book may be executed either by: (i) Trading against an incoming complex order that is marketable against the resting complex order, or (ii) legging into...

An Analysis of the Order Cycle at Coast Guard Supply Center Curtis Bay, Maryland. How to Measure Customer Service.

DTIC Science & Technology

1994-12-01

Order Cycle ..... 20 2. Order Processing and the Information System .......... ................. 21 3. The Order Cycle at SCCB ...... ......... 21 v...order transmittal time, order processing time, order assembly time, stock availability, production time, and delivery time. CUSTOMER L7 2 I i u *r1...methods, inventory stocking policies, order processing procedures, transport modes, and scheduling methods [Ref. 15]. 20 2. Order Processing and the

Computerized Orders with Standardized Concentrations Decrease Dispensing Errors of Continuous Infusion Medications for Pediatrics

PubMed Central

Sowan, Azizeh K.; Vaidya, Vinay U.; Soeken, Karen L.; Hilmas, Elora

2010-01-01

OBJECTIVES The use of continuous infusion medications with individualized concentrations may increase the risk for errors in pediatric patients. The objective of this study was to evaluate the effect of computerized prescriber order entry (CPOE) for continuous infusions with standardized concentrations on frequency of pharmacy processing errors. In addition, time to process handwritten versus computerized infusion orders was evaluated and user satisfaction with CPOE as compared to handwritten orders was measured. METHODS Using a crossover design, 10 pharmacists in the pediatric satellite within a university teaching hospital were given test scenarios of handwritten and CPOE order sheets and asked to process infusion orders using the pharmacy system in order to generate infusion labels. Participants were given three groups of orders: five correct handwritten orders, four handwritten orders written with deliberate errors, and five correct CPOE orders. Label errors were analyzed and time to complete the task was recorded. RESULTS Using CPOE orders, participants required less processing time per infusion order (2 min, 5 sec ± 58 sec) compared with time per infusion order in the first handwritten order sheet group (3 min, 7 sec ± 1 min, 20 sec) and the second handwritten order sheet group (3 min, 26 sec ± 1 min, 8 sec), (p<0.01). CPOE eliminated all error types except wrong concentration. With CPOE, 4% of infusions processed contained errors, compared with 26% of the first group of handwritten orders and 45% of the second group of handwritten orders (p<0.03). Pharmacists were more satisfied with CPOE orders when compared with the handwritten method (p=0.0001). CONCLUSIONS CPOE orders saved pharmacists' time and greatly improved the safety of processing continuous infusions, although not all errors were eliminated. pharmacists were overwhelmingly satisfied with the CPOE orders PMID:22477811

Evaluation of STAT medication ordering process in a community hospital

PubMed Central

Walsh., Kim; Schwartz., Barbara

Background: In most health care facilities, problems related to delays in STAT medication order processing time are of common concern. Objective: The purpose of this study was to evaluate processing time for STAT orders at Kimball Medical Center. Methods: All STAT orders were reviewed to determine processing time; order processing time was also stratified by physician order entry (physician entered (PE) orders vs. non-physician entered (NPE) orders). Collected data included medication ordered, indication, time ordered, time verified by pharmacist, time sent from pharmacy, and time charted as given to the patient. Results: A total of 502 STAT orders were reviewed and 389 orders were included for analysis. Overall, median time was 29 minutes, IQR 16–63; p<0.0001.). The time needed to process NPE orders was significantly less than that needed for PE orders (median 27 vs. 34 minutes; p=0.026). In terms of NPE orders, the median total time required to process STAT orders for medications available in the Automated Dispensing Devices (ADM) was within 30 minutes, while that required to process orders for medications not available in the ADM was significantly greater than 30 minutes. For PE orders, the median total time required to process orders for medications available in the ADM (i.e., not requiring pharmacy involvement) was significantly greater than 30 minutes. [Median time = 34 minutes (p<0.001)]. Conclusion: We conclude that STAT order processing time may be improved by increasing the availability of medications in ADM, and pharmacy involvement in the verification process. PMID:27382418

3 CFR 13499 - Executive Order 13499 of February 5, 2009. Further Amendments to Executive Order 12835...

Code of Federal Regulations, 2010 CFR

2010-01-01

... 3 The President 1 2010-01-01 2010-01-01 false Executive Order 13499 of February 5, 2009. Further Amendments to Executive Order 12835, Establishment of the National Economic Council 13499 Order 13499 Presidential Documents Executive Orders Executive Order 13499 of February 5, 2009 EO 13499 Further Amendments to Executive Order 12835, Establishmen...

3 CFR 13500 - Executive Order 13500 of February 5, 2009. Further Amendments to Executive Order 12859...

Code of Federal Regulations, 2010 CFR

2010-01-01

... 3 The President 1 2010-01-01 2010-01-01 false Executive Order 13500 of February 5, 2009. Further Amendments to Executive Order 12859, Establishment of the Domestic Policy Council 13500 Order 13500 Presidential Documents Executive Orders Executive Order 13500 of February 5, 2009 EO 13500 Further Amendments to Executive Order 12859, Establishment...

14 CFR 13.20 - Orders of compliance, cease and desist orders, orders of denial, and other orders.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Orders of compliance, cease and desist orders, orders of denial, and other orders. 13.20 Section 13.20 Aeronautics and Space FEDERAL AVIATION... 1982 as amended by the Airport and Airway Safety and Capacity Expansion Act of 1987. This section does...

14 CFR 13.20 - Orders of compliance, cease and desist orders, orders of denial, and other orders.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Orders of compliance, cease and desist orders, orders of denial, and other orders. 13.20 Section 13.20 Aeronautics and Space FEDERAL AVIATION... 1982 as amended by the Airport and Airway Safety and Capacity Expansion Act of 1987. This section does...

Order information and free recall: evaluating the item-order hypothesis.

PubMed

Mulligan, Neil W; Lozito, Jeffrey P

2007-05-01

The item-order hypothesis proposes that order information plays an important role in recall from long-term memory, and it is commonly used to account for the moderating effects of experimental design in memory research. Recent research (Engelkamp, Jahn, & Seiler, 2003; McDaniel, DeLosh, & Merritt, 2000) raises questions about the assumptions underlying the item-order hypothesis. Four experiments tested these assumptions by examining the relationship between free recall and order memory for lists of varying length (8, 16, or 24 unrelated words or pictures). Some groups were given standard free-recall instructions, other groups were explicitly instructed to use order information in free recall, and other groups were given free-recall tests intermixed with tests of order memory (order reconstruction). The results for short lists were consistent with the assumptions of the item-order account. For intermediate-length lists, explicit order instructions and intermixed order tests made recall more reliant on order information, but under standard conditions, order information played little role in recall. For long lists, there was little evidence that order information contributed to recall. In sum, the assumptions of the item-order account held for short lists, received mixed support with intermediate lists, and received no support for longer lists.

Regularities and irregularities in order flow data

NASA Astrophysics Data System (ADS)

Theissen, Martin; Krause, Sebastian M.; Guhr, Thomas

2017-11-01

We identify and analyze statistical regularities and irregularities in the recent order flow of different NASDAQ stocks, focusing on the positions where orders are placed in the order book. This includes limit orders being placed outside of the spread, inside the spread and (effective) market orders. Based on the pairwise comparison of the order flow of different stocks, we perform a clustering of stocks into groups with similar behavior. This is useful to assess systemic aspects of stock price dynamics. We find that limit order placement inside the spread is strongly determined by the dynamics of the spread size. Most orders, however, arrive outside of the spread. While for some stocks order placement on or next to the quotes is dominating, deeper price levels are more important for other stocks. As market orders are usually adjusted to the quote volume, the impact of market orders depends on the order book structure, which we find to be quite diverse among the analyzed stocks as a result of the way limit order placement takes place.

Effects of computerized prescriber order entry on pharmacy order-processing time.

PubMed

Wietholter, Jon; Sitterson, Susan; Allison, Steven

2009-08-01

The effect of computerized prescriber order entry (CPOE) on the efficiency of medication-order-processing time was evaluated. This study was conducted at a 761-bed, tertiary care hospital. A total of 2988 medication orders were collected and analyzed before (n = 1488) and after CPOE implementation (n = 1500). Data analyzed included the time the prescriber ordered the medication, the time the pharmacy received the order, and the time the order was completed by a pharmacist. The mean order-processing time before CPOE implementation was 115 minutes from prescriber composition to pharmacist verification. After CPOE implementation, the mean order-processing time was reduced to 3 minutes (p < 0.0001). The time that an order was received by the pharmacy to the time it was verified by a pharmacist was reduced from 31 minutes before CPOE implementation to 3 minutes after CPOE implementation (p < 0.0001). The implementation of CPOE reduced the order-processing time (from order composition to verification) by 97%. Additionally, pharmacy-specific order-processing time (from order receipt in the pharmacy to pharmacist verification) was reduced by 90%. This reduction in order-processing time improves patient care by shortening the interval between physician prescribing and medication availability and may allow pharmacists to explore opportunities for enhanced clinical activities that will further positively impact patient care. CPOE implementation reduced the mean pharmacy order-processing time from composition to verification by 97%. After CPOE implementation, a new medication order was verified as appropriate by a pharmacist in three minutes, on average.

Reduction in chemotherapy order errors with computerized physician order entry.

PubMed

Meisenberg, Barry R; Wright, Robert R; Brady-Copertino, Catherine J

2014-01-01

To measure the number and type of errors associated with chemotherapy order composition associated with three sequential methods of ordering: handwritten orders, preprinted orders, and computerized physician order entry (CPOE) embedded in the electronic health record. From 2008 to 2012, a sample of completed chemotherapy orders were reviewed by a pharmacist for the number and type of errors as part of routine performance improvement monitoring. Error frequencies for each of the three distinct methods of composing chemotherapy orders were compared using statistical methods. The rate of problematic order sets-those requiring significant rework for clarification-was reduced from 30.6% with handwritten orders to 12.6% with preprinted orders (preprinted v handwritten, P < .001) to 2.2% with CPOE (preprinted v CPOE, P < .001). The incidence of errors capable of causing harm was reduced from 4.2% with handwritten orders to 1.5% with preprinted orders (preprinted v handwritten, P < .001) to 0.1% with CPOE (CPOE v preprinted, P < .001). The number of problem- and error-containing chemotherapy orders was reduced sequentially by preprinted order sets and then by CPOE. CPOE is associated with low error rates, but it did not eliminate all errors, and the technology can introduce novel types of errors not seen with traditional handwritten or preprinted orders. Vigilance even with CPOE is still required to avoid patient harm.

75 FR 14438 - PPL Montana, LLC; Notice of Petition for Declaratory Order

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-25

..., 68 FR 49,846 (Aug. 19, 2003), FERC Stats. & Regs ] 31,146 (2003) (Order No. 2003); order on reh'g, Order No. 2003-A, 69 FR 15,932 (Mar. 26, 2004), FERC Stats. & Regs. 31,160, at P 531 (2004) (Order No. 2003-A); order on reh'g, Order No. 2003-B, 70 FR 265 (Jan. 4, 2005) (Order No. 2003-B) FERC Stats...

78 FR 74206 - Self-Regulatory Organizations; The NASDAQ Stock Market LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-12-10

...-(x) for sell orders and the reference price + (x) for buy orders).\\4\\ Upon receipt of a new order...) for buy orders or the last price at which the order is posted whichever is higher for a buy order or..., either the current Threshold Price of the order or an updated NBB for buy orders or the NBO for sell...

The adaptive nature of liquidity taking in limit order books

NASA Astrophysics Data System (ADS)

Taranto, D. E.; Bormetti, G.; Lillo, F.

2014-06-01

In financial markets, the order flow, defined as the process assuming value one for buy market orders and minus one for sell market orders, displays a very slowly decaying autocorrelation function. Since orders impact prices, reconciling the persistence of the order flow with market efficiency is a subtle issue. A possible solution is provided by asymmetric liquidity, which states that the impact of a buy or sell order is inversely related to the probability of its occurrence. We empirically find that when the order flow predictability increases in one direction, the liquidity in the opposite side decreases, but the probability that a trade moves the price decreases significantly. While the last mechanism is able to counterbalance the persistence of order flow and restore efficiency and diffusivity, the first acts in the opposite direction. We introduce a statistical order book model where the persistence of the order flow is mitigated by adjusting the market order volume to the predictability of the order flow. The model reproduces the diffusive behaviour of prices at all time scales without fine-tuning the values of parameters, as well as the behaviour of most order book quantities as a function of the local predictability of the order flow.

Design of multivariable feedback control systems via spectral assignment using reduced-order models and reduced-order observers

NASA Technical Reports Server (NTRS)

Mielke, R. R.; Tung, L. J.; Carraway, P. I., III

1984-01-01

The feasibility of using reduced order models and reduced order observers with eigenvalue/eigenvector assignment procedures is investigated. A review of spectral assignment synthesis procedures is presented. Then, a reduced order model which retains essential system characteristics is formulated. A constant state feedback matrix which assigns desired closed loop eigenvalues and approximates specified closed loop eigenvectors is calculated for the reduced order model. It is shown that the eigenvalue and eigenvector assignments made in the reduced order system are retained when the feedback matrix is implemented about the full order system. In addition, those modes and associated eigenvectors which are not included in the reduced order model remain unchanged in the closed loop full order system. The full state feedback design is then implemented by using a reduced order observer. It is shown that the eigenvalue and eigenvector assignments of the closed loop full order system rmain unchanged when a reduced order observer is used. The design procedure is illustrated by an actual design problem.

Design of multivariable feedback control systems via spectral assignment using reduced-order models and reduced-order observers

NASA Technical Reports Server (NTRS)

Mielke, R. R.; Tung, L. J.; Carraway, P. I., III

1985-01-01

The feasibility of using reduced order models and reduced order observers with eigenvalue/eigenvector assignment procedures is investigated. A review of spectral assignment synthesis procedures is presented. Then, a reduced order model which retains essential system characteristics is formulated. A constant state feedback matrix which assigns desired closed loop eigenvalues and approximates specified closed loop eigenvectors is calculated for the reduced order model. It is shown that the eigenvalue and eigenvector assignments made in the reduced order system are retained when the feedback matrix is implemented about the full order system. In addition, those modes and associated eigenvectors which are not included in the reduced order model remain unchanged in the closed loop full order system. The fulll state feedback design is then implemented by using a reduced order observer. It is shown that the eigenvalue and eigenvector assignments of the closed loop full order system remain unchanged when a reduced order observer is used. The design procedure is illustrated by an actual design problem.

An Investigation of the Repair Cycle for H-53 and H-60 Helicopter Main Gearboxes - Physical Movement and Information Flows

DTIC Science & Technology

1989-09-01

15 The Pipeline . . 17 The Repair Cycle 20 The Order Cycle ard Order Processing 24 Summary . . . . . . . . . . . 27 III. Methodology...cycles, and order processing . The literature is found in business logistics books, business logistics periodicals, and military periodicals. 14 II...differences and problems previously outlined (1:19). The Order Cycle and Order Processing The Nature of the Order Cycle and Order Processing . Order

Order flow dynamics around extreme price changes on an emerging stock market

NASA Astrophysics Data System (ADS)

Mu, Guo-Hua; Zhou, Wei-Xing; Chen, Wei; Kertész, János

2010-07-01

We study the dynamics of order flows around large intraday price changes using ultra-high-frequency data from the Shenzhen Stock Exchange. We find a significant reversal of price for both intraday price decreases and increases with a permanent price impact. The volatility, the volume of different types of orders, the bid-ask spread and the volume imbalance increase before the extreme events and decay slowly as a power law, which forms a well-established peak. The volume of buy market orders increases faster and the corresponding peak appears earlier than for sell market orders around positive events, while the volume peak of sell market orders leads buy market orders in the magnitude and time around negative events. When orders are divided into four groups according to their aggressiveness, we find that the behaviors of order volume and order number are similar, except for buy limit orders and canceled orders that the peak of order number postpones 2 min later after the peak of order volume, implying that investors placing large orders are more informed and play a central role in large price fluctuations. We also study the relative rates of different types of orders and find differences in the dynamics of relative rates between buy orders and sell orders and between individual investors and institutional investors. There is evidence that institutions behave very differently from individuals and that they have more aggressive strategies. Combining these findings, we conclude that institutional investors are better informed and play a more influential role in driving large price fluctuations.

76 FR 23334 - Public Land Order No. 7763; Partial Revocation of Public Land Order No. 3708; Alaska

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-26

...] Public Land Order No. 7763; Partial Revocation of Public Land Order No. 3708; Alaska AGENCY: Bureau of Land Management, Interior. ACTION: Public Land Order. SUMMARY: This order revokes a Public Land Order... all forms of appropriation under the public land laws, including the mining laws, for the protection...

75 FR 63802 - Action Affecting Export Privileges; Parto Abgardan Cooling Towers Co.

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-18

... to prevent evasion, certain types of orders under [Part 766] may be made applicable not only to the... order to prevent evasion of that denial order, the Assistant Secretary shall issue or amend the order... the Denial Order is justified in order to prevent evasion of that Order. I find that BIS has presented...

Second-order cosmological perturbations. I. Produced by scalar-scalar coupling in synchronous gauge

NASA Astrophysics Data System (ADS)

Wang, Bo; Zhang, Yang

2017-11-01

We present a systematic study of the 2nd-order scalar, vector, and tensor metric perturbations in the Einstein-de Sitter Universe in synchronous coordinates. For the scalar-scalar coupling between 1st-order perturbations, we decompose the 2nd-order perturbed Einstein equation into the respective field equations of 2nd-order scalar, vector, and tensor perturbations, and obtain their solutions with general initial conditions. In particular, the decaying modes of solution are included, the 2nd-order vector is generated even if the 1st-order vector is absent, and the solution of the 2nd-order tensor corrects that in literature. We perform general synchronous-to-synchronous gauge transformations up to 2nd order generated by a 1st-order vector field ξ(1 )μ and a 2nd-order ξ(2 )μ . All the residual gauge modes of 2nd-order metric perturbations and density contrast are found, and their number is substantially reduced when the transformed 3-velocity of dust is set to zero. Moreover, we show that only ξ(2 )μ is effective in carrying out 2nd-order transformations that we consider, because ξ(1 )μ has been used in obtaining the 1st-order perturbations. Holding the 1st-order perturbations fixed, the transformations by ξ(2 )μ on the 2nd-order perturbations have the same structure as those by ξ(1 )μ on the 1st-order perturbations.

Investigating local network interactions underlying first- and second-order processing.

PubMed

Ellemberg, Dave; Allen, Harriet A; Hess, Robert F

2004-01-01

We compared the spatial lateral interactions for first-order cues to those for second-order cues, and investigated spatial interactions between these two types of cues. We measured the apparent modulation depth of a target Gabor at fixation, in the presence and the absence of horizontally flanking Gabors. The Gabors' gratings were either added to (first-order) or multiplied with (second-order) binary 2-D noise. Apparent "contrast" or modulation depth (i.e., the perceived difference between the high and low luminance regions for the first-order stimulus, or between the high and low contrast regions for the second-order stimulus) was measured with a modulation depth-matching paradigm. For each observer, the first- and second-order Gabors were equated for apparent modulation depth without the flankers. Our results indicate that at the smallest inter-element spacing, the perceived reduction in modulation depth is significantly smaller for the second-order than for the first-order stimuli. Further, lateral interactions operate over shorter distances and the spatial frequency and orientation tuning of the suppression effect are broader for second- than first-order stimuli. Finally, first- and second-order information interact in an asymmetrical fashion; second-order flankers do not reduce the apparent modulation depth of the first-order target, whilst first-order flankers reduce the apparent modulation depth of the second-order target.

Second-order singular pertubative theory for gravitational lenses

NASA Astrophysics Data System (ADS)

Alard, C.

2018-03-01

The extension of the singular perturbative approach to the second order is presented in this paper. The general expansion to the second order is derived. The second-order expansion is considered as a small correction to the first-order expansion. Using this approach, it is demonstrated that in practice the second-order expansion is reducible to a first order expansion via a re-definition of the first-order pertubative fields. Even if in usual applications the second-order correction is small the reducibility of the second-order expansion to the first-order expansion indicates a potential degeneracy issue. In general, this degeneracy is hard to break. A useful and simple second-order approximation is the thin source approximation, which offers a direct estimation of the correction. The practical application of the corrections derived in this paper is illustrated by using an elliptical NFW lens model. The second-order pertubative expansion provides a noticeable improvement, even for the simplest case of thin source approximation. To conclude, it is clear that for accurate modelization of gravitational lenses using the perturbative method the second-order perturbative expansion should be considered. In particular, an evaluation of the degeneracy due to the second-order term should be performed, for which the thin source approximation is particularly useful.

76 FR 38206 - Public Land Order No. 7772; Partial Revocation of the Executive Order dated April 17, 1926; Idaho

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-29

... (IDI-35073)] Public Land Order No. 7772; Partial Revocation of the Executive Order dated April 17, 1926; Idaho AGENCY: Bureau of Land Management, Interior. ACTION: Public Land Order. SUMMARY: This order partially revokes a withdrawal created by an Executive Order insofar as it affects 369.68 acres of public...

78 FR 28894 - Public Land Order No. 7814; Partial Revocation of Bureau of Reclamation Order Dated July 11, 1955...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-16

... DEPARTMENT OF THE INTERIOR Bureau of Land Management [NEW 149341 and NEW 179095] Public Land Order No. 7814; Partial Revocation of Bureau of Reclamation Order Dated July 11, 1955, and Transfer of... Land Order. SUMMARY: This order revokes in-part a withdrawal created by a Bureau of Reclamation Order...

Apparel Research Network (ARN); Apparel Order Processing Module (AOPM): Field User Manual, Version 1

DTIC Science & Technology

1997-09-30

changes. Cancel Button Closes the Site Information Screen, abandoning changes. APPAREL ORDER PROCESSING MODULE FIELD USER MANUAL Ordering Official...on the Ordering Official Information Screen. APPAREL ORDER PROCESSING MODULE FIELD USER MANUAL Ordering Official Information Screen (Jjj

Order-splitting and long-memory in an order-driven market

NASA Astrophysics Data System (ADS)

Yamamoto, R.; LeBaron, B.

2010-01-01

Recent empirical research has documented long-memories of trading volume, volatility, and order-signs in stock markets. We conjecture that traders' order-splitting is related to these empirical features. This study conducts simulations on an order-driven economy where agents split their orders into small pieces and execute piece by piece to reduce price impact. We demonstrate that we can replicate the long-memories in our order-splitting economy and conclude that order-splitting can be a possible cause for these empirical properties.

A simple smoothness indicator for the WENO scheme with adaptive order

NASA Astrophysics Data System (ADS)

Huang, Cong; Chen, Li Li

2018-01-01

The fifth order WENO scheme with adaptive order is competent for solving hyperbolic conservation laws, its reconstruction is a convex combination of a fifth order linear reconstruction and three third order linear reconstructions. Note that, on uniform mesh, the computational cost of smoothness indicator for fifth order linear reconstruction is comparable with the sum of ones for three third order linear reconstructions, thus it is too heavy; on non-uniform mesh, the explicit form of smoothness indicator for fifth order linear reconstruction is difficult to be obtained, and its computational cost is much heavier than the one on uniform mesh. In order to overcome these problems, a simple smoothness indicator for fifth order linear reconstruction is proposed in this paper.

76 FR 67238 - Self-Regulatory Organizations; BATS Exchange, Inc.; Order Approving Proposed Rule Change by BATS...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-31

...'' or ``MOO'' order, ``Limit-On-Open'' or ``LOO'' order, and a ``Late-Limit-On-Open'' or ``LLOO'' order... Rule 11.23(a)(8) defines ``Eligible Auction Orders'' as any MOO, LOO, LLOO, MOC, LOC, or LLOC order...

Sixth- and eighth-order Hermite integrator for N-body simulations

NASA Astrophysics Data System (ADS)

Nitadori, Keigo; Makino, Junichiro

2008-10-01

We present sixth- and eighth-order Hermite integrators for astrophysical N-body simulations, which use the derivatives of accelerations up to second-order ( snap) and third-order ( crackle). These schemes do not require previous values for the corrector, and require only one previous value to construct the predictor. Thus, they are fairly easy to implement. The additional cost of the calculation of the higher-order derivatives is not very high. Even for the eighth-order scheme, the number of floating-point operations for force calculation is only about two times larger than that for traditional fourth-order Hermite scheme. The sixth-order scheme is better than the traditional fourth-order scheme for most cases. When the required accuracy is very high, the eighth-order one is the best. These high-order schemes have several practical advantages. For example, they allow a larger number of particles to be integrated in parallel than the fourth-order scheme does, resulting in higher execution efficiency in both general-purpose parallel computers and GRAPE systems.

Adaptive Optics Analysis of Visual Benefit with Higher-order Aberrations Correction of Human Eye - Poster Paper

NASA Astrophysics Data System (ADS)

Xue, Lixia; Dai, Yun; Rao, Xuejun; Wang, Cheng; Hu, Yiyun; Liu, Qian; Jiang, Wenhan

2008-01-01

Higher-order aberrations correction can improve visual performance of human eye to some extent. To evaluate how much visual benefit can be obtained with higher-order aberrations correction we developed an adaptive optics vision simulator (AOVS). Dynamic real time optimized modal compensation was used to implement various customized higher-order ocular aberrations correction strategies. The experimental results indicate that higher-order aberrations correction can improve visual performance of human eye comparing with only lower-order aberration correction but the improvement degree and higher-order aberration correction strategy are different from each individual. Some subjects can acquire great visual benefit when higher-order aberrations were corrected but some subjects acquire little visual benefit even though all higher-order aberrations were corrected. Therefore, relative to general lower-order aberrations correction strategy, customized higher-order aberrations correction strategy is needed to obtain optimal visual improvement for each individual. AOVS provides an effective tool for higher-order ocular aberrations optometry for customized ocular aberrations correction.

76 FR 72469 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-23

...-lot'' order is an order for a quantity that is less than 100. A ``mixed-lot'' order is an order for a... mixed-lot order) are processed in the same manner as are round-lot orders, except (i) If an incoming odd... mixed-lot orders of HOLDRS in accordance with Rule 52.8, as described above. However, the prospectuses...

Analysis of Critical Parts and Materials

DTIC Science & Technology

1980-12-01

1 1 1% 1% 1% 1% Large Orders Manual Ordering of Some Critical Parts Order Spares with Original Order Incentives Belter Capital Investment...demand 23 Large orders 24 Long lead procurement funding (including raw materials, facility funding) 25 Manpower analysis and training 26 Manual ... ordering of some critical parts 27 More active role in schedule negotiation 28 Multiple source procurements 29 Multi-year program funding 30 Order

Limit-order book resiliency after effective market orders: spread, depth and intensity

NASA Astrophysics Data System (ADS)

Xu, Hai-Chuan; Chen, Wei; Xiong, Xiong; Zhang, Wei; Zhou, Wei-Xing; Stanley, H. Eugene

2017-07-01

In order-driven markets, limit-order book (LOB) resiliency is an important microscopic indicator of market quality when the order book is hit by a liquidity shock and plays an essential role in the design of optimal submission strategies of large orders. However, the evolutionary behavior of LOB resilience around liquidity shocks is not well understood empirically. Using order flow data sets of Chinese stocks, we quantify and compare the LOB dynamics characterized by the bid-ask spread, the LOB depth and the order intensity surrounding effective market orders with different aggressiveness. We find that traders are more likely to submit effective market orders when the spreads are relatively low, the same-side depth is high, and the opposite-side depth is low. Such phenomenon is especially significant when the initial spread is 1 tick. Although the resiliency patterns show obvious diversity after different types of market orders, the spread and depth can return to the sample average within 20 best limit updates. The price resiliency behavior is dominant following aggressive market buy orders, while the price continuation behavior is dominant following less-aggressive market sell orders. Moreover, the resiliency stimulus of buy-sell shock is asymmetrical. The intensities of limit sell orders after market buy orders’ shock are always higher than the intensities of limit buy orders after market sell orders’ shock. The resiliency behavior of spread and depth is linked to limit order intensity.

Power-law tails in the distribution of order imbalance

NASA Astrophysics Data System (ADS)

Zhang, Ting; Gu, Gao-Feng; Xu, Hai-Chuan; Xiong, Xiong; Chen, Wei; Zhou, Wei-Xing

2017-10-01

We investigate the probability distribution of order imbalance calculated from the order flow data of 43 Chinese stocks traded on the Shenzhen Stock Exchange. Two definitions of order imbalance are considered based on the order number and the order size. We find that the order imbalance distributions of individual stocks have power-law tails. However, the tail index fluctuates remarkably from stock to stock. We also investigate the distributions of aggregated order imbalance of all stocks at different timescales Δt. We find no clear trend in the tail index with respect Δt. All the analyses suggest that the distributions of order imbalance are asymmetric.

First-order inflation

NASA Technical Reports Server (NTRS)

Kolb, Edward W.

1991-01-01

In the original proposal, inflation occurred in the process of a strongly first-order phase transition. This model was soon demonstrated to be fatally flawed. Subsequent models for inflation involved phase transitions that were second-order, or perhaps weakly first-order; some even involved no phase transition at all. Recently the possibility of inflation during a strongly first-order phase transition has been revived. In this talk I will discuss some models for first-order inflation, and emphasize unique signatures that result if inflation is realized in a first-order transition. Before discussing first-order inflation, I will briefly review some of the history of inflation to demonstrate how first-order inflation differs from other models.

46 CFR 5.567 - Order.

Code of Federal Regulations, 2010 CFR

2010-10-01

...-PERSONNEL ACTION Hearings § 5.567 Order. (a) The Administrative Law Judge enters an order which recites the disposition of the case. When the finding is not proved, the Administrative Law Judge issues an order... Law Judge may order an admonition, suspension with or without probation, or revocation. (b) The order...

75 FR 80872 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-23

... which it handles and executes odd lot and mixed lot orders.\\3\\ If CBSX is not displaying the NBBO and... mixed lot orders will be handled and executed in a more consistent manner with round lot orders. \\3\\ A... lot'' order is an order for a quantity that is less than 100. A ``mixed lot'' order is an order for a...

Protective orders: questions and conundrums.

PubMed

Logan, T K; Shannon, Lisa; Walker, Robert; Faragher, Teri Marie

2006-07-01

Current media portrayal of protective orders is often negative, focusing on weaknesses in how protective orders are obtained and enforced. This review of research findings on protective orders examines issues and suggests areas in need of future research to clarify and improve public policy. More specifically, this review has five main objectives: (a) to provide background information about partner violence and the need for protective orders; (b) to describe what protective orders are, how many women obtain them, and the advantages and disadvantages of obtaining protective orders; (c) to examine characteristics of women who seek protective orders; (d) to explore research on whether protective orders actually increase women's safety; and (e) to highlight opportunities and gaps in the practice and research literature regarding the use of protective orders for women with violent partners or ex-partners.

Extending High-Order Flux Operators on Spherical Icosahedral Grids and Their Applications in the Framework of a Shallow Water Model

NASA Astrophysics Data System (ADS)

Zhang, Yi

2018-01-01

This study extends a set of unstructured third/fourth-order flux operators on spherical icosahedral grids from two perspectives. First, the fifth-order and sixth-order flux operators of this kind are further extended, and the nominally second-order to sixth-order operators are then compared based on the solid body rotation and deformational flow tests. Results show that increasing the nominal order generally leads to smaller absolute errors. Overall, the standard fifth-order scheme generates the smallest errors in limited and unlimited tests, although it does not enhance the convergence rate. Even-order operators show higher limiter sensitivity than the odd-order operators. Second, a triangular version of these high-order operators is repurposed for transporting the potential vorticity in a space-time-split shallow water framework. Results show that a class of nominally third-order upwind-biased operators generates better results than second-order and fourth-order counterparts. The increase of the potential enstrophy over time is suppressed owing to the damping effect. The grid-scale noise in the vorticity is largely alleviated, and the total energy remains conserved. Moreover, models using high-order operators show smaller numerical errors in the vorticity field because of a more accurate representation of the nonlinear Coriolis term. This improvement is especially evident in the Rossby-Haurwitz wave test, in which the fluid is highly rotating. Overall, high-order flux operators with higher damping coefficients, which essentially behave like the Anticipated Potential Vorticity Method, present better results.

The position profiles of order cancellations in an emerging stock market

NASA Astrophysics Data System (ADS)

Gu, Gao-Feng; Xiong, Xiong; Ren, Fei; Zhou, Wei-Xing; Zhang, Wei

2013-04-01

Order submission and cancellation are two constituent actions of stock trading behaviors in order-driven markets. Order submission dynamics has been extensively studied for different markets, while order cancellation dynamics is less understood. There are two positions associated with a cancellation, that is, the price level in the limit-order book (LOB) and the position in the queue at each price level. We study the profiles of these two order cancellation positions through rebuilding the limit-order book using the order flow data of 23 liquid stocks traded on the Shenzhen Stock Exchange in the year 2003. We find that the profiles of relative price levels where cancellations occur obey a log-normal distribution. After normalizing the relative price level by removing the factor of order numbers stored at the price level, we find that the profiles exhibit a power-law scaling behavior on the right tails for both buy and sell orders. When focusing on the order cancellation positions in the queue at each price level, we find that the profiles increase rapidly in the front of the queue, and then fluctuate around a constant value till the end of the queue. These profiles are similar for different stocks. In addition, the profiles of cancellation positions can be fitted by an exponent function for both buy and sell orders. These two kinds of cancellation profiles seem universal for different stocks investigated and exhibit minor asymmetry between buy and sell orders. Our empirical findings shed new light on the order cancellation dynamics and pose constraints on the construction of order-driven stock market models.

How do I obtain CERES data?

Atmospheric Science Data Center

2017-10-12

Order online ASDC Web Ordering Tool data available for ftp download. Order online CERES Subsetter Ordering Page data available for ftp download. Order online Earthdata Search Tool data available for download. Download the ...

78 FR 3934 - Self-Regulatory Organizations; International Securities Exchange, LLC; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-17

... Symbols, 2) increase the maker fee for complex orders that trade against Priority Customer complex orders... provides volume-based tiered rebates for Priority Customer complex orders in the Select Symbols (excluding... orders trade with non-Priority Customer orders in the complex order book. In the Select Symbols, the...

19 CFR 210.76 - Modification or rescission of exclusion orders, cease and desist orders, and consent orders.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 3 2010-04-01 2010-04-01 false Modification or rescission of exclusion orders, cease and desist orders, and consent orders. 210.76 Section 210.76 Customs Duties UNITED STATES INTERNATIONAL TRADE COMMISSION INVESTIGATIONS OF UNFAIR PRACTICES IN IMPORT TRADE ADJUDICATION AND ENFORCEMENT...

15 CFR 766.23 - Related persons.

Code of Federal Regulations, 2010 CFR

2010-01-01

... PROCEEDINGS § 766.23 Related persons. (a) General. In order to prevent evasion, certain types of orders under... applicable to that person in order to prevent evasion of the order, BIS shall, except in an ex parte... respondent finds that the order should be made applicable to that person in order to prevent evasion of the...

78 FR 71688 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Order Approving a...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-11-29

... orders.\\10\\ In addition, because CBOE's electronic complex order execution systems, the Complex Order..., ``Minimum Increments for Bids and Offers,'' to establish a minimum quoting increment for complex orders. The... 6.42(4) provides that bids and offers on complex orders may be expressed in any increment regardless...

Binocular Combination of Second-Order Stimuli

PubMed Central

Zhou, Jiawei; Liu, Rong; Zhou, Yifeng; Hess, Robert F.

2014-01-01

Phase information is a fundamental aspect of visual stimuli. However, the nature of the binocular combination of stimuli defined by modulations in contrast, so-called second-order stimuli, is presently not clear. To address this issue, we measured binocular combination for first- (luminance modulated) and second-order (contrast modulated) stimuli using a binocular phase combination paradigm in seven normal adults. We found that the binocular perceived phase of second-order gratings depends on the interocular signal ratio as has been previously shown for their first order counterparts; the interocular signal ratios when the two eyes were balanced was close to 1 in both first- and second-order phase combinations. However, second-order combination is more linear than previously found for first-order combination. Furthermore, binocular combination of second-order stimuli was similar regardless of whether the carriers in the two eyes were correlated, anti-correlated, or uncorrelated. This suggests that, in normal adults, the binocular phase combination of second-order stimuli occurs after the monocular extracting of the second-order modulations. The sensory balance associated with this second-order combination can be obtained from binocular phase combination measurements. PMID:24404180

Attempt to generalize fractional-order electric elements to complex-order ones

NASA Astrophysics Data System (ADS)

Si, Gangquan; Diao, Lijie; Zhu, Jianwei; Lei, Yuhang; Zhang, Yanbin

2017-06-01

The complex derivative {D}α +/- {{j}β }, with α, β \\in R+ is a generalization of the concept of integer derivative, where α=1, β=0. Fractional-order electric elements and circuits are becoming more and more attractive. In this paper, the complex-order electric elements concept is proposed for the first time, and the complex-order elements are modeled and analyzed. Some interesting phenomena are found that the real part of the order affects the phase of output signal, and the imaginary part affects the amplitude for both the complex-order capacitor and complex-order memristor. More interesting is that the complex-order capacitor can do well at the time of fitting electrochemistry impedance spectra. The complex-order memristor is also analyzed. The area inside the hysteresis loops increases with the increasing of the imaginary part of the order and decreases with the increasing of the real part. Some complex case of complex-order memristors hysteresis loops are analyzed at last, whose loop has touching points beyond the origin of the coordinate system.

Use of Order Sets in Inpatient Computerized Provider Order Entry Systems: A Comparative Analysis of Usage Patterns at Seven Sites

PubMed Central

Wright, Adam; Feblowitz, Joshua C.; Pang, Justine E.; Carpenter, James D.; Krall, Michael A.; Middleton, Blackford; Sittig, Dean F.

2012-01-01

Background Many computerized provider order entry (CPOE) systems include the ability to create electronic order sets: collections of clinically-related orders grouped by purpose. Order sets promise to make CPOE systems more efficient, improve care quality and increase adherence to evidence-based guidelines. However, the development and implementation of order sets can be expensive and time-consuming and limited literature exists about their utilization. Methods Based on analysis of order set usage logs from a diverse purposive sample of seven sites with commercially- and internally-developed inpatient CPOE systems, we developed an original order set classification system. Order sets were categorized across seven non-mutually exclusive axes: admission/discharge/transfer (ADT), perioperative, condition-specific, task-specific, service-specific, convenience, and personal. In addition, 731 unique subtypes were identified within five axes: four in ADT (S=4), three in perioperative, 144 in condition-specific, 513 in task-specific, and 67 in service-specific. Results Order sets (n=1,914) were used a total of 676,142 times at the participating sites during a one-year period. ADT and perioperative order sets accounted for 27.6% and 24.2% of usage respectively. Peripartum/labor, chest pain/Acute Coronary Syndrome/Myocardial Infarction and diabetes order sets accounted for 51.6% of condition-specific usage. Insulin, angiography/angioplasty and arthroplasty order sets accounted for 19.4% of task-specific usage. Emergency/trauma, Obstetrics/Gynecology/Labor Delivery and anesthesia accounted for 32.4% of service-specific usage. Overall, the top 20% of order sets accounted for 90.1% of all usage. Additional salient patterns are identified and described. Conclusion We observed recurrent patterns in order set usage across multiple sites as well as meaningful variations between sites. Vendors and institutional developers should identify high-value order set types through concrete data analysis in order to optimize the resources devoted to development and implementation. PMID:22819199

Second-order discrete Kalman filtering equations for control-structure interaction simulations

NASA Technical Reports Server (NTRS)

Park, K. C.; Belvin, W. Keith; Alvin, Kenneth F.

1991-01-01

A general form for the first-order representation of the continuous, second-order linear structural dynamics equations is introduced in order to derive a corresponding form of first-order Kalman filtering equations (KFE). Time integration of the resulting first-order KFE is carried out via a set of linear multistep integration formulas. It is shown that a judicious combined selection of computational paths and the undetermined matrices introduced in the general form of the first-order linear structural systems leads to a class of second-order discrete KFE involving only symmetric, N x N solution matrix.

Control of Initialized Fractional-Order Systems. Revised

NASA Technical Reports Server (NTRS)

Hartley, Tom T.; Lorenzo, Carl F.

2002-01-01

Due to the importance of historical effects in fractional-order systems, this paper presents a general fractional-order control theory that includes the time-varying initialization response. Previous studies have not properly accounted for these historical effects. The initialization response, along with the forced response, for fractional-order systems is determined. Stability properties of fractional-order systems are presented in the complex w-plane, which is a transformation of the s-plane. Time responses are discussed with respect to pole positions in the complex w-plane and frequency response behavior is included. A fractional-order vector space representation, which is a generalization of the state space concept, is presented including the initialization response. Control methods for vector representations of initialized fractional-order systems are shown. Nyquist, root-locus, and other input-output control methods are adapted to the control of fractional-order systems. Finally, the fractional-order differintegral is generalized to continuous order-distributions that have the possibility of including a continuum of fractional orders in a system element.

Control of Initialized Fractional-Order Systems

NASA Technical Reports Server (NTRS)

Hartly, Tom T.; Lorenzo, Carl F.

2002-01-01

Due to the importance of historical effects in fractional-order systems, this paper presents a general fractional-order control theory that includes the time-varying initialization response. Previous studies have not properly accounted for these historical effects. The initialization response, along with the forced response, for fractional-order systems is determined. Stability properties of fractional-order systems are presented in the complex Airplane, which is a transformation of the s-plane. Time responses are discussed with respect to pole positions in the complex Airplane and frequency response behavior is included. A fractional-order vector space representation, which is a generalization of the state space concept, is presented including the initialization response. Control methods for vector representations of initialized fractional-order systems are shown. Nyquist, root-locus, and other input-output control methods are adapted to the control of fractional-order systems. Finally, the fractional-order differintegral is generalized to continuous order-distributions that have the possibility of including a continuum of fractional orders in a system element.

Analysis of Management Control Techniques for the Data Processing Department at the Navy Finance Center, Cleveland, Ohio.

DTIC Science & Technology

1983-03-01

Sysiem are: Order processinq coordinators Order processing management Credit and collections Accounts receivable Support management Admin ianagemenr...or sales secretary, then by order processing (OP). Phone-in orders go directly to OP. The infor- mation is next Transcribed onto an order entry... ORDER PROCESSING : The central systems validate The order items and codes t!, processing them against the customer file, the prodicT or PA? ts file, and

Stability Analysis of Distributed Order Fractional Chen System

PubMed Central

Aminikhah, H.; Refahi Sheikhani, A.; Rezazadeh, H.

2013-01-01

We first investigate sufficient and necessary conditions of stability of nonlinear distributed order fractional system and then we generalize the integer-order Chen system into the distributed order fractional domain. Based on the asymptotic stability theory of nonlinear distributed order fractional systems, the stability of distributed order fractional Chen system is discussed. In addition, we have found that chaos exists in the double fractional order Chen system. Numerical solutions are used to verify the analytical results. PMID:24489508

Variable Order and Distributed Order Fractional Operators

NASA Technical Reports Server (NTRS)

Lorenzo, Carl F.; Hartley, Tom T.

2002-01-01

Many physical processes appear to exhibit fractional order behavior that may vary with time or space. The continuum of order in the fractional calculus allows the order of the fractional operator to be considered as a variable. This paper develops the concept of variable and distributed order fractional operators. Definitions based on the Riemann-Liouville definitions are introduced and behavior of the operators is studied. Several time domain definitions that assign different arguments to the order q in the Riemann-Liouville definition are introduced. For each of these definitions various characteristics are determined. These include: time invariance of the operator, operator initialization, physical realization, linearity, operational transforms. and memory characteristics of the defining kernels. A measure (m2) for memory retentiveness of the order history is introduced. A generalized linear argument for the order q allows the concept of "tailored" variable order fractional operators whose a, memory may be chosen for a particular application. Memory retentiveness (m2) and order dynamic behavior are investigated and applications are shown. The concept of distributed order operators where the order of the time based operator depends on an additional independent (spatial) variable is also forwarded. Several definitions and their Laplace transforms are developed, analysis methods with these operators are demonstrated, and examples shown. Finally operators of multivariable and distributed order are defined in their various applications are outlined.

7 CFR 1206.13 - Order.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... INFORMATION Mango Promotion, Research, and Information Order Definitions § 1206.13 Order. Order means an order..., research, and information regarding agricultural commodities authorized under the Act. ...

76 FR 58065 - Self-Regulatory Organizations; NASDAQ OMX BX, Inc.; Suspension of and Order Instituting...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-09-19

... fee structure provides incentives for market participants to submit customer order flow to BOX and... an agency order on behalf of a customer for price improvement, paired with a contra-order... guaranteed 40% of the order (after public customers) at the final price for the PIP order, assuming it is at...

3 CFR 13485 - Executive Order 13485 of January 9, 2009. Providing an Order of Succession Within the Department...

Code of Federal Regulations, 2010 CFR

2010-01-01

... an Order of Succession Within the Department of Transportation 13485 Order 13485 Presidential... Succession Within the Department of Transportation By the authority vested in me as President under the..., 5 U.S.C. 3345 et seq., it is hereby ordered that: Section 1. Order of Succession. Subject to the...

20 CFR 655.150 - Interstate clearance of job order.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 20 Employees' Benefits 3 2010-04-01 2010-04-01 false Interstate clearance of job order. 655.150... job order. (a) SWA posts in interstate clearance system. The SWA must promptly place the job order in... transmit a copy of its active job order to all States listed in the job order as anticipated worksites...

20 CFR 655.150 - Interstate clearance of job order.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 20 Employees' Benefits 3 2013-04-01 2013-04-01 false Interstate clearance of job order. 655.150... job order. (a) SWA posts in interstate clearance system. The SWA must promptly place the job order in... transmit a copy of its active job order to all States listed in the job order as anticipated worksites...

20 CFR 655.150 - Interstate clearance of job order.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 20 Employees' Benefits 3 2011-04-01 2011-04-01 false Interstate clearance of job order. 655.150... job order. (a) SWA posts in interstate clearance system. The SWA must promptly place the job order in... transmit a copy of its active job order to all States listed in the job order as anticipated worksites...

20 CFR 655.150 - Interstate clearance of job order.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 20 Employees' Benefits 3 2012-04-01 2012-04-01 false Interstate clearance of job order. 655.150... job order. (a) SWA posts in interstate clearance system. The SWA must promptly place the job order in... transmit a copy of its active job order to all States listed in the job order as anticipated worksites...

20 CFR 655.150 - Interstate clearance of job order.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 20 Employees' Benefits 3 2014-04-01 2014-04-01 false Interstate clearance of job order. 655.150... job order. (a) SWA posts in interstate clearance system. The SWA must promptly place the job order in... transmit a copy of its active job order to all States listed in the job order as anticipated worksites...

78 FR 79037 - Self-Regulatory Organizations; International Securities Exchange, LLC; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-12-27

... (Types of Orders) is being amended to delete the duplicate definition of ``Minimum Quantity Orders'' in... the term ``Good-Till-Cancelled Order (GTC Order).'' The addition of these two order types qualify for non- controversial treatment as there is nothing new or novel with respect to these types of orders...

78 FR 39429 - Self-Regulatory Organizations; NASDAQ OMX PHLX LLC; Order Granting Approval To Proposed Rule...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-01

... public customer, broker-dealer, or any other entity (a ``PIXL Order'') against principal interest or... Auction for simple orders). \\5\\ A Complex Order is defined as ``an order involving the simultaneous... ``Complex Order PAN responses'') and trading interest at a price or prices that improve the stop price to a...

48 CFR 8.405-1 - Ordering procedures for supplies, and services not requiring a statement of work.

Code of Federal Regulations, 2010 CFR

2010-10-01

...) Orders at or below the micro-purchase threshold. Ordering activities may place orders at, or below, the micro-purchase threshold with any Federal Supply Schedule contractor that can meet the agency's needs... attempt to distribute orders among contractors. (c) Orders exceeding the micro-purchase threshold but not...

76 FR 12178 - Self-Regulatory Organizations; The NASDAQ Stock Market LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-04

... orders on the NOM book, last sale information for trades executed on NOM, and Order Imbalance Information... orders that appear on the feed, and subtracting individual orders that are executed. The Order Imbalance... trades executed on NOM, and Order Imbalance Information as set forth in NOM Rules Chapter VI, Section 8...

76 FR 36573 - Public Land Order No. 7770; Extension of Public Land Order No. 6884; Alaska

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-22

... DEPARTMENT OF THE INTERIOR Bureau of Land Management [LLAK-963000-L1410000-FQ0000; AA-5964, AA-3060, AA-5934] Public Land Order No. 7770; Extension of Public Land Order No. 6884; Alaska AGENCY: Bureau of Land Management, Interior. ACTION: Public Land Order. SUMMARY: This order extends the duration...

Real-time fringe pattern demodulation with a second-order digital phase-locked loop.

PubMed

Gdeisat, M A; Burton, D R; Lalor, M J

2000-10-10

The use of a second-order digital phase-locked loop (DPLL) to demodulate fringe patterns is presented. The second-order DPLL has better tracking ability and more noise immunity than the first-order loop. Consequently, the second-order DPLL is capable of demodulating a wider range of fringe patterns than the first-order DPLL. A basic analysis of the first- and the second-order loops is given, and a performance comparison between the first- and the second-order DPLL's in analyzing fringe patterns is presented. The implementation of the second-order loop in real time on a commercial parallel image processing system is described. Fringe patterns are grabbed and processed, and the resultant phase maps are displayed concurrently.

The assessment of stat laboratory test ordering practice and impact of targeted individual feedback in an urban teaching hospital.

PubMed

Sorita, Atsushi; Steinberg, Daniel I; Leitman, Michael; Burger, Alfred; Husk, Gregg; Sivaprasad, Latha

2014-01-01

Overuse of inpatient stat laboratory orders ("stat" is an abbreviation of the Latin word "statim," meaning immediately, without delay) is a major problem in the modern healthcare system. To understand patterns of stat laboratory ordering practices at our institution and to assess the effectiveness of individual feedback in reducing these orders. Medicine and General Surgery residents were given a teaching session about appropriate stat ordering practice in January 2010. Individual feedback was given to providers who were the highest utilizers of stat laboratory orders by their direct supervisors from February through June of 2010. The proportion of stat orders out of total laboratory orders per provider was the main outcome measure. All inpatient laboratory orders from September 2009 to June 2010 were analyzed. The median proportion of stat orders out of total laboratory orders was 41.6% for nontrainee providers (N = 500), 38.7% for Medicine residents (N = 125), 80.2% for General Surgery residents (N = 32), and 24.2% for other trainee providers (N = 150). Among 27 providers who received feedback (7 nontrainees, 16 Medicine residents, and 4 General Surgery residents), the proportion of stat laboratory orders per provider decreased by 15.7% (95% confidence interval: 5.6%-25.9%, P = 0.004) after feedback, whereas the decrease among providers who were high utilizers but did not receive feedback (N = 39) was not significant (4.5%; 95% confidence interval: 2.1%-11.0%, P = 0.18). Monthly trends showed reduction in the proportion of stat orders among Medicine and General Surgery residents, but not among other trainee providers. The frequency of stat ordering was highly variable among providers. Individual feedback to the highest utilizers of stat orders was effective in decreasing these orders. © 2013 Society of Hospital Medicine.

Modelling Limit Order Execution Times from Market Data

NASA Astrophysics Data System (ADS)

Kim, Adlar; Farmer, Doyne; Lo, Andrew

2007-03-01

Although the term ``liquidity'' is widely used in finance literatures, its meaning is very loosely defined and there is no quantitative measure for it. Generally, ``liquidity'' means an ability to quickly trade stocks without causing a significant impact on the stock price. From this definition, we identified two facets of liquidity -- 1.execution time of limit orders, and 2.price impact of market orders. The limit order is an order to transact a prespecified number of shares at a prespecified price, which will not cause an immediate execution. On the other hand, the market order is an order to transact a prespecified number of shares at a market price, which will cause an immediate execution, but are subject to price impact. Therefore, when the stock is liquid, market participants will experience quick limit order executions and small market order impacts. As a first step to understand market liquidity, we studied the facet of liquidity related to limit order executions -- execution times. In this talk, we propose a novel approach of modeling limit order execution times and show how they are affected by size and price of orders. We used q-Weibull distribution, which is a generalized form of Weibull distribution that can control the fatness of tail to model limit order execution times.

Automated Decisional Model for Optimum Economic Order Quantity Determination Using Price Regressive Rates

NASA Astrophysics Data System (ADS)

Roşu, M. M.; Tarbă, C. I.; Neagu, C.

2016-11-01

The current models for inventory management are complementary, but together they offer a large pallet of elements for solving complex problems of companies when wanting to establish the optimum economic order quantity for unfinished products, row of materials, goods etc. The main objective of this paper is to elaborate an automated decisional model for the calculus of the economic order quantity taking into account the price regressive rates for the total order quantity. This model has two main objectives: first, to determine the periodicity when to be done the order n or the quantity order q; second, to determine the levels of stock: lighting control, security stock etc. In this way we can provide the answer to two fundamental questions: How much must be ordered? When to Order? In the current practice, the business relationships with its suppliers are based on regressive rates for price. This means that suppliers may grant discounts, from a certain level of quantities ordered. Thus, the unit price of the products is a variable which depends on the order size. So, the most important element for choosing the optimum for the economic order quantity is the total cost for ordering and this cost depends on the following elements: the medium price per units, the stock cost, the ordering cost etc.

Ordered fast fourier transforms on a massively parallel hypercube multiprocessor

NASA Technical Reports Server (NTRS)

Tong, Charles; Swarztrauber, Paul N.

1989-01-01

Design alternatives for ordered Fast Fourier Transformation (FFT) algorithms were examined on massively parallel hypercube multiprocessors such as the Connection Machine. Particular emphasis is placed on reducing communication which is known to dominate the overall computing time. To this end, the order and computational phases of the FFT were combined, and the sequence to processor maps that reduce communication were used. The class of ordered transforms is expanded to include any FFT in which the order of the transform is the same as that of the input sequence. Two such orderings are examined, namely, standard-order and A-order which can be implemented with equal ease on the Connection Machine where orderings are determined by geometries and priorities. If the sequence has N = 2 exp r elements and the hypercube has P = 2 exp d processors, then a standard-order FFT can be implemented with d + r/2 + 1 parallel transmissions. An A-order sequence can be transformed with 2d - r/2 parallel transmissions which is r - d + 1 fewer than the standard order. A parallel method for computing the trigonometric coefficients is presented that does not use trigonometric functions or interprocessor communication. A performance of 0.9 GFLOPS was obtained for an A-order transform on the Connection Machine.

Order Batching in Warehouses by Minimizing Total Tardiness: A Hybrid Approach of Weighted Association Rule Mining and Genetic Algorithms

PubMed Central

Taheri, Shahrooz; Mat Saman, Muhamad Zameri; Wong, Kuan Yew

2013-01-01

One of the cost-intensive issues in managing warehouses is the order picking problem which deals with the retrieval of items from their storage locations in order to meet customer requests. Many solution approaches have been proposed in order to minimize traveling distance in the process of order picking. However, in practice, customer orders have to be completed by certain due dates in order to avoid tardiness which is neglected in most of the related scientific papers. Consequently, we proposed a novel solution approach in order to minimize tardiness which consists of four phases. First of all, weighted association rule mining has been used to calculate associations between orders with respect to their due date. Next, a batching model based on binary integer programming has been formulated to maximize the associations between orders within each batch. Subsequently, the order picking phase will come up which used a Genetic Algorithm integrated with the Traveling Salesman Problem in order to identify the most suitable travel path. Finally, the Genetic Algorithm has been applied for sequencing the constructed batches in order to minimize tardiness. Illustrative examples and comparisons are presented to demonstrate the proficiency and solution quality of the proposed approach. PMID:23864823

Order batching in warehouses by minimizing total tardiness: a hybrid approach of weighted association rule mining and genetic algorithms.

PubMed

Azadnia, Amir Hossein; Taheri, Shahrooz; Ghadimi, Pezhman; Saman, Muhamad Zameri Mat; Wong, Kuan Yew

2013-01-01

One of the cost-intensive issues in managing warehouses is the order picking problem which deals with the retrieval of items from their storage locations in order to meet customer requests. Many solution approaches have been proposed in order to minimize traveling distance in the process of order picking. However, in practice, customer orders have to be completed by certain due dates in order to avoid tardiness which is neglected in most of the related scientific papers. Consequently, we proposed a novel solution approach in order to minimize tardiness which consists of four phases. First of all, weighted association rule mining has been used to calculate associations between orders with respect to their due date. Next, a batching model based on binary integer programming has been formulated to maximize the associations between orders within each batch. Subsequently, the order picking phase will come up which used a Genetic Algorithm integrated with the Traveling Salesman Problem in order to identify the most suitable travel path. Finally, the Genetic Algorithm has been applied for sequencing the constructed batches in order to minimize tardiness. Illustrative examples and comparisons are presented to demonstrate the proficiency and solution quality of the proposed approach.

Using lean methodology to improve efficiency of electronic order set maintenance in the hospital.

PubMed

Idemoto, Lori; Williams, Barbara; Blackmore, Craig

2016-01-01

Order sets, a series of orders focused around a diagnosis, condition, or treatment, can reinforce best practice, help eliminate outdated practice, and provide clinical guidance. However, order sets require regular updates as evidence and care processes change. We undertook a quality improvement intervention applying lean methodology to create a systematic process for order set review and maintenance. Root cause analysis revealed challenges with unclear prioritization of requests, lack of coordination between teams, and lack of communication between producers and requestors of order sets. In March of 2014, we implemented a systematic, cyclical order set review process, with a set schedule, defined responsibilities for various stakeholders, formal meetings and communication between stakeholders, and transparency of the process. We first identified and deactivated 89 order sets which were infrequently used. Between March and August 2014, 142 order sets went through the new review process. Processing time for the build duration of order sets decreased from a mean of 79.6 to 43.2 days (p<.001, CI=22.1, 50.7). Applying Lean production principles to the order set review process resulted in significant improvement in processing time and increased quality of orders. As use of order sets and other forms of clinical decision support increase, regular evidence and process updates become more critical.

Δim-lacunary statistical convergence of order α

NASA Astrophysics Data System (ADS)

Altınok, Hıfsı; Et, Mikail; Işık, Mahmut

2018-01-01

The purpose of this work is to introduce the concepts of Δim-lacunary statistical convergence of order α and lacunary strongly (Δim,p )-convergence of order α. We establish some connections between lacunary strongly (Δim,p )-convergence of order α and Δim-lacunary statistical convergence of order α. It is shown that if a sequence is lacunary strongly (Δim,p )-summable of order α then it is Δim-lacunary statistically convergent of order α.

DOE orders : materials packaging and transportation procedures

DOT National Transportation Integrated Search

1995-09-27

The Orders listed below are canceled. Cancellation of an Order : does not, by itself, modify or otherwise affect any contractual obligation to : comply with such an Order. Requirements in the canceled Orders which are : incorporated by reference in a...

Ordering the Senses in a Monolingual Dictionary Entry.

ERIC Educational Resources Information Center

Gold, David L.

1986-01-01

Reviews issues to be considered in determining the order of meanings for a lexeme in a dictionary entry and compares techniques for deciding order. Types of ordering include importance, frequency, logical ordering, dominant meaning, syntactic, and historical. (MSE)

7 CFR 1212.15 - Order.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE HONEY PACKERS AND IMPORTERS RESEARCH, PROMOTION, CONSUMER EDUCATION AND INDUSTRY INFORMATION ORDER Honey Packers and Importers Research, Promotion, Consumer Education, and Industry Information Order Definitions § 1212.15 Order. “Order” means the Honey...

3 CFR 13533 - Executive Order 13533 of March 1, 2010. Providing an Order of Succession Within the Department of...

Code of Federal Regulations, 2011 CFR

2011-01-01

... Order of Succession Within the Department of Defense 13533 Order 13533 Presidential Documents Executive... Department of Defense By the authority vested in me as President by the Constitution and the laws of the... section 2 of this order, the following officials of the Department of Defense, in the order listed, shall...

76 FR 81928 - Kansas City, KS, Board of Public Utilities; Notice of Petition for Waiver

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-29

.... \\1\\ Open Access Same-Time Information System and Standards of Conduct, Order No. 889, FERC Stats. & Regs. ] 31,035 (1996), order on reh'g, Order No. 889-A, FERC Stats. & Regs. ] 31,049 (1997), reh'g... Providers, Order No. 2004, FERC Stats. & Regs. ] 31,155 (2003), order on reh'g, Order No. 2004-A, FERC Stats...

3 CFR 13542 - Executive Order 13542 of May 13, 2010. Providing an Order of Succession Within the Department of...

Code of Federal Regulations, 2011 CFR

2011-01-01

... Order of Succession Within the Department of Agriculture 13542 Order 13542 Presidential Documents... Department of Agriculture By the authority vested in me as President by the Constitution and the laws of the... this order, the following officials of the Department of Agriculture, in the order listed, shall act as...

77 FR 31159 - Providing an Order of Succession Within the Office of Management and Budget

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-24

... Providing an Order of Succession Within the Office of Management and Budget By the authority vested in me as.... Order of Succession. Subject to the provisions of section 2 of this order, and to the limitations set.... 3. Revocation. Executive Order 13370 of January 13, 2005 (Providing an Order of Succession in the...

76 FR 34788 - Self-Regulatory Organizations; NYSE Arca, Inc.; Notice of Filing and Immediate Effectiveness of...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-14

... routing fee applies as noted in the table. The Primary Sweep Order (PSO) is a market or limit order that... a PSO designation should be marketable. Non-marketable orders will function as regular limit orders... Primary Sweep Order (PSO) is a market or limit order that sweeps the NYSE Arca Book and routes any...

Generation of Department of Defense Architecture Framework (DODAF) Models Using the Monterey Phoenix Behavior Modeling Approach

DTIC Science & Technology

2015-09-01

63 Figure 30. Order processing state diagram (after Fowler and Scott 1997). ......................64 x Figure 32. Four of...events, precedence and inclusion. Figure 30 shows an OV-6b for order processing states. 64 Figure 30. Order processing state diagram (after Fowler... Order Processing State Transition Starts at checking order Ends at order delivered

76 FR 2183 - Self-Regulatory Organizations; NYSE Arca, Inc.; Notice of Filing and Immediate Effectiveness of a...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-12

... Electronic Complex Orders entered to the NYSE Arca System must comply with the order exposure requirements of... Complex Order, a Stock/ Option Order, or a Stock/Complex Order must be entered into the NYSE Arca System... Change Amending NYSE Arca Options Rule 6.62(h) to Define Stock/Complex Orders, Amending NYSE Arca Options...

Skinner-Rusk unified formalism for higher-order systems

NASA Astrophysics Data System (ADS)

Prieto-Martínez, Pedro Daniel; Román-Roy, Narciso

2012-07-01

The Lagrangian-Hamiltonian unified formalism of R. Skinner and R. Rusk was originally stated for autonomous dynamical systems in classical mechanics. It has been generalized for non-autonomous first-order mechanical systems, first-order and higher-order field theories, and higher-order autonomous systems. In this work we present a generalization of this formalism for higher-order non-autonomous mechanical systems.

75 FR 20647 - Self-Regulatory Organizations; NASDAQ OMX BX, Inc.; Notice of Filing and Immediate Effectiveness...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-20

... Relating to Chapter V, Section 7 (Customer Orders and Order Flow Providers) Date: April 13, 2010. Pursuant... 17 (Customer Orders and Order Flow Providers) of the Rules of the Boston Options Exchange Group, LLC... Exchange is proposing to amend Chapter V, Section 17 (Customer Orders and Order Flow Providers) of the BOX...

First-order inflation. [in cosmology

NASA Technical Reports Server (NTRS)

Kolb, Edward W.

1991-01-01

In the original proposal, inflation occurred in the process of a strongly first-order phase transition. This model was soon demonstrated to be fatally flawed. Subsequent models for inflation involved phase transitions that were second-order, or perhaps weakly first-order; some even involved no phase transition at all. Recently the possibility of inflation during a strongly first-order phase transition has been revived. In this paper, some models for first-order inflation are discussed, and unique signatures that result if inflation is realized in a first-order transition are emphasized. Some of the history of inflation is reviewed to demonstrate how first-order inflation differs from other models.

Sufficient conditions for asymptotic stability and stabilization of autonomous fractional order systems

NASA Astrophysics Data System (ADS)

Lenka, Bichitra Kumar; Banerjee, Soumitro

2018-03-01

We discuss the asymptotic stability of autonomous linear and nonlinear fractional order systems where the state equations contain same or different fractional orders which lie between 0 and 2. First, we use the Laplace transform method to derive some sufficient conditions which ensure asymptotic stability of linear fractional order systems. Then by using the obtained results and linearization technique, a stability theorem is presented for autonomous nonlinear fractional order system. Finally, we design a control strategy for stabilization of autonomous nonlinear fractional order systems, and apply the results to the chaotic fractional order Lorenz system in order to verify its effectiveness.

Tuning algorithms for fractional order internal model controllers for time delay processes

NASA Astrophysics Data System (ADS)

Muresan, Cristina I.; Dutta, Abhishek; Dulf, Eva H.; Pinar, Zehra; Maxim, Anca; Ionescu, Clara M.

2016-03-01

This paper presents two tuning algorithms for fractional-order internal model control (IMC) controllers for time delay processes. The two tuning algorithms are based on two specific closed-loop control configurations: the IMC control structure and the Smith predictor structure. In the latter, the equivalency between IMC and Smith predictor control structures is used to tune a fractional-order IMC controller as the primary controller of the Smith predictor structure. Fractional-order IMC controllers are designed in both cases in order to enhance the closed-loop performance and robustness of classical integer order IMC controllers. The tuning procedures are exemplified for both single-input-single-output as well as multivariable processes, described by first-order and second-order transfer functions with time delays. Different numerical examples are provided, including a general multivariable time delay process. Integer order IMC controllers are designed in each case, as well as fractional-order IMC controllers. The simulation results show that the proposed fractional-order IMC controller ensures an increased robustness to modelling uncertainties. Experimental results are also provided, for the design of a multivariable fractional-order IMC controller in a Smith predictor structure for a quadruple-tank system.

The Relationship of Birth Order and Gender with Academic Standing and Substance Use Among Youth in Latin America.

PubMed

Horner, Pilar; Andrade, Fernando; Delva, Jorge; Grogan-Kaylor, Andy; Castillo, Marcela

2012-01-01

Alfred Adler attempted to understand how family affects youth outcomes by considering the order of when a child enters a family (Adler, 1964). Adler's theory posits that birth order formation impacts individuals. We tested Adler's birth order theory using data from a cross-sectional survey of 946 Chilean youths. We examined how birth order and gender are associated with drug use and educational outcomes using three different birth order research models including: (1) Expedient Research, (2) Adler's birth order position, and (3) Family Size theoretical models. Analyses were conducted with structural equation modeling (SEM). We conclude that birth order has an important relationship with substance use outcomes for youth but has differing effects for educational achievement across both birth order status and gender.

21 CFR 1305.23 - Endorsing electronic orders.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 9 2013-04-01 2013-04-01 false Endorsing electronic orders. 1305.23 Section 1305... CONTROLLED SUBSTANCES Electronic Orders § 1305.23 Endorsing electronic orders. A supplier may not endorse an electronic order to another supplier to fill. ...

21 CFR 1305.23 - Endorsing electronic orders.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 9 2012-04-01 2012-04-01 false Endorsing electronic orders. 1305.23 Section 1305... CONTROLLED SUBSTANCES Electronic Orders § 1305.23 Endorsing electronic orders. A supplier may not endorse an electronic order to another supplier to fill. ...

21 CFR 1305.23 - Endorsing electronic orders.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 9 2011-04-01 2011-04-01 false Endorsing electronic orders. 1305.23 Section 1305... CONTROLLED SUBSTANCES Electronic Orders § 1305.23 Endorsing electronic orders. A supplier may not endorse an electronic order to another supplier to fill. ...

21 CFR 1305.23 - Endorsing electronic orders.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 9 2010-04-01 2010-04-01 false Endorsing electronic orders. 1305.23 Section 1305... CONTROLLED SUBSTANCES Electronic Orders § 1305.23 Endorsing electronic orders. A supplier may not endorse an electronic order to another supplier to fill. ...

21 CFR 1305.23 - Endorsing electronic orders.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 9 2014-04-01 2014-04-01 false Endorsing electronic orders. 1305.23 Section 1305... CONTROLLED SUBSTANCES Electronic Orders § 1305.23 Endorsing electronic orders. A supplier may not endorse an electronic order to another supplier to fill. ...

A family of high-order gas-kinetic schemes and its comparison with Riemann solver based high-order methods

NASA Astrophysics Data System (ADS)

Ji, Xing; Zhao, Fengxiang; Shyy, Wei; Xu, Kun

2018-03-01

Most high order computational fluid dynamics (CFD) methods for compressible flows are based on Riemann solver for the flux evaluation and Runge-Kutta (RK) time stepping technique for temporal accuracy. The advantage of this kind of space-time separation approach is the easy implementation and stability enhancement by introducing more middle stages. However, the nth-order time accuracy needs no less than n stages for the RK method, which can be very time and memory consuming due to the reconstruction at each stage for a high order method. On the other hand, the multi-stage multi-derivative (MSMD) method can be used to achieve the same order of time accuracy using less middle stages with the use of the time derivatives of the flux function. For traditional Riemann solver based CFD methods, the lack of time derivatives in the flux function prevents its direct implementation of the MSMD method. However, the gas kinetic scheme (GKS) provides such a time accurate evolution model. By combining the second-order or third-order GKS flux functions with the MSMD technique, a family of high order gas kinetic methods can be constructed. As an extension of the previous 2-stage 4th-order GKS, the 5th-order schemes with 2 and 3 stages will be developed in this paper. Based on the same 5th-order WENO reconstruction, the performance of gas kinetic schemes from the 2nd- to the 5th-order time accurate methods will be evaluated. The results show that the 5th-order scheme can achieve the theoretical order of accuracy for the Euler equations, and present accurate Navier-Stokes solutions as well due to the coupling of inviscid and viscous terms in the GKS formulation. In comparison with Riemann solver based 5th-order RK method, the high order GKS has advantages in terms of efficiency, accuracy, and robustness, for all test cases. The 4th- and 5th-order GKS have the same robustness as the 2nd-order scheme for the capturing of discontinuous solutions. The current high order MSMD GKS is a multi-dimensional scheme with incorporation of both normal and tangential spatial derivatives of flow variables at a cell interface in the flux evaluation. The scheme can be extended straightforwardly to viscous flow computation in unstructured mesh. It provides a promising direction for the development of high-order CFD methods for the computation of complex flows, such as turbulence and acoustics with shock interactions.

Pavlovian second-order conditioned analgesia.

PubMed

Ross, R T

1986-01-01

Three experiments with rat subjects assessed conditioned analgesia in a Pavlovian second-order conditioning procedure by using inhibition of responding to thermal stimulation as an index of pain sensitivity. In Experiment 1, rats receiving second-order conditioning showed longer response latencies during a test of pain sensitivity in the presence of the second-order conditioned stimulus (CS) than rats receiving appropriate control procedures. Experiment 2 found that extinction of the first-order CS had no effect on established second-order conditioned analgesia. Experiment 3 evaluated the effects of post second-order conditioning pairings of morphine and the shock unconditioned stimulus (US). Rats receiving paired morphine-shock presentations showed significantly shorter response latencies during a hot-plate test of pain sensitivity in the presence of the second-order CS than did groups of rats receiving various control procedures; second-order analgesia was attenuated. These data extend the associative account of conditioned analgesia to second-order conditioning situations and are discussed in terms of the mediation of both first- and second-order analgesia by an association between the CS and a representation or expectancy of the US, which may directly activate endogenous pain inhibition systems.

One Adaptive Synchronization Approach for Fractional-Order Chaotic System with Fractional-Order 1 < q < 2

PubMed Central

Zhou, Ping; Bai, Rongji

2014-01-01

Based on a new stability result of equilibrium point in nonlinear fractional-order systems for fractional-order lying in 1 < q < 2, one adaptive synchronization approach is established. The adaptive synchronization for the fractional-order Lorenz chaotic system with fractional-order 1 < q < 2 is considered. Numerical simulations show the validity and feasibility of the proposed scheme. PMID:25247207

77 FR 28647 - Self-Regulatory Organizations; The NASDAQ Stock Market LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-15

... calculating the ratio between (i) entered orders, weighted by the distance of the order from the national best... with an ``Order Entry Ratio'' of more than 100. The Order Entry Ratio is calculated, and the Excess Order Fee imposed, on a monthly basis. For each MPID, the Order Entry Ratio is the ratio of (i) the MPID...

76 FR 31998 - Self-Regulatory Organizations; The NASDAQ Stock Market LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-02

... participant entered a Post-Only Order to buy at $10.05, the order would be re-priced and displayed at $10.04...-Only Order to buy at $10.01 is entered, the order will execute at $10. This aspect of the order's..., the rule is being amended to provide a complete description of the order's current behavior when...

76 FR 78057 - Self-Regulatory Organizations; NASDAQ OMX PHLX LLC; Order Granting Approval of Proposed Rule...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-15

...\\ and Rule 19b-4 thereunder,\\2\\ a proposed rule change to introduce the Minimum Life Order as new order... proposes, by amending its rules to add Rule 3301(f)(11), to introduce the Minimum Life Order as a new order...-Regulatory Organizations; NASDAQ OMX PHLX LLC; Order Granting Approval of Proposed Rule Change, as Modified...

77 FR 52771 - Self-Regulatory Organizations; EDGA Exchange, Inc.; Order Approving a Proposed Rule Change To...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-30

..., for stocks listed on the New York Stock Exchange LLC (the ``NYSE''), regular session orders can be... relative to other orders on the EDGA Book. The proposed rule change was published for comment in the... Exchange proposed to add a new order type, the Route Peg Order.\\5\\ A Route Peg Order would be a non...

77 FR 52773 - Self-Regulatory Organizations; EDGX Exchange, Inc.; Order Approving a Proposed Rule Change To...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-30

... listed on the New York Stock Exchange LLC (the ``NYSE''), regular session orders can be posted to the... relative to other orders on the EDGX Book. The proposed rule change was published for comment in the... to add a new order type, the Route Peg Order.\\5\\ A Route Peg Order would be a non-displayed limit...

14 CFR 16.109 - Orders terminating eligibility for grants, cease and desist orders, and other compliance orders.

Code of Federal Regulations, 2010 CFR

2010-01-01

... opportunity for a hearing if, in the Director's determination, the agency proposes to issue an order terminating eligibility for grants pursuant to 49 U.S.C. 47106(e) and 47111(d), an order suspending the... proposed consent order under § 16.243(e). (d) If the respondent fails to request a hearing or to file an...

77 FR 74528 - Self-Regulatory Organizations; NYSE Arca, Inc.; Notice of Filing of Proposed Rule Change Amending...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-14

... Equities Rule 7.31(h)(7) To Permit PL Select Orders To Interact With Incoming Orders Larger Than the Size of the PL Select Order December 7, 2012. Pursuant to Section 19(b)(1) \\1\\ of the Securities Exchange... permit PL Select Orders to interact with incoming orders larger than the size of the PL Select Order. The...

Maternal factors contributing to under-five mortality at birth order 1 to 5 in India: a comprehensive multivariate study.

PubMed

Singh, Rajvir; Tripathi, Vrijesh

2013-01-01

The objective of the study is to assess maternal factors contributing to under-five mortality at birth order 1 to 5 in India. Data for this study was derived from the children's record of the 2007 India National Family Health Survey, which is a nationally representative cross-sectional household survey. Data is segregated according to birth order 1 to 5 to assess mother's occupation, Mother's education, child's gender, Mother's age, place of residence, wealth index, mother's anaemia level, prenatal care, assistance at delivery , antenatal care, place of delivery and other maternal factors contributing to under-five mortality. Out of total 51555 births, analysis is restricted to 16567 children of first birth order, 14409 of second birth order, 8318 of third birth order, 5021 of fourth birth order and 3034 of fifth birth order covering 92% of the total births taken place 0-59 months prior to survey. Mother's average age in years for birth orders 1 to 5 are 23.7, 25.8, 27.4, 29 and 31 years, respectively. Most mothers whose children died are Hindu, with no formal education, severely anaemic and working in the agricultural sector. In multivariate logistic models, maternal education, wealth index and breastfeeding are protective factors across all birth orders. In birth order model 1 and 2, mother's occupation is a significant risk factor. In birth order models 2 to 5, previous birth interval of lesser than 24 months is a risk factor. Child's gender is a risk factor in birth order 1 and 5. Information regarding complications in pregnancy and prenatal care act as protective factors in birth order 1, place of delivery and immunization in birth order 2, and child size at birth in birth order 4. Prediction models demonstrate high discrimination that indicates that our models fit the data. The study has policy implications such as enhancing the Information, Education and Communication network for mothers, especially at higher birth orders, in order to reduce under-five mortality. The study emphasises the need of developing interventions to address the issues of anaemia, mothers working in the agricultural sector and improving relevant literacy among mothers.

48 CFR 316.505 - Ordering.

Code of Federal Regulations, 2010 CFR

2010-10-01

... CONTRACT TYPES TYPES OF CONTRACTS Indefinite-Delivery Contracts 316.505 Ordering. (b)(5) The HHS task-order and delivery-order ombudsman is the Director, Strategic Acquisition Service, PSC. The task-order and... of Performance Accountability, Resources and Technology ASPR/OAMCG: Chief of Acquisition Policy CDC...

48 CFR 204.7007 - Order of application for modifications.

Code of Federal Regulations, 2012 CFR

2012-10-01

... numeric order of the modifications to a contract is not the order in which the changes to the contract... modifications will be applied in numeric order, followed by contract administration office modifications in numeric order. [77 FR 30368, May 22, 2012] ...

48 CFR 204.7007 - Order of application for modifications.

Code of Federal Regulations, 2014 CFR

2014-10-01

... numeric order of the modifications to a contract is not the order in which the changes to the contract... modifications will be applied in numeric order, followed by contract administration office modifications in numeric order. [77 FR 30368, May 22, 2012] ...

48 CFR 204.7007 - Order of application for modifications.

Code of Federal Regulations, 2013 CFR

2013-10-01

... numeric order of the modifications to a contract is not the order in which the changes to the contract... modifications will be applied in numeric order, followed by contract administration office modifications in numeric order. [77 FR 30368, May 22, 2012] ...

78 FR 45589 - Self-Regulatory Organizations; NASDAQ OMX PHLX LLC; Notice of Designation of a Longer Period for...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-29

... on Proposed Rule Change Relating To Which Complex Orders Can Initiate a Complex Order Live Auction... Exchange to determine by order sender which complex orders can initiate a Complex Order Live Auction...

75 FR 61001 - Softwood Lumber Research, Promotion, Consumer Education and Industry Information Order

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-01

... Research, Promotion, Consumer Education and Industry Information Order; Proposed Rules #0;#0;Federal...-AD03 Softwood Lumber Research, Promotion, Consumer Education and Industry Information Order AGENCY... Softwood Lumber Research, Promotion, Consumer Education and Industry Information Order (Order). Softwood...

76 FR 16324 - Blueberry Promotion, Research, and Information Order; Continuance Referendum

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-23

...] Blueberry Promotion, Research, and Information Order; Continuance Referendum AGENCY: Agricultural Marketing... continuance of the Blueberry Promotion, Research, and Information Order (Order). DATES: This referendum will... counted. ADDRESSES: Copies of the Order may be obtained from: Referendum Agent, Research and Promotion...

Organic Glasses with Tunable Liquid-Crystalline Order

NASA Astrophysics Data System (ADS)

Teerakapibal, Rattavut; Huang, Chengbin; Gujral, Ankit; Ediger, Mark D.; Yu, Lian

2018-02-01

Liquid crystals (LCs) are known to undergo rapid ordering transitions with virtually no hysteresis. We report a remarkable counterexample, itraconazole, where the nematic to smectic transition is avoided at a cooling rate exceeding 20 K /s . The smectic order trapped in a glass is the order reached by the equilibrium liquid before the kinetic arrest of the end-over-end molecular rotation. This is attributed to the fact that smectic ordering requires orientational ordering and suggests a general condition for preparing organic glasses with tunable LC order for electronic applications.

Paving the COWpath: data-driven design of pediatric order sets

PubMed Central

Zhang, Yiye; Padman, Rema; Levin, James E

2014-01-01

Objective Evidence indicates that users incur significant physical and cognitive costs in the use of order sets, a core feature of computerized provider order entry systems. This paper develops data-driven approaches for automating the construction of order sets that match closely with user preferences and workflow while minimizing physical and cognitive workload. Materials and methods We developed and tested optimization-based models embedded with clustering techniques using physical and cognitive click cost criteria. By judiciously learning from users’ actual actions, our methods identify items for constituting order sets that are relevant according to historical ordering data and grouped on the basis of order similarity and ordering time. We evaluated performance of the methods using 47 099 orders from the year 2011 for asthma, appendectomy and pneumonia management in a pediatric inpatient setting. Results In comparison with existing order sets, those developed using the new approach significantly reduce the physical and cognitive workload associated with usage by 14–52%. This approach is also capable of accommodating variations in clinical conditions that affect order set usage and development. Discussion There is a critical need to investigate the cognitive complexity imposed on users by complex clinical information systems, and to design their features according to ‘human factors’ best practices. Optimizing order set generation using cognitive cost criteria introduces a new approach that can potentially improve ordering efficiency, reduce unintended variations in order placement, and enhance patient safety. Conclusions We demonstrate that data-driven methods offer a promising approach for designing order sets that are generalizable, data-driven, condition-based, and up to date with current best practices. PMID:24674844

Slow decomposition of lower order roots: a key mechanism of root carbon and nutrient retention in the soil.

PubMed

Fan, Pingping; Guo, Dali

2010-06-01

Among tree fine roots, the distal small-diameter lateral branches comprising first- and second-order roots lack secondary (wood) development. Therefore, these roots are expected to decompose more rapidly than higher order woody roots. But this prediction has not been tested and may not be correct. Current evidence suggests that lower order roots may decompose more slowly than higher order roots in tree species associated with ectomycorrhizal (EM) fungi because they are preferentially colonized by fungi and encased by a fungal sheath rich in chitin (a recalcitrant compound). In trees associated with arbuscular mycorrhizal (AM) fungi, lower order roots do not form fungal sheaths, but they may have poorer C quality, e.g. lower concentrations of soluble carbohydrates and higher concentrations of acid-insolubles than higher order roots, thus may decompose more slowly. In addition, litter with high concentrations of acid insolubles decomposes more slowly under higher N concentrations (such as lower order roots). Therefore, we propose that in both AM and EM trees, lower order roots decompose more slowly than higher order roots due to the combination of poor C quality and high N concentrations. To test this hypothesis, we examined decomposition of the first six root orders in Fraxinus mandshurica (an AM species) and Larix gmelinii (an EM species) using litterbag method in northeastern China. We found that lower order roots of both species decomposed more slowly than higher order roots, and this pattern appears to be associated mainly with initial C quality and N concentrations. Because these lower order roots have short life spans and thus dominate root mortality, their slow decomposition implies that a substantial fraction of the stable soil organic matter pool is derived from these lower order roots, at least in the two species we studied.

Insights into Chinese perspectives on do-not-resuscitate (DNR) orders from an examination of DNR order form completeness for cancer patients.

PubMed

Wen, Kuei-Yen; Lin, Ya-Chin; Cheng, Ju-Feng; Chou, Pei-Chun; Wei, Chih-Hsin; Chen, Yun-Fang; Sun, Jia-Ling

2013-09-01

Discussing end-of-life care with patients is often considered taboo, and signing a do-not-resuscitate (DNR) order is difficult for most patients, especially in Chinese culture. This study investigated distributions and details related to the signing of DNR orders, as well as the completeness of various DNR order forms. Retrospective chart reviews were performed. We screened all charts from a teaching hospital in Taiwan for patients who died of cancer during the period from January 2010 to December 2011. A total of 829 patient records were included in the analysis. The details of the DNR order forms were recorded. The DNR order signing rate was 99.8%. The percentage of DNR orders signed by patients themselves (DNR-P) was 22.6%, while the percentage of orders signed by surrogates (DNR-S) was 77.2%. The percentage of signed DNR forms that were completely filled out was 78.4%. The percentage of DNR-S forms that were completed was 81.7%, while the percentage of DNR-P forms that were completely filled out was only 67.6%. Almost all the cancer patients had a signed DNR order, but for the majority of them, the order was signed by a surrogate. Negative attitudes of discussing death from medical professionals and/or the family members of patients may account for the higher number of signed DNR-S orders than DNR-P orders. Moreover, early obtainment of signed DNR orders should be sought, as getting the orders earlier could promote the quality of end-of-life care, especially in non-oncology wards.

The Relationship of Birth Order and Gender with Academic Standing and Substance Use Among Youth in Latin America

PubMed Central

Horner, Pilar; Andrade, Fernando; Delva, Jorge; Grogan-Kaylor, Andy; Castillo, Marcela

2012-01-01

Alfred Adler attempted to understand how family affects youth outcomes by considering the order of when a child enters a family (Adler, 1964). Adler’s theory posits that birth order formation impacts individuals. We tested Adler’s birth order theory using data from a cross-sectional survey of 946 Chilean youths. We examined how birth order and gender are associated with drug use and educational outcomes using three different birth order research models including: (1) Expedient Research, (2) Adler’s birth order position, and (3) Family Size theoretical models. Analyses were conducted with structural equation modeling (SEM). We conclude that birth order has an important relationship with substance use outcomes for youth but has differing effects for educational achievement across both birth order status and gender. PMID:22707916

Market impact and trading profile of hidden orders in stock markets.

PubMed

Moro, Esteban; Vicente, Javier; Moyano, Luis G; Gerig, Austin; Farmer, J Doyne; Vaglica, Gabriella; Lillo, Fabrizio; Mantegna, Rosario N

2009-12-01

We empirically study the market impact of trading orders. We are specifically interested in large trading orders that are executed incrementally, which we call hidden orders. These are statistically reconstructed based on information about market member codes using data from the Spanish Stock Market and the London Stock Exchange. We find that market impact is strongly concave, approximately increasing as the square root of order size. Furthermore, as a given order is executed, the impact grows in time according to a power law; after the order is finished, it reverts to a level of about 0.5-0.7 of its value at its peak. We observe that hidden orders are executed at a rate that more or less matches trading in the overall market, except for small deviations at the beginning and end of the order.

Market impact and trading profile of hidden orders in stock markets

NASA Astrophysics Data System (ADS)

Moro, Esteban; Vicente, Javier; Moyano, Luis G.; Gerig, Austin; Farmer, J. Doyne; Vaglica, Gabriella; Lillo, Fabrizio; Mantegna, Rosario N.

2009-12-01

We empirically study the market impact of trading orders. We are specifically interested in large trading orders that are executed incrementally, which we call hidden orders. These are statistically reconstructed based on information about market member codes using data from the Spanish Stock Market and the London Stock Exchange. We find that market impact is strongly concave, approximately increasing as the square root of order size. Furthermore, as a given order is executed, the impact grows in time according to a power law; after the order is finished, it reverts to a level of about 0.5-0.7 of its value at its peak. We observe that hidden orders are executed at a rate that more or less matches trading in the overall market, except for small deviations at the beginning and end of the order.

Boosting standard order sets utilization through clinical decision support.

PubMed

Li, Haomin; Zhang, Yinsheng; Cheng, Haixia; Lu, Xudong; Duan, Huilong

2013-01-01

Well-designed standard order sets have the potential to integrate and coordinate care by communicating best practices through multiple disciplines, levels of care, and services. However, there are several challenges which certainly affected the benefits expected from standard order sets. To boost standard order sets utilization, a problem-oriented knowledge delivery solution was proposed in this study to facilitate access of standard order sets and evaluation of its treatment effect. In this solution, standard order sets were created along with diagnostic rule sets which can trigger a CDS-based reminder to help clinician quickly discovery hidden clinical problems and corresponding standard order sets during ordering. Those rule set also provide indicators for targeted evaluation of standard order sets during treatment. A prototype system was developed based on this solution and will be presented at Medinfo 2013.

Chemotherapy Order Entry by a Clinical Support Pharmacy Technician in an Outpatient Medical Day Unit

PubMed Central

Neville, Heather; Broadfield, Larry; Harding, Claudia; Heukshorst, Shelley; Sweetapple, Jennifer; Rolle, Megan

2016-01-01

Background: Pharmacy technicians are expanding their scope of practice, often in partnership with pharmacists. In oncology, such a shift in responsibilities may lead to workflow efficiencies, but may also cause concerns about patient risk and medication errors. Objectives: The primary objective was to compare the time spent on order entry and order-entry checking before and after training of a clinical support pharmacy technician (CSPT) to perform chemotherapy order entry. The secondary objectives were to document workflow interruptions and to assess medication errors. Methods: This before-and-after observational study investigated chemotherapy order entry for ambulatory oncology patients. Order entry was performed by pharmacists before the process change (phase 1) and by 1 CSPT after the change (phase 2); order-entry checking was performed by a pharmacist during both phases. The tasks were timed by an independent observer using a personal digital assistant. A convenience sample of 125 orders was targeted for each phase. Data were exported to Microsoft Excel software, and timing differences for each task were tested with an unpaired t test. Results: Totals of 143 and 128 individual orders were timed for order entry during phase 1 (pharmacist) and phase 2 (CSPT), respectively. The mean total time to perform order entry was greater during phase 1 (1:37 min versus 1:20 min; p = 0.044). Totals of 144 and 122 individual orders were timed for order-entry checking (by a pharmacist) in phases 1 and 2, respectively, and there was no difference in mean total time for order-entry checking (1:21 min versus 1:20 min; p = 0.69). There were 33 interruptions not related to order entry (totalling 39:38 min) during phase 1 and 25 interruptions (totalling 30:08 min) during phase 2. Three errors were observed during order entry in phase 1 and one error during order-entry checking in phase 2; the errors were rated as having no effect on patient care. Conclusions: Chemotherapy order entry by a trained CSPT appeared to be just as safe and efficient as order entry by a pharmacist. Changes in pharmacy technicians’ scope of practice could increase the amount of time available for pharmacists to provide direct patient care in the oncology setting. PMID:27402999

Chemotherapy Order Entry by a Clinical Support Pharmacy Technician in an Outpatient Medical Day Unit.

PubMed

Neville, Heather; Broadfield, Larry; Harding, Claudia; Heukshorst, Shelley; Sweetapple, Jennifer; Rolle, Megan

2016-01-01

Pharmacy technicians are expanding their scope of practice, often in partnership with pharmacists. In oncology, such a shift in responsibilities may lead to workflow efficiencies, but may also cause concerns about patient risk and medication errors. The primary objective was to compare the time spent on order entry and order-entry checking before and after training of a clinical support pharmacy technician (CSPT) to perform chemotherapy order entry. The secondary objectives were to document workflow interruptions and to assess medication errors. This before-and-after observational study investigated chemotherapy order entry for ambulatory oncology patients. Order entry was performed by pharmacists before the process change (phase 1) and by 1 CSPT after the change (phase 2); order-entry checking was performed by a pharmacist during both phases. The tasks were timed by an independent observer using a personal digital assistant. A convenience sample of 125 orders was targeted for each phase. Data were exported to Microsoft Excel software, and timing differences for each task were tested with an unpaired t test. Totals of 143 and 128 individual orders were timed for order entry during phase 1 (pharmacist) and phase 2 (CSPT), respectively. The mean total time to perform order entry was greater during phase 1 (1:37 min versus 1:20 min; p = 0.044). Totals of 144 and 122 individual orders were timed for order-entry checking (by a pharmacist) in phases 1 and 2, respectively, and there was no difference in mean total time for order-entry checking (1:21 min versus 1:20 min; p = 0.69). There were 33 interruptions not related to order entry (totalling 39:38 min) during phase 1 and 25 interruptions (totalling 30:08 min) during phase 2. Three errors were observed during order entry in phase 1 and one error during order-entry checking in phase 2; the errors were rated as having no effect on patient care. Chemotherapy order entry by a trained CSPT appeared to be just as safe and efficient as order entry by a pharmacist. Changes in pharmacy technicians' scope of practice could increase the amount of time available for pharmacists to provide direct patient care in the oncology setting.

77 FR 19279 - Northern Indiana Public Service Company; Notice of Petition for Declaratory Order

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-30

... Transmission Investment Through Pricing Reform, Order No. 679, FERC Stats. & Regs. ] 31,222, order on reh'g, Order No. 679-A, FERC Stats. & Regs. ] 3l 31,236 (2006), order on reh'g, 119FERC ] 61,062 (2007). Any...

76 FR 30342 - Gulf South Pipeline Company, LP; Notice of Request for Waiver

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-25

... Conduct for Transmission Providers, FERC Stats. & Regs. 31,280 (2008) (Order No 717), order on reh'g, FERC Stats. & Regs. ] 31,297 (2009) (Order No. 717-A, order on reh'g, 129 FERC ]61,123 (2009) (Order No. 717B...

6 CFR 27.300 - Orders.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 6 Domestic Security 1 2012-01-01 2012-01-01 false Orders. 27.300 Section 27.300 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Orders and Adjudications § 27.300 Orders. (a) Orders Generally. When the Assistant Secretary determines that...

6 CFR 27.300 - Orders.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 6 Domestic Security 1 2013-01-01 2013-01-01 false Orders. 27.300 Section 27.300 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Orders and Adjudications § 27.300 Orders. (a) Orders Generally. When the Assistant Secretary determines that...

6 CFR 27.300 - Orders.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 6 Domestic Security 1 2014-01-01 2014-01-01 false Orders. 27.300 Section 27.300 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Orders and Adjudications § 27.300 Orders. (a) Orders Generally. When the Assistant Secretary determines that...

6 CFR 27.300 - Orders.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 6 Domestic Security 1 2011-01-01 2011-01-01 false Orders. 27.300 Section 27.300 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Orders and Adjudications § 27.300 Orders. (a) Orders Generally. When the Assistant Secretary determines that...

6 CFR 27.300 - Orders.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 6 Domestic Security 1 2010-01-01 2010-01-01 false Orders. 27.300 Section 27.300 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Orders and Adjudications § 27.300 Orders. (a) Orders Generally. When the Assistant Secretary determines that...

48 CFR 217.204 - Contracts.

Code of Federal Regulations, 2010 CFR

2010-10-01

...)(i) Notwithstanding FAR 17.204(e), the ordering period of a task order or delivery order contract...) of this section does not apply to the following: (A) Contracts, including task or delivery order contracts, awarded under other statutory authority. (B) Advisory and assistance service task order contracts...

Evaluation of real-time clinical decision support systems for platelet and cryoprecipitate orders.

PubMed

Collins, Ryan A; Triulzi, Darrell J; Waters, Jonathan H; Reddy, Vivek; Yazer, Mark H

2014-01-01

To evaluate cryoprecipitate and platelet ordering practices after the implementation of real-time clinical decision support systems (CDSSs) in a computerized physician order entry (CPOE) system. Uniform platelet and cryoprecipitate transfusion thresholds were implemented at 11 hospitals in a regional health care system with a common CPOE system. Over 6 months, a variety of information was collected on the ordering physicians and the number of alerts generated by the CDSSs when these products were ordered outside of the institutional guidelines. There were 1,889 orders for platelets and 152 orders for cryoprecipitate placed in 6 months. Of these, 1,102 (58.3%) platelet and 74 (48.7%) cryoprecipitate orders triggered an alert. The proportion of orders canceled after an alert was generated ranged from 13.5% to 17.9% for platelets and 0% to 50.0% for cryoprecipitate orders. CDSS alerts reduce, but do not eliminate, platelet and cryoprecipitate transfusions that do not meet institutional guidelines.

Model-order reduction of lumped parameter systems via fractional calculus

NASA Astrophysics Data System (ADS)

Hollkamp, John P.; Sen, Mihir; Semperlotti, Fabio

2018-04-01

This study investigates the use of fractional order differential models to simulate the dynamic response of non-homogeneous discrete systems and to achieve efficient and accurate model order reduction. The traditional integer order approach to the simulation of non-homogeneous systems dictates the use of numerical solutions and often imposes stringent compromises between accuracy and computational performance. Fractional calculus provides an alternative approach where complex dynamical systems can be modeled with compact fractional equations that not only can still guarantee analytical solutions, but can also enable high levels of order reduction without compromising on accuracy. Different approaches are explored in order to transform the integer order model into a reduced order fractional model able to match the dynamic response of the initial system. Analytical and numerical results show that, under certain conditions, an exact match is possible and the resulting fractional differential models have both a complex and frequency-dependent order of the differential operator. The implications of this type of approach for both model order reduction and model synthesis are discussed.

Reduction of respiratory ghosting motion artifacts in conventional two-dimensional multi-slice Cartesian turbo spin-echo: which k-space filling order is the best?

PubMed

Inoue, Yuuji; Yoneyama, Masami; Nakamura, Masanobu; Takemura, Atsushi

2018-06-01

The two-dimensional Cartesian turbo spin-echo (TSE) sequence is widely used in routine clinical studies, but it is sensitive to respiratory motion. We investigated the k-space orders in Cartesian TSE that can effectively reduce motion artifacts. The purpose of this study was to demonstrate the relationship between k-space order and degree of motion artifacts using a moving phantom. We compared the degree of motion artifacts between linear and asymmetric k-space orders. The actual spacing of ghost artifacts in the asymmetric order was doubled compared with that in the linear order in the free-breathing situation. The asymmetric order clearly showed less sensitivity to incomplete breath-hold at the latter half of the imaging period. Because of the actual number of partitions of the k-space and the temporal filling order, the asymmetric k-space order of Cartesian TSE was superior to the linear k-space order for reduction of ghosting motion artifacts.

Effect of atomic order on the martensitic and magnetic transformations in Ni-Mn-Ga ferromagnetic shape memory alloys.

PubMed

Sánchez-Alarcos, V; Pérez-Landazábal, J I; Recarte, V; Rodríguez-Velamazán, J A; Chernenko, V A

2010-04-28

The influence of long-range L2(1) atomic order on the martensitic and magnetic transformations of Ni-Mn-Ga shape memory alloys has been investigated. In order to correlate the structural and magnetic transformation temperatures with the atomic order, calorimetric, magnetic and neutron diffraction measurements have been performed on polycrystalline and single-crystalline alloys subjected to different thermal treatments. It is found that both transformation temperatures increase with increasing atomic order, showing exactly the same linear dependence on the degree of L2(1) atomic order. A quantitative correlation between atomic order and transformation temperatures has been established, from which the effect of atomic order on the relative stability between the structural phases has been quantified. On the other hand, the kinetics of the post-quench ordering process taking place in these alloys has been studied. It is shown that the activation energy of the ordering process agrees quite well with the activation energy of the Mn self-diffusion process.

Exogenous attention enhances 2nd-order contrast sensitivity

PubMed Central

Barbot, Antoine; Landy, Michael S.; Carrasco, Marisa

2011-01-01

Natural scenes contain a rich variety of contours that the visual system extracts to segregrate the retinal image into perceptually coherent regions. Covert spatial attention helps extract contours by enhancing contrast sensitivity for 1st-order, luminance-defined patterns at attended locations, while reducing sensitivity at unattended locations, relative to neutral attention allocation. However, humans are also sensitive to 2nd-order patterns such as spatial variations of texture, which are predominant in natural scenes and cannot be detected by linear mechanisms. We assess whether and how exogenous attention—the involuntary and transient capture of spatial attention—affects the contrast sensitivity of channels sensitive to 2nd-order, texture-defined patterns. Using 2nd-order, texture-defined stimuli, we demonstrate that exogenous attention increases 2nd-order contrast sensitivity at the attended location, while decreasing it at unattended locations, relative to a neutral condition. By manipulating both 1st- and 2nd-order spatial frequency, we find that the effects of attention depend both on 2nd-order spatial frequency of the stimulus and the observer’s 2nd-order spatial resolution at the target location. At parafoveal locations, attention enhances 2nd-order contrast sensitivity to high, but not to low 2nd-order spatial frequencies; at peripheral locations attention also enhances sensitivity to low 2nd-order spatial frequencies. Control experiments rule out the possibility that these effects might be due to an increase in contrast sensitivity at the 1st-order stage of visual processing. Thus, exogenous attention affects 2nd-order contrast sensitivity at both attended and unattended locations. PMID:21356228

The privileged status of locality in consonant harmony

PubMed Central

Finley, Sara

2011-01-01

While the vast majority of linguistic processes apply locally, consonant harmony appears to be an exception. In this phonological process, consonants share the same value of a phonological feature, such as secondary place of articulation. In sibilant harmony, [s] and [ʃ] (‘sh’) alternate such that if a word contains the sound [ʃ], all [s] sounds become [ʃ]. This can apply locally as a first-order or non-locally as a second-order pattern. In the first-order case, no consonants intervene between the two sibilants (e.g., [pisasu], [piʃaʃu]). In second-order case, a consonant may intervene (e.g., [sipasu], [ʃipaʃu]). The fact that there are languages that allow second-order non-local agreement of consonant features has led some to question whether locality constraints apply to consonant harmony. This paper presents the results from two artificial grammar learning experiments that demonstrate the privileged role of locality constraints, even in patterns that allow second-order non-local interactions. In Experiment 1, we show that learners do not extend first-order non-local relationships in consonant harmony to second-order nonlocal relationships. In Experiment 2, we show that learners will extend a consonant harmony pattern with second-order long distance relationships to a consonant harmony with first-order long distance relationships. Because second-order non-local application implies first-order non-local application, but first-order non-local application does not imply second-order non-local application, we establish that local constraints are privileged even in consonant harmony. PMID:21686094

Parametric Study of Decay of Homogeneous Isotropic Turbulence Using Large Eddy Simulation

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Rumsey, Christopher L.; Rubinstein, Robert; Balakumar, Ponnampalam; Zang, Thomas A.

2012-01-01

Numerical simulations of decaying homogeneous isotropic turbulence are performed with both low-order and high-order spatial discretization schemes. The turbulent Mach and Reynolds numbers for the simulations are 0.2 and 250, respectively. For the low-order schemes we use either second-order central or third-order upwind biased differencing. For higher order approximations we apply weighted essentially non-oscillatory (WENO) schemes, both with linear and nonlinear weights. There are two objectives in this preliminary effort to investigate possible schemes for large eddy simulation (LES). One is to explore the capability of a widely used low-order computational fluid dynamics (CFD) code to perform LES computations. The other is to determine the effect of higher order accuracy (fifth, seventh, and ninth order) achieved with high-order upwind biased WENO-based schemes. Turbulence statistics, such as kinetic energy, dissipation, and skewness, along with the energy spectra from simulations of the decaying turbulence problem are used to assess and compare the various numerical schemes. In addition, results from the best performing schemes are compared with those from a spectral scheme. The effects of grid density, ranging from 32 cubed to 192 cubed, on the computations are also examined. The fifth-order WENO-based scheme is found to be too dissipative, especially on the coarser grids. However, with the seventh-order and ninth-order WENO-based schemes we observe a significant improvement in accuracy relative to the lower order LES schemes, as revealed by the computed peak in the energy dissipation and by the energy spectrum.

Implementation of home-based medication order entry at a community hospital.

PubMed

Thorne, Alicia; Williamson, Sarah; Jellison, Tara; Jellison, Chris

2009-11-01

The implementation of a home-based order-entry program at a community hospital is described. Parkview Hospital is a 600-bed, community-based facility located in Fort Wayne, Indiana, that provides 24-hour pharmacy services. The main purpose for establishing a home-based order-entry program was to provide extra pharmacist coverage during the event of a spontaneous order surge in an effort to maintain excellent customer service. A virtual private network (VPN) was created to ensure the security and confidentiality of patients' health care information. The names of volunteer pharmacists who met specific criteria and who were capable of performing home-based order entry were collected. These pharmacists were trained and tested in the home-based order-entry process. When home-based order-entry is needed, the lead pharmacist contacts the pharmacists on the list by telephone. If available, the pharmacists (maximum of three) are notified to log into the Internet, access the VPN, and perform order entry with the same vigilance, confidentiality, and care as they would onsite. Home-based order entry is discontinued when off-trigger points are met. Pharmacists entering orders from home are paid by the time spent conducting order entry. Pharmacists reported that the program was easy to contact home-based order-entry volunteers, there were no problems with logging into the VPNs, and turnaround time was close to our target of 25 minutes. A community-based hospital successfully implemented a home-based medication order-entry program. The program alleviated the shortage of pharmacists during spontaneous surges of medication orders.

7 CFR 1219.17 - Order.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE HASS AVOCADO PROMOTION, RESEARCH, AND INFORMATION Hass Avocado Promotion, Research, and Information Order Definitions § 1219.17 Order...

7 CFR 1214.12 - Order.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE CHRISTMAS TREE PROMOTION, RESEARCH, AND INFORMATION ORDER Christmas Tree Promotion, Research, and Information Order Definitions § 1214.12...

7 CFR 1214.12 - Order.

Code of Federal Regulations, 2012 CFR

2012-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE CHRISTMAS TREE PROMOTION, RESEARCH, AND INFORMATION ORDER Christmas Tree Promotion, Research, and Information Order Definitions § 1214.12...

7 CFR 1214.12 - Order.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE CHRISTMAS TREE PROMOTION, RESEARCH, AND INFORMATION ORDER Christmas Tree Promotion, Research, and Information Order Definitions § 1214.12...

7 CFR 1219.17 - Order.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE HASS AVOCADO PROMOTION, RESEARCH, AND INFORMATION Hass Avocado Promotion, Research, and Information Order Definitions § 1219.17 Order...

7 CFR 1219.17 - Order.

Code of Federal Regulations, 2012 CFR

2012-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE HASS AVOCADO PROMOTION, RESEARCH, AND INFORMATION Hass Avocado Promotion, Research, and Information Order Definitions § 1219.17 Order...

7 CFR 1219.17 - Order.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE HASS AVOCADO PROMOTION, RESEARCH, AND INFORMATION Hass Avocado Promotion, Research, and Information Order Definitions § 1219.17 Order...

7 CFR 1219.17 - Order.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE HASS AVOCADO PROMOTION, RESEARCH, AND INFORMATION Hass Avocado Promotion, Research, and Information Order Definitions § 1219.17 Order...

Roles of bond orientational ordering in glass transition and crystallization.

PubMed

Tanaka, Hajime

2011-07-20

It is widely believed that crystallization in three dimensions is primarily controlled by positional ordering, and not by bond orientational ordering. In other words, bond orientational ordering is usually considered to be merely a consequence of positional ordering and thus has often been ignored. This one-order-parameter (density) description may be reasonable when we consider an equilibrium liquid-solid transition, but may not be enough to describe a metastable state and the kinetics of the transition. Here we propose that bond orientational ordering can play a key role in (i) crystallization, (ii) the ordering to quasi-crystal and (iii) vitrification, which occurs under rather weak frustration against crystallization. In a metastable supercooled state before crystallization, a system generally tends to have bond orientational order at least locally as a result of a constraint of dense packing. For a system interacting with hard-core repulsions, the constraint is intrinsically of geometrical origin and thus the basic physics is the same as nematic ordering of rod-like particles upon densification. Furthermore, positional ordering is easily destroyed even by weak frustration such as polydispersity and anisotropic interactions which favour a symmetry not consistent with that of the equilibrium crystal. Thus we may say that vitrification can be achieved by disturbing and prohibiting long-range positional ordering. Even in such a situation, bond orientational ordering still survives, accompanying its critical-like fluctuations, which are the origin of dynamic heterogeneity for this case. This scenario naturally explains both the absence of positional order and the development of bond orientational order upon cooling in a supercooled state. Although our argument is speculative in nature, we emphasize that this physical picture can coherently explain crystallization, vitrification, quasi-crystallization and their relationship in a natural manner. For a strongly frustrated system, even bond orientational order can be destroyed. Even in such a case there may still appear a structural signature of dense packing, which is linked to slow dynamics.

75 FR 40817 - City of Pella, Iowa, v. Midwest Independent Transmission System Operator, Inc., MidAmerican...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-14

... Public Utilities and Transmitting Utilities, Order No. 888, FERC Stats. & Regs. ] 31,036 (1996), order on reh'g, Order No. 888-A, FERC Stats. & Regs. ] 31,048, order on reh'g, Order No. 888-B, 81 FERC ] 61...

75 FR 18203 - Desert Southwest Power, LLC; Notice of Petition for Declaratory Order

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-09

... Reform, Order No. 679, 71 FR 43294 (July 31, 2006), FERC Stats. & Regs. ] 31,222 (2006), order on reh'g, Order No. 679-A, 72 FR 1152 (Jan. 10, 2007), FERC Stats. & Regs. ] 31,236 (2006), order on reh'g, 119...

48 CFR 243.205-72 - Unpriced change orders.

Code of Federal Regulations, 2010 CFR

2010-10-01

... SYSTEM, DEPARTMENT OF DEFENSE CONTRACT MANAGEMENT CONTRACT MODIFICATIONS Change Orders 243.205-72 Unpriced change orders. See the clause prescriptions at 217.7406 for all unpriced change orders with an... 48 Federal Acquisition Regulations System 3 2010-10-01 2010-10-01 false Unpriced change orders...

46 CFR 113.35-15 - Mechanical engine order telegraph systems; application.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 4 2012-10-01 2012-10-01 false Mechanical engine order telegraph systems; application...) ELECTRICAL ENGINEERING COMMUNICATION AND ALARM SYSTEMS AND EQUIPMENT Engine Order Telegraph Systems § 113.35-15 Mechanical engine order telegraph systems; application. If a mechanical engine order telegraph...

46 CFR 113.35-15 - Mechanical engine order telegraph systems; application.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 4 2013-10-01 2013-10-01 false Mechanical engine order telegraph systems; application...) ELECTRICAL ENGINEERING COMMUNICATION AND ALARM SYSTEMS AND EQUIPMENT Engine Order Telegraph Systems § 113.35-15 Mechanical engine order telegraph systems; application. If a mechanical engine order telegraph...

46 CFR 113.35-15 - Mechanical engine order telegraph systems; application.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 4 2014-10-01 2014-10-01 false Mechanical engine order telegraph systems; application...) ELECTRICAL ENGINEERING COMMUNICATION AND ALARM SYSTEMS AND EQUIPMENT Engine Order Telegraph Systems § 113.35-15 Mechanical engine order telegraph systems; application. If a mechanical engine order telegraph...

46 CFR 113.35-15 - Mechanical engine order telegraph systems; application.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 4 2011-10-01 2011-10-01 false Mechanical engine order telegraph systems; application...) ELECTRICAL ENGINEERING COMMUNICATION AND ALARM SYSTEMS AND EQUIPMENT Engine Order Telegraph Systems § 113.35-15 Mechanical engine order telegraph systems; application. If a mechanical engine order telegraph...

77 FR 26911 - Processed Raspberry Promotion, Research, and Information Order

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-08

...-FR] RIN 0581-AC79 Processed Raspberry Promotion, Research, and Information Order AGENCY: Agricultural... Promotion, Research, and Information Order (Order). The program will be implemented under the Commodity Promotion, Research, and Information Act of 1996 (1996 Act). Under the Order, producers of raspberries for...

7 CFR 1033.13 - Producer milk.

Code of Federal Regulations, 2010 CFR

2010-01-01

... and Orders; Milk), DEPARTMENT OF AGRICULTURE MILK IN THE MIDEAST MARKETING AREA Order Regulating... continuously retained producer status since that time. If a dairy farmer loses producer status under the order... as defined under the order in this part or any other Federal milk order for the preceding three...

7 CFR 1033.13 - Producer milk.

Code of Federal Regulations, 2011 CFR

2011-01-01

... and Orders; Milk), DEPARTMENT OF AGRICULTURE MILK IN THE MIDEAST MARKETING AREA Order Regulating... continuously retained producer status since that time. If a dairy farmer loses producer status under the order... as defined under the order in this part or any other Federal milk order for the preceding three...

48 CFR 243.205-72 - Unpriced change orders.

Code of Federal Regulations, 2011 CFR

2011-10-01

... SYSTEM, DEPARTMENT OF DEFENSE CONTRACT MANAGEMENT CONTRACT MODIFICATIONS Change Orders 243.205-72 Unpriced change orders. See the clause prescriptions at 217.7406 for all unpriced change orders with an... 48 Federal Acquisition Regulations System 3 2011-10-01 2011-10-01 false Unpriced change orders...

48 CFR 213.7002 - Purchase orders.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 3 2010-10-01 2010-10-01 false Purchase orders. 213.7002... Acquisition Procedures Under the 8(a) Program 213.7002 Purchase orders. The contracting officer need not obtain a contractor's written acceptance of a purchase order or modification of a purchase order for an...

3 CFR 13524 - Executive Order 13524 of December 16, 2009. Amending Executive Order 12425 Designating Interpol...

Code of Federal Regulations, 2010 CFR

2010-01-01

... Privileges, Exemptions, and Immunities 13524 Order 13524 Presidential Documents Executive Orders Executive... Public International Organization Entitled To Enjoy Certain Privileges, Exemptions, and Immunities By the..., including section 1 of the International Organizations Immunities Act (22 U.S.C. 288), and in order to...

78 FR 316 - Order of Succession for the Office of Housing

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-03

... DEPARTMENT OF HOUSING AND URBAN DEVELOPMENT [Docket No. FR-5673-D-01] Order of Succession for the..., HUD. ACTION: Notice of Order of Succession. SUMMARY: In this notice, the Acting Assistant Secretary for Housing designates the Order of Succession for the Office of Housing. This Order of Succession...

77 FR 37237 - Order of Succession for the Office of Housing

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-20

... DEPARTMENT OF HOUSING AND URBAN DEVELOPMENT [Docket No. FR-5557-D-02] Order of Succession for the.... ACTION: Notice of Order of Succession. SUMMARY: In this notice, the Acting Assistant Secretary for Housing designates the Order of Succession for the Office of Housing. This Order of Succession supersedes...

Fractional System Identification: An Approach Using Continuous Order-Distributions

NASA Technical Reports Server (NTRS)

Hartley, Tom T.; Lorenzo, Carl F.

1999-01-01

This paper discusses the identification of fractional- and integer-order systems using the concept of continuous order-distribution. Based on the ability to define systems using continuous order-distributions, it is shown that frequency domain system identification can be performed using least squares techniques after discretizing the order-distribution.

46 CFR 113.35-9 - Mechanical engine order telegraph systems.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 4 2010-10-01 2010-10-01 false Mechanical engine order telegraph systems. 113.35-9... COMMUNICATION AND ALARM SYSTEMS AND EQUIPMENT Engine Order Telegraph Systems § 113.35-9 Mechanical engine order telegraph systems. (a) Each mechanical engine order telegraph system must consist of transmitters and...

40 CFR 90.503 - Test orders.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 20 2014-07-01 2013-07-01 true Test orders. 90.503 Section 90.503....503 Test orders. (a) The Administrator shall require any testing under this subpart by means of a test order addressed to the manufacturer. (b) The test order will be signed by the Assistant Administrator...

48 CFR 42.1303 - Stop-work orders.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Stop-work orders. 42.1303... CONTRACT ADMINISTRATION AND AUDIT SERVICES Suspension of Work, Stop-Work Orders, and Government Delay of Work 42.1303 Stop-work orders. (a) Stop-work orders may be used, when appropriate, in any negotiated...

48 CFR 42.1303 - Stop-work orders.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Stop-work orders. 42.1303... CONTRACT ADMINISTRATION AND AUDIT SERVICES Suspension of Work, Stop-Work Orders, and Government Delay of Work 42.1303 Stop-work orders. (a) Stop-work orders may be used, when appropriate, in any negotiated...

28 CFR 0.180 - Documents designated as orders.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Orders of the Attorney General § 0.180 Documents designated as orders. All documents relating to the... by the Attorney General or to general departmental policy shall be designated as orders and shall be issued only by the Attorney General in a separate, numbered series. Classified orders shall be identified...

21 CFR 1305.27 - Preservation of electronic orders.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 9 2013-04-01 2013-04-01 false Preservation of electronic orders. 1305.27 Section... II CONTROLLED SUBSTANCES Electronic Orders § 1305.27 Preservation of electronic orders. (a) A... two years. (c) If electronic order records are maintained on a central server, the records must be...

21 CFR 1305.27 - Preservation of electronic orders.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 9 2012-04-01 2012-04-01 false Preservation of electronic orders. 1305.27 Section... II CONTROLLED SUBSTANCES Electronic Orders § 1305.27 Preservation of electronic orders. (a) A... two years. (c) If electronic order records are maintained on a central server, the records must be...

21 CFR 1305.26 - Lost electronic orders.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 9 2014-04-01 2014-04-01 false Lost electronic orders. 1305.26 Section 1305.26... CONTROLLED SUBSTANCES Electronic Orders § 1305.26 Lost electronic orders. (a) If a purchaser determines that an unfilled electronic order has been lost before or after receipt, the purchaser must provide, to...

21 CFR 1305.27 - Preservation of electronic orders.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 9 2011-04-01 2011-04-01 false Preservation of electronic orders. 1305.27 Section... II CONTROLLED SUBSTANCES Electronic Orders § 1305.27 Preservation of electronic orders. (a) A... two years. (c) If electronic order records are maintained on a central server, the records must be...

21 CFR 1305.26 - Lost electronic orders.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 9 2011-04-01 2011-04-01 false Lost electronic orders. 1305.26 Section 1305.26... CONTROLLED SUBSTANCES Electronic Orders § 1305.26 Lost electronic orders. (a) If a purchaser determines that an unfilled electronic order has been lost before or after receipt, the purchaser must provide, to...

21 CFR 1305.27 - Preservation of electronic orders.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 9 2014-04-01 2014-04-01 false Preservation of electronic orders. 1305.27 Section... II CONTROLLED SUBSTANCES Electronic Orders § 1305.27 Preservation of electronic orders. (a) A... two years. (c) If electronic order records are maintained on a central server, the records must be...

21 CFR 1305.26 - Lost electronic orders.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 9 2010-04-01 2010-04-01 false Lost electronic orders. 1305.26 Section 1305.26... CONTROLLED SUBSTANCES Electronic Orders § 1305.26 Lost electronic orders. (a) If a purchaser determines that an unfilled electronic order has been lost before or after receipt, the purchaser must provide, to...

21 CFR 1305.26 - Lost electronic orders.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 9 2012-04-01 2012-04-01 false Lost electronic orders. 1305.26 Section 1305.26... CONTROLLED SUBSTANCES Electronic Orders § 1305.26 Lost electronic orders. (a) If a purchaser determines that an unfilled electronic order has been lost before or after receipt, the purchaser must provide, to...

21 CFR 1305.26 - Lost electronic orders.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 9 2013-04-01 2013-04-01 false Lost electronic orders. 1305.26 Section 1305.26... CONTROLLED SUBSTANCES Electronic Orders § 1305.26 Lost electronic orders. (a) If a purchaser determines that an unfilled electronic order has been lost before or after receipt, the purchaser must provide, to...

21 CFR 1305.27 - Preservation of electronic orders.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 9 2010-04-01 2010-04-01 false Preservation of electronic orders. 1305.27 Section... II CONTROLLED SUBSTANCES Electronic Orders § 1305.27 Preservation of electronic orders. (a) A... two years. (c) If electronic order records are maintained on a central server, the records must be...

76 FR 65357 - Tart Cherries Grown in Michigan, New York, Pennsylvania, Oregon, Utah, Washington, and Wisconsin...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-21

...; Suspension of Order Regulations Regarding Random Row Diversion AGENCY: Agricultural Marketing Service, USDA... marketing order for tart cherries (order). The order regulates the handling of tart cherries grown in the... Christian D. Nissen, Regional Manager, Southeast Marketing Field Office, Marketing Order and Agreement...

The Effect of Birth Order on Roommate Compatibility

ERIC Educational Resources Information Center

Schuh, John H.; Williams, Ondre J.

1977-01-01

A group of students were matched on the basis of compatible birth order; another was matched on the basis of conflicting birth order. After a month's experience in a residence hall their compatibility was examined. Students with conflicting birth order were more compatible than those with the same birth order. (Author)

39 CFR 762.30 - Disbursement postal money orders issued to incompetent payees.

Code of Federal Regulations, 2010 CFR

2010-07-01

... shall be forwarded to the Money Order Division, Postal Data Center, P.O. Box 14963, St. Louis, MO 63182... 39 Postal Service 1 2010-07-01 2010-07-01 false Disbursement postal money orders issued to... OBLIGATIONS; DISBURSEMENT POSTAL MONEY ORDERS DISBURSEMENT POSTAL MONEY ORDERS Endorsements, Payment...

39 CFR 762.31 - Disbursement postal money orders issued to deceased payees.

Code of Federal Regulations, 2010 CFR

2010-07-01

... should be returned to the Money Order Division, Postal Data Center, P.O. Box 14963, St. Louis, MO 63182... 39 Postal Service 1 2010-07-01 2010-07-01 false Disbursement postal money orders issued to... OBLIGATIONS; DISBURSEMENT POSTAL MONEY ORDERS DISBURSEMENT POSTAL MONEY ORDERS Endorsements, Payment...

76 FR 70062 - Fraser River Sockeye and Pink Salmon Fisheries; Inseason Orders

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-10

...-XA803 Fraser River Sockeye and Pink Salmon Fisheries; Inseason Orders AGENCY: National Marine Fisheries...; inseason orders. SUMMARY: NMFS publishes Fraser River salmon inseason orders to regulate treaty and non-treaty (all citizen) commercial salmon fisheries in U.S. waters. The orders were issued by the Fraser...

77 FR 60631 - Fraser River Sockeye Salmon Fisheries; Inseason Orders

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-04

...-XC222 Fraser River Sockeye Salmon Fisheries; Inseason Orders AGENCY: National Marine Fisheries Service...; inseason orders. SUMMARY: NMFS publishes Fraser River salmon inseason orders to regulate treaty and non-treaty (all citizen) commercial salmon fisheries in U.S. waters. The orders were issued by the Fraser...

78 FR 69002 - Fraser River Sockeye and Pink Salmon Fisheries; Inseason Orders

Federal Register 2010, 2011, 2012, 2013, 2014

2013-11-18

...-XC965 Fraser River Sockeye and Pink Salmon Fisheries; Inseason Orders AGENCY: National Marine Fisheries...; inseason orders. SUMMARY: NMFS publishes Fraser River salmon inseason orders to regulate treaty and non-treaty (all citizen) commercial salmon fisheries in U.S. waters. The orders were issued by the Fraser...

75 FR 78929 - Fraser River Sockeye Salmon Fisheries; Inseason Orders

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-17

...-XZ20 Fraser River Sockeye Salmon Fisheries; Inseason Orders AGENCY: National Marine Fisheries Service...; inseason orders; request for comments. SUMMARY: NMFS publishes Fraser River salmon inseason orders to regulate salmon fisheries in U.S. waters. The orders were issued by the Fraser River Panel (Panel) of the...

46 CFR Section 1 - What this order does.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 8 2010-10-01 2010-10-01 false What this order does. Section 1 Section 1 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION A-NATIONAL SHIPPING AUTHORITY PROCEDURE TO BE... NSA ORDER NO. 47 Section 1 What this order does. This order prescribes procedures for the preparation...

46 CFR Section 1 - What this order does.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 8 2013-10-01 2013-10-01 false What this order does. Section 1 Section 1 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION A-NATIONAL SHIPPING AUTHORITY PROCEDURE TO BE... NSA ORDER NO. 47 Section 1 What this order does. This order prescribes procedures for the preparation...

46 CFR Section 1 - What this order does.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 8 2014-10-01 2014-10-01 false What this order does. Section 1 Section 1 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION A-NATIONAL SHIPPING AUTHORITY PROCEDURE TO BE... NSA ORDER NO. 47 Section 1 What this order does. This order prescribes procedures for the preparation...

An Analysis of the Air Force Government Operated Civil Engineering Supply Store Logistic System: How Can It Be Improved?

DTIC Science & Technology

1990-09-01

6 Logistics Systems ............ 7 GOCESS Operation . . . . . . . ..... 9 Work Order Processing . . . . ... 12 Job Order Processing . . . . . . . . . . 14...orders and job orders to the Material Control Section will be discussed separately. Work Order Processing . Figure 2 illustrates typical WO processing...logistics function. The JO processing is similar. Job Order Processing . Figure 3 illustrates typical JO processing in a GOCESS operation. As with WOs, this

Effects of time ordering in quantum nonlinear optics

NASA Astrophysics Data System (ADS)

Quesada, Nicolás; Sipe, J. E.

2014-12-01

We study time-ordering corrections to the description of spontaneous parametric down-conversion (SPDC), four-wave mixing (SFWM), and frequency conversion using the Magnus expansion. Analytic approximations to the evolution operator that are unitary are obtained. They are Gaussian preserving, and allow us to understand order-by-order the effects of time ordering. We show that the corrections due to time ordering vanish exactly if the phase-matching function is sufficiently broad. The calculation of the effects of time ordering on the joint spectral amplitude of the photons generated in SPDC and SFWM are reduced to quadrature.

An analysis of commitment strategies in planning: The details

NASA Technical Reports Server (NTRS)

Minton, Steven; Bresina, John; Drummond, Mark; Philips, Andrew B.

1991-01-01

We compare the utility of different commitment strategies in planning. Under a 'least commitment strategy', plans are represented as partial orders and operators are ordered only when interactions are detected. We investigate claims of the inherent advantages of planning with partial orders, as compared to planning with total orders. By focusing our analysis on the issue of operator ordering commitment, we are able to carry out a rigorous comparative analysis of two planners. We show that partial-order planning can be more efficient than total-order planning, but we also show that this is not necessarily so.