Molecular dynamics study of some non-hydrogen-bonding base pair DNA strands

NASA Astrophysics Data System (ADS)

Tiwari, Rakesh K.; Ojha, Rajendra P.; Tiwari, Gargi; Pandey, Vishnudatt; Mall, Vijaysree

2018-05-01

In order to elucidate the structural activity of hydrophobic modified DNA, the DMMO2-D5SICS, base pair is introduced as a constituent in different set of 12-mer and 14-mer DNA sequences for the molecular dynamics (MD) simulation in explicit water solvent. AMBER 14 force field was employed for each set of duplex during the 200ns production-dynamics simulation in orthogonal-box-water solvent by the Particle-Mesh-Ewald (PME) method in infinite periodic boundary conditions (PBC) to determine conformational parameters of the complex. The force-field parameters of modified base-pair were calculated by Gaussian-code using Hartree-Fock /ab-initio methodology. RMSD Results reveal that the conformation of the duplex is sequence dependent and the binding energy of the complex depends on the position of the modified base-pair in the nucleic acid strand. We found that non-bonding energy had a significant contribution to stabilising such type of duplex in comparison to electrostatic energy. The distortion produced within strands by such type of base-pair was local and destabilised the duplex integrity near to substitution, moreover the binding energy of duplex depends on the position of substitution of hydrophobic base-pair and the DNA sequence and strongly supports the corresponding experimental study.

Early diagnosis of a Mexican variant of Papaya meleira virus (PMeV-Mx) by RT-PCR.

PubMed

Zamudio-Moreno, E; Ramirez-Prado, J H; Moreno-Valenzuela, O A; Lopez-Ochoa, L A

2015-02-06

Papaya meleira disease was identified in Brazil in the 1980s. The disease is caused by a double-stranded RNA virus known as Papaya meleira virus (PMeV), which has also been recently reported in Mexico. However, previously reported PMeV primers failed to diagnose the Mexican form of the disease. A genomic approach was used to identify sequences of the Mexican virus isolate, referred here to as PMeV-Mx, to develop a diagnostic method. A mini cDNA library was generated using total RNA from the latex of fruits; this RNA was also sequenced using the Illumina platform. Sequences corresponding to the previously reported 669-base pair sequence for PMeV from Brazil (PMeV-Br) were identified within the PMeV-Mx genome, exhibiting 79-92% identity with PMeV-Br. In addition, a new sequence of 1154-base pairs encoding a putative RNA-dependent RNA polymerase was identified in PMeV-Mx. Primers designed against this sequence detected both virus isolates, 2 amplicons of 173 and 491 base pairs from PMeV-Br and PMeV-Mx, and shared 100 and 98% identity, respectively. PMeV-Mx was found in the latex of fruits, in seedlings, and in the leaves, flowers, petioles, and seeds of mature plants. PMeV-Mx was more abundant in the latex of fruits than in the leaves. The limit of detection of the CB38/CB39 primer pair was 1 fg and 1 pg using total RNA extracted from the latex of fruits and from seedlings, respectively. A sensitive and early diagnosis protocol was developed; this method will enable the certification of seeds and seedlings prior to transplantation to the field.

Behavior of Solvent-Exposed Hydrophobic Groove in the Anti-Apoptotic Bcl-XL Protein: Clues for Its Ability to Bind Diverse BH3 Ligands from MD Simulations

PubMed Central

Sankararamakrishnan, Ramasubbu

2013-01-01

Bcl-XL is a member of Bcl-2 family of proteins involved in the regulation of intrinsic pathway of apoptosis. Its overexpression in many human cancers makes it an important target for anti-cancer drugs. Bcl-XL interacts with the BH3 domain of several pro-apoptotic Bcl-2 partners. This helical bundle protein has a pronounced hydrophobic groove which acts as a binding region for the BH3 domains. Eight independent molecular dynamics simulations of the apo/holo forms of Bcl-XL were carried out to investigate the behavior of solvent-exposed hydrophobic groove. The simulations used either a twin-range cut-off or particle mesh Ewald (PME) scheme to treat long-range interactions. Destabilization of the BH3 domain-containing helix H2 was observed in all four twin-range cut-off simulations. Most of the other major helices remained stable. The unwinding of H2 can be related to the ability of Bcl-XL to bind diverse BH3 ligands. The loss of helical character can also be linked to the formation of homo- or hetero-dimers in Bcl-2 proteins. Several experimental studies have suggested that exposure of BH3 domain is a crucial event before they form dimers. Thus unwinding of H2 seems to be functionally very important. The four PME simulations, however, revealed a stable helix H2. It is possible that the H2 unfolding might occur in PME simulations at longer time scales. Hydrophobic residues in the hydrophobic groove are involved in stable interactions among themselves. The solvent accessible surface areas of bulky hydrophobic residues in the groove are significantly buried by the loop LB connecting the helix H2 and subsequent helix. These observations help to understand how the hydrophobic patch in Bcl-XL remains stable in the solvent-exposed state. We suggest that both the destabilization of helix H2 and the conformational heterogeneity of loop LB are important factors for binding of diverse ligands in the hydrophobic groove of Bcl-XL. PMID:23468841

Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method

NASA Astrophysics Data System (ADS)

dos Santos, Alexandre P.; Girotto, Matheus; Levin, Yan

2016-04-01

We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by the 3d periodic images of the walls is constant inside the simulation cell, with the field produced by the transverse images of the charged plates canceling out. The non-neutral confined electrolyte in an external potential can be simulated using 3d Ewald summation with a suitable renormalization of the electrostatic energy, to remove a divergence, and a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting a particle-particle particle-mesh approach.

Objective Molecular Dynamics with Self-consistent Charge Density Functional Tight-Binding (SCC-DFTB) Method

NASA Astrophysics Data System (ADS)

Dumitrica, Traian; Hourahine, Ben; Aradi, Balint; Frauenheim, Thomas

We discus the coupling of the objective boundary conditions into the SCC density functional-based tight binding code DFTB+. The implementation is enabled by a generalization to the helical case of the classical Ewald method, specifically by Ewald-like formulas that do not rely on a unit cell with translational symmetry. The robustness of the method in addressing complex hetero-nuclear nano- and bio-fibrous systems is demonstrated with illustrative simulations on a helical boron nitride nanotube, a screw dislocated zinc oxide nanowire, and an ideal double-strand DNA. Work supported by NSF CMMI 1332228.

Cross-national comparison of prenatal methamphetamine exposure on infant and early child physical growth: A natural experiment

PubMed Central

Abar, Beau; LaGasse, Linda L.; Wouldes, Trecia; Derauf, Chris; Newman, Elana; Shah, Rizwan; Smith, Lynne M.; Arria, Amelia M.; Huestis, Marilyn A.; DellaGrotta, Sheri; Dansereau, Lynne M.; Wilcox, Tara; Neal, Charles R.; Lester, Barry M.

2013-01-01

The current study seeks to compare the effects of prenatal methamphetamine exposure (PME) on infant and child physical growth between the United States (US) and New Zealand (NZ). This cross-national comparison provides a unique opportunity to examine the potential impact of services provided to drug using mothers on child health. Methods The longitudinal Infant Development, Environment and Lifestyle (IDEAL) study of PME from birth to 36 months was conducted in the US and NZ. The US cohort included 204 children with PME and 212 non-PME matched comparisons (NPME); the NZ cohort included 108 children with PME and 115 NPME matched comparisons. Latent growth curve models were used to examine effects of PME, country of origin, and the country × PME interaction on growth in length/height and weight. Results In regard to length/height, PME and country of origin were associated with initial length and growth over time. There was also a significant interaction effect, such that children with PME in the US were shorter at birth than children with PME in NZ after controlling for other prenatal exposures, infant set, socioeconomic status, and maternal height. In regard to weight, there was only an effect of country of origin. Conclusions Effects of PME on infant and child growth were shown to differ across countries, with exposed children in NZ faring better than exposed children in the US. Implications for prevention programs and public policy are discussed. PMID:23943149

Efficient calculation of many-body induced electrostatics in molecular systems

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

McLaughlin, Keith, E-mail: kmclaugh@mail.usf.edu; Cioce, Christian R.; Pham, Tony

Potential energy functions including many-body polarization are in widespread use in simulations of aqueous and biological systems, metal-organics, molecular clusters, and other systems where electronically induced redistribution of charge among local atomic sites is of importance. The polarization interactions, treated here via the methods of Thole and Applequist, while long-ranged, can be computed for moderate-sized periodic systems with extremely high accuracy by extending Ewald summation to the induced fields as demonstrated by Nymand, Sala, and others. These full Ewald polarization calculations, however, are expensive and often limited to very small systems, particularly in Monte Carlo simulations, which may require energymore » evaluation over several hundred-thousand configurations. For such situations, it shall be shown that sufficiently accurate computation of the polarization energy can be produced in a fraction of the central processing unit (CPU) time by neglecting the long-range extension to the induced fields while applying the long-range treatments of Ewald or Wolf to the static fields; these methods, denoted Ewald E-Static and Wolf E-Static (WES), respectively, provide an effective means to obtain polarization energies for intermediate and large systems including those with several thousand polarizable sites in a fraction of the CPU time. Furthermore, we shall demonstrate a means to optimize the damping for WES calculations via extrapolation from smaller trial systems.« less

Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility

PubMed Central

Cerutti, David S.; Duke, Robert E.; Darden, Thomas A.; Lybrand, Terry P.

2009-01-01

We draw on an old technique for improving the accuracy of mesh-based field calculations to extend the popular Smooth Particle Mesh Ewald (SPME) algorithm as the Staggered Mesh Ewald (StME) algorithm. StME improves the accuracy of computed forces by up to 1.2 orders of magnitude and also reduces the drift in system momentum inherent in the SPME method by averaging the results of two separate reciprocal space calculations. StME can use charge mesh spacings roughly 1.5× larger than SPME to obtain comparable levels of accuracy; the one mesh in an SPME calculation can therefore be replaced with two separate meshes, each less than one third of the original size. Coarsening the charge mesh can be balanced with reductions in the direct space cutoff to optimize performance: the efficiency of StME rivals or exceeds that of SPME calculations with similarly optimized parameters. StME may also offer advantages for parallel molecular dynamics simulations because it permits the use of coarser meshes without requiring higher orders of charge interpolation and also because the two reciprocal space calculations can be run independently if that is most suitable for the machine architecture. We are planning other improvements to the standard SPME algorithm, and anticipate that StME will work synergistically will all of them to dramatically improve the efficiency and parallel scaling of molecular simulations. PMID:20174456

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions.

PubMed

Isele-Holder, Rolf E; Mitchell, Wayne; Ismail, Ahmed E

2012-11-07

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's O(N log N) scaling behavior allows its application to large-scale simulations. We carefully determine a set of parameters for the solver that provides accurate results and efficient computation. We perform a series of simulations with Lennard-Jones particles, SPC/E water, and hexane to show that with our choice of parameters the dependence of physical results on the chosen cutoff radius is removed. Physical results and computation time of these simulations are compared to results obtained using either a plain cutoff or a traditional Ewald sum for dispersion.

Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO2 ] ↔ [Ni-NO] redox couple using DFT methods.

PubMed

Tsipis, Athanassios C

2017-07-15

The (nitro)(N-methyldithiocarbamato)(trimethylphospane)nickel(II), [Ni(NO 2 )(S 2 CNHMe)(PMe 3 )] complex catalyses efficiently the O-atom transfer reactions to CO and acetylene. Energetically feasible sequence of elementary steps involved in the catalytic cycle of the air oxidation of CO and acetylene are proposed promoted by the Ni(NO 2 )(S 2 CNHMe)(PMe 3 )] ↔ Ni(NO 2 )(S 2 CNHMe)(PMe 3 ) redox couple using DFT methods both in vacuum and dichloromethane solutions. The catalytic air oxidation of HC≡CH involves formation of a five-member metallacycle intermediate, via a [3 + 2] cyclo-addition reaction of HC≡CH to the Ni-N = O moiety of the Ni(NO 2 )(S 2 CNHMe)(PMe 3 )] complex, followed by a β H-atom migration toward the C α carbon atom of the coordinated acetylene and release of the oxidation product (ketene). The geometric and energetic reaction profile for the reversible [Ni( κN1-NO 2 )(S 2 CNHMe)(PMe 3 )] ⇌ [Ni( κO,O2-ONO)(S 2 CNHMe)(PMe 3 )] linkage isomerization has also been modeled by DFT calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Insulinotrophic and insulin-like effects of a high molecular weight aqueous extract of Pterocarpus marsupium Roxb. hardwood.

PubMed

Mohankumar, Suresh K; O'Shea, Tim; McFarlane, James R

2012-05-07

Pterocarpus marsupium Roxb. (PM) is an Ayurvedic traditional medicine well known for its antidiabetic potential. To fractionate the antidiabetic constituent(s) of the aqueous of extract of PM hardwood (PME). Bio-assay methods including, insulin secretion from mouse pancreas and glucose uptake by mouse skeletal muscle, were used to determine and fractionate the antidiabetic activity of PME. Results obtained from the in vitro experiments were then verified by examining the effect of PME on glucose clearance in normoglycemic, non-diabetic sheep in vivo. Exposure of mouse pancreatic and muscle tissues to PME stimulated the insulin secretion and glucose uptake, respectively, in a concentration-dependent manner. PME-mediated muscle glucose uptake was not potentiated in the presence of insulin indicating that PME acts via pathways which are utilized by insulin. Bio-assay-guided fractionation of PME yielded a high molecular weight fraction which had potent antidiabetic properties in vitro, and in in vivo. Our findings, we believe for the first time, provide novel insights for the antidiabetic constituents of PM and demonstrate that a high molecular weight constituent(s) of PM has potent insulinotrophic and insulin-like properties. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Perfusion chromatography separation of the tomato fruit-specific pectin methylesterase from a semipurified commercial enzyme preparation.

PubMed

Savary, B J

2001-08-01

A rapid and simple method was developed, using perfusion chromatography media, to separate the fruit-specific pectin methylesterase (PME) isoform from the depolymerizing enzyme polygalacturonase (PG) and other contaminating pectinases present in a commercial tomato enzyme preparation. Pectinase activities were adsorbed onto a Poros HS (a strong cation exchanger) column in 20 M HEPES buffer at pH 7.5. The fruit-specific PME was eluted from the column with 80 mM NaCl, followed by a step to 300 mM NaCl to elute PG activity. Rechromatography of the PME activity peak with a linear gradient further resolved two PME isoenzymes and removed residual traces of PG activity. The PG activity peak was further treated with lectin affinity chromatography to provide purified PG enzyme, which was separated from a salt-dependent PME (tentatively identified as a "ubiquitous-type" isoform), and a pectin acetylesterase. The later enzyme has not been reported previously in tomato. This method provides monocomponent enzymes that will be useful for studying enzyme mechanisms and for modifying pectin structure and functional properties.

Risk for Neurobehavioral Disinhibition in Prenatal Methamphetamine-Exposed Young Children with Positive Hair Toxicology Results

PubMed Central

Himes, Sarah K.; LaGasse, Linda L.; Derauf, Chris; Newman, Elana; Smith, Lynne M.; Arria, Amelia M.; Grotta, Sheri A. Della; Dansereau, Lynne M.; Abar, Beau; Neal, Charles R.; Lester, Barry M.; Huestis, Marilyn A.

2014-01-01

Background The objective was to evaluate effects of prenatal methamphetamine exposure (PME) and postnatal drug exposures identified by child hair analysis on neurobehavioral disinhibition at 6.5 years of age. Methods Mother-infant pairs were enrolled in the Infant Development, Environment, and Lifestyle (IDEAL) Study in Los Angeles, Honolulu, Tulsa and Des Moines. PME was determined by maternal self-report and/or positive meconium results. At the 6.5-year follow-up visit, hair was collected and analyzed for methamphetamine, tobacco, cocaine, and cannabinoid markers. Child behavioral and executive function test scores were aggregated to evaluate child neurobehavioral disinhibition. Hierarchical linear regression models assessed the impact of PME, postnatal substances, and combined PME with postnatal drug exposures on the child’s neurobehavioral disinhibition aggregate score. Past year caregiver substance use was compared to child hair results. Results A total of 264 children were evaluated. Significantly more PME children (n=133) had hair positive for methamphetamine/amphetamine (27.1% versus 8.4%) and nicotine/cotinine (38.3% versus 25.2%) than children without PME (n=131). Overall, no significant differences in analyte hair concentrations were noted between groups. Significant differences in behavioral and executive function were observed between children with and without PME. No independent effects of postnatal methamphetamine or tobacco exposure, identified by positive hair test, were noted and no additional neurobehavioral disinhibition was observed in PME children with postnatal drug exposures, as compared to PME children without postnatal exposure. Conclusions Child hair testing offered a non-invasive means to evaluate postnatal environmental drug exposure, although no effects from postnatal drug exposure alone were seen. PME, alone and in combination with postnatal drug exposures, was associated with behavioral and executive function deficits at 6.5 years. PMID:24518561

Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations

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

Ojeda-May, Pedro; Pu, Jingzhi, E-mail: jpu@iupui.edu

The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) molecular dynamics simulations. In this development, we split the QM/MM electrostatic potential energy function into the conventional Coulomb r{sup −1} term and a term that contains the DSF contribution. The former is handled by the standard machinery of cutoff-based QM/MM simulations whereas the latter is incorporated into the QM/MM interaction Hamiltonian as amore » Fock matrix correction. We tested the resulting QM/MM-DSF method for two solution-phase reactions, i.e., the association of ammonium and chloride ions and a symmetric SN{sub 2} reaction in which a methyl group is exchanged between two chloride ions. The performance of the QM/MM-DSF method was assessed by comparing the potential of mean force (PMF) profiles with those from the QM/MM-Ewald and QM/MM-isotropic periodic sum (IPS) methods, both of which include long-range electrostatics explicitly. For ion association, the QM/MM-DSF method successfully eliminates the artificial free energy drift observed in the QM/MM-Cutoff simulations, in a remarkable agreement with the two long-range-containing methods. For the SN{sub 2} reaction, the free energy of activation obtained by the QM/MM-DSF method agrees well with both the QM/MM-Ewald and QM/MM-IPS results. The latter, however, requires a greater cutoff distance than QM/MM-DSF for a proper convergence of the PMF. Avoiding time-consuming lattice summation, the QM/MM-DSF method yields a 55% reduction in computational cost compared with the QM/MM-Ewald method. These results suggest that, in addition to QM/MM-IPS, the QM/MM-DSF method may serve as another efficient and accurate alternative to QM/MM-Ewald for treating electrostatics in condensed-phase simulations of chemical reactions.« less

Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations.

PubMed

Ojeda-May, Pedro; Pu, Jingzhi

2015-11-07

The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) molecular dynamics simulations. In this development, we split the QM/MM electrostatic potential energy function into the conventional Coulomb r(-1) term and a term that contains the DSF contribution. The former is handled by the standard machinery of cutoff-based QM/MM simulations whereas the latter is incorporated into the QM/MM interaction Hamiltonian as a Fock matrix correction. We tested the resulting QM/MM-DSF method for two solution-phase reactions, i.e., the association of ammonium and chloride ions and a symmetric SN2 reaction in which a methyl group is exchanged between two chloride ions. The performance of the QM/MM-DSF method was assessed by comparing the potential of mean force (PMF) profiles with those from the QM/MM-Ewald and QM/MM-isotropic periodic sum (IPS) methods, both of which include long-range electrostatics explicitly. For ion association, the QM/MM-DSF method successfully eliminates the artificial free energy drift observed in the QM/MM-Cutoff simulations, in a remarkable agreement with the two long-range-containing methods. For the SN2 reaction, the free energy of activation obtained by the QM/MM-DSF method agrees well with both the QM/MM-Ewald and QM/MM-IPS results. The latter, however, requires a greater cutoff distance than QM/MM-DSF for a proper convergence of the PMF. Avoiding time-consuming lattice summation, the QM/MM-DSF method yields a 55% reduction in computational cost compared with the QM/MM-Ewald method. These results suggest that, in addition to QM/MM-IPS, the QM/MM-DSF method may serve as another efficient and accurate alternative to QM/MM-Ewald for treating electrostatics in condensed-phase simulations of chemical reactions.

Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations

NASA Astrophysics Data System (ADS)

Ojeda-May, Pedro; Pu, Jingzhi

2015-11-01

The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) molecular dynamics simulations. In this development, we split the QM/MM electrostatic potential energy function into the conventional Coulomb r-1 term and a term that contains the DSF contribution. The former is handled by the standard machinery of cutoff-based QM/MM simulations whereas the latter is incorporated into the QM/MM interaction Hamiltonian as a Fock matrix correction. We tested the resulting QM/MM-DSF method for two solution-phase reactions, i.e., the association of ammonium and chloride ions and a symmetric SN2 reaction in which a methyl group is exchanged between two chloride ions. The performance of the QM/MM-DSF method was assessed by comparing the potential of mean force (PMF) profiles with those from the QM/MM-Ewald and QM/MM-isotropic periodic sum (IPS) methods, both of which include long-range electrostatics explicitly. For ion association, the QM/MM-DSF method successfully eliminates the artificial free energy drift observed in the QM/MM-Cutoff simulations, in a remarkable agreement with the two long-range-containing methods. For the SN2 reaction, the free energy of activation obtained by the QM/MM-DSF method agrees well with both the QM/MM-Ewald and QM/MM-IPS results. The latter, however, requires a greater cutoff distance than QM/MM-DSF for a proper convergence of the PMF. Avoiding time-consuming lattice summation, the QM/MM-DSF method yields a 55% reduction in computational cost compared with the QM/MM-Ewald method. These results suggest that, in addition to QM/MM-IPS, the QM/MM-DSF method may serve as another efficient and accurate alternative to QM/MM-Ewald for treating electrostatics in condensed-phase simulations of chemical reactions.

Cortisol Reactivity in Two-Year-Old Children Prenatally Exposed to Methamphetamine

PubMed Central

Kirlic, Namik; Newman, Elana; LaGasse, Linda L.; Derauf, Chris; Shah, Rizwan; Smith, Lynne M.; Arria, Amelia M.; Huestis, Marilyn A.; Haning, William; Strauss, Arthur; Dellagrotta, Sheri; Dansereau, Lynne M.; Abar, Beau; Neal, Charles R.; Lester, Barry M.

2013-01-01

Objective: Until now, the functioning of the hypothalamic–pituitary–adrenal (HPA) axis in children with prenatal methamphetamine exposure (PME) had been unexamined. Previous research indicates that prenatal exposure to stimulant drugs is associated with dose-response alterations in neural growth and connectivity and consequent neurobehavioral deficits. In addition, children of drug-using parents are at an increased risk for exposure to chronic postnatal stress. In this preliminary study, we examined the associations of PME and postnatal environmental stress with cortisol stress reactivity in children with PME. Method: Participants were 2-year-old children (N = 123; 55.3% male) with PME from a multicenter longitudinal Infant, Development, Environment, and Lifestyle Study. Saliva samples were obtained before and after a stress-inducing separation task. Hierarchical multiple regression analyses examined prenatal drug exposure, methodological and postnatal stress covariates, and interactions between levels of PME and postnatal stress. Results: Mild to moderate potential for child physical abuse moderated increased cortisol reactivity in high exposed children with PME. Blunted cortisol reactivity was associated with caregiver’s postnatal alcohol use, child’s behavioral dysregulation, and the interaction between higher levels of PME and caregiver’s psychopathology. Conclusions: Consistent with the known effects of stimulant drugs and chronically stressful environments on the HPA axis and, thus, the toxic stress and allostatic load phenomena, our results imply that elevated PME may be associated with alterations in the programming of the HPA axis reflecting hyperactivity, which under significant and chronic environmental stress then may become hypoactive. PMID:23490574

Molecular and electronic structure of Re 2Br 4(PMe 3) 4

DOE PAGES

Johnstone, Erik V.; Poineau, Frederic; Todorova, Tanya K.; ...

2016-07-07

The dinuclear rhenium(II) complex Re 2Br 4(PMe 3) 4 was prepared from the reduction of [Re 2Br 8] 2– with ( n-Bu 4N)BH 4 in the presence of PMe 3 in propanol. The complex was characterized by single-crystal X-ray diffraction (SCXRD) and UV–visible spectroscopy. It crystallizes in the monoclinic C2/c space group and is isostructural with its molybdenum and technetium analogues. The Re–Re distance (2.2521(3) Å) is slightly longer than the one in Re 2Cl 4(PMe 3) 4 (2.247(1) Å). The molecular and electronic structure of Re 2X 4(PMe 3) 4 (X = Cl, Br) were studied by multiconfigurational quantummore » chemical methods. The computed ground-state geometry is in excellent agreement with the experimental structure determined by SCXRD. The calculated total bond order (2.75) is consistent with the presence of an electron-rich triple bond and is similar to the one found for Re 2Cl 4(PMe 3) 4. The electronic absorption spectrum of Re 2Br 4(PMe 3) 4 was recorded in benzene and shows a series of low-intensity bands in the range 10 000–26 000 cm –1. The absorption bands were assigned based on calculations of the excitation energies with the multireference wave functions followed by second-order perturbation theory using the CASSCF/CASPT2 method. As a result, calculations predict that the lowest energy band corresponds to the δ* → σ* transition, while the next higher energy bands were attributed to the δ* → π*, δ → σ*, and δ → π* transitions.« less

myPresto/omegagene: a GPU-accelerated molecular dynamics simulator tailored for enhanced conformational sampling methods with a non-Ewald electrostatic scheme.

PubMed

Kasahara, Kota; Ma, Benson; Goto, Kota; Dasgupta, Bhaskar; Higo, Junichi; Fukuda, Ikuo; Mashimo, Tadaaki; Akiyama, Yutaka; Nakamura, Haruki

2016-01-01

Molecular dynamics (MD) is a promising computational approach to investigate dynamical behavior of molecular systems at the atomic level. Here, we present a new MD simulation engine named "myPresto/omegagene" that is tailored for enhanced conformational sampling methods with a non-Ewald electrostatic potential scheme. Our enhanced conformational sampling methods, e.g. , the virtual-system-coupled multi-canonical MD (V-McMD) method, replace a multi-process parallelized run with multiple independent runs to avoid inter-node communication overhead. In addition, adopting the non-Ewald-based zero-multipole summation method (ZMM) makes it possible to eliminate the Fourier space calculations altogether. The combination of these state-of-the-art techniques realizes efficient and accurate calculations of the conformational ensemble at an equilibrium state. By taking these advantages, myPresto/omegagene is specialized for the single process execution with Graphics Processing Unit (GPU). We performed benchmark simulations for the 20-mer peptide, Trp-cage, with explicit solvent. One of the most thermodynamically stable conformations generated by the V-McMD simulation is very similar to an experimentally solved native conformation. Furthermore, the computation speed is four-times faster than that of our previous simulation engine, myPresto/psygene-G. The new simulator, myPresto/omegagene, is freely available at the following URLs: http://www.protein.osaka-u.ac.jp/rcsfp/pi/omegagene/ and http://presto.protein.osaka-u.ac.jp/myPresto4/.

Antiangiogenic effects of AA-PMe on HUVECs in vitro and zebrafish in vivo

PubMed Central

Xiao, Qi; Zhou, Yachun; Wei, Yingjie; Gong, Zhunan

2018-01-01

Angiogenesis plays a vital role in many physiological and pathological processes and several diseases are connected with its dysregulation. Asiatic acid (AA) has demonstrated anticancer properties and we suspect this might be attributable to an effect on angio-genesis. A modified derivative of AA, N-(2α,3β,23-acetoxyurs-12-en-28-oyl)-L-proline methyl ester (AA-PMe), has improved efficacy over its parent compound, but its effect on blood vessel development remains unclear. Methods In this study, we investigated the antiangiogenic activity of AA and AA-PMe in zebrafish embryos and human umbilical vein endothelial cells (HUVECs). First of all, we treated HUVECs with increasing concentrations of AA-PMe or AA, with or without vascular endothelial growth factor (VEGF) present, and assessed cell viability, tube formation, and cell migration and invasion. Quantitative real-time polymerase chain reaction and Western blot analysis were later used to determine the role of vascular endothelial growth factor receptor 2 (VEGFR2)-mediated signaling in AA-PMe inhibition of angiogenesis. We extended these studies to follow angiogenesis using Tg(fli:EGFP) transgenic zebrafish embryos. For these experiments, embryos were treated with varying concentrations of AA-PMe or AA from 24 to 72 hours postfertilization prior to morphological observation, angiogenesis assessment, and endogenous alkaline phosphatase assay. VEGFR2 expression in whole embryos following AA-PMe treatment was also determined. Results We found AA-PMe decreased cell viability and inhibited migration and tube formation in a dose-dependent manner in HUVECs. Similarly, AA-PMe disrupted the formation of intersegmental vessels, the dorsal aorta, and the posterior cardinal vein in zebrafish embryos. Both in vitro and in vivo AA-PMe surpassed AA in its ability to block angiogenesis by suppressing VEGF-induced phosphorylation of VEGFR2 and disrupting downstream extracellular regulated protein kinase and AKT signaling. Conclusion For the first time, this study reveals that AA-PMe acts as a potent VEGFR2 kinase inhibitor and exerts powerful antiangiogenic activity, suggesting it to be a promising therapeutic candidate for further research. PMID:29670362

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

Johnstone, Erik V.; Poineau, Frederic; Todorova, Tanya K.

The dinuclear rhenium(II) complex Re 2Br 4(PMe 3) 4 was prepared from the reduction of [Re 2Br 8] 2– with ( n-Bu 4N)BH 4 in the presence of PMe 3 in propanol. The complex was characterized by single-crystal X-ray diffraction (SCXRD) and UV–visible spectroscopy. It crystallizes in the monoclinic C2/c space group and is isostructural with its molybdenum and technetium analogues. The Re–Re distance (2.2521(3) Å) is slightly longer than the one in Re 2Cl 4(PMe 3) 4 (2.247(1) Å). The molecular and electronic structure of Re 2X 4(PMe 3) 4 (X = Cl, Br) were studied by multiconfigurational quantummore » chemical methods. The computed ground-state geometry is in excellent agreement with the experimental structure determined by SCXRD. The calculated total bond order (2.75) is consistent with the presence of an electron-rich triple bond and is similar to the one found for Re 2Cl 4(PMe 3) 4. The electronic absorption spectrum of Re 2Br 4(PMe 3) 4 was recorded in benzene and shows a series of low-intensity bands in the range 10 000–26 000 cm –1. The absorption bands were assigned based on calculations of the excitation energies with the multireference wave functions followed by second-order perturbation theory using the CASSCF/CASPT2 method. As a result, calculations predict that the lowest energy band corresponds to the δ* → σ* transition, while the next higher energy bands were attributed to the δ* → π*, δ → σ*, and δ → π* transitions.« less

High-pressure processing of apple juice: kinetics of pectin methyl esterase inactivation.

PubMed

Riahi, Esmaeil; Ramaswamy, Hosahalli S

2003-01-01

High-pressure (HP) inactivation kinetics of pectin methyl esterase (PME) in apple juice were evaluated. Commercial PME was dispensed in clarified apple juice, sealed in dual peel sterilizable plastic bags, and subjected to different high-pressure processing conditions (200-400 MPa, 0-180 min). Residual enzyme activity was determined by a titration method estimating the rate of free carboxyl group released by the enzyme acting on pectin substrate at pH 7.5 (30 degrees C). The effects of pressure level and pressure holding time on enzyme inactivation were significant (p < 0.05). PME from the microbial source was found to be more resistant (p < 0.05) to pressure inactivation than PME from the orange peel. Almost a full decimal reduction in the activity of commercial PME was achieved by HP treatment at 400 MPa for 25 min. Inactivation kinetics were evaluated on the basis of a dual effect model involving a pressure pulse effect and a first-order rate model, and the pressure sensitivity of rate constants was modeled by using the z-value concept.

Promotion of Testa Rupture during Garden Cress Germination Involves Seed Compartment-Specific Expression and Activity of Pectin Methylesterases1[OPEN

PubMed Central

Scheler, Claudia; Weitbrecht, Karin; Pearce, Simon P.; Hampstead, Anthony; Büttner-Mainik, Annette; Lee, Kieran J.D.; Voegele, Antje; Oracz, Krystyna; Dekkers, Bas J.W.; Wang, Xiaofeng; Wood, Andrew T.A.; Bentsink, Leónie; King, John R.; Knox, J. Paul; Holdsworth, Michael J.; Müller, Kerstin; Leubner-Metzger, Gerhard

2015-01-01

Pectin methylesterase (PME) controls the methylesterification status of pectins and thereby determines the biophysical properties of plant cell walls, which are important for tissue growth and weakening processes. We demonstrate here that tissue-specific and spatiotemporal alterations in cell wall pectin methylesterification occur during the germination of garden cress (Lepidium sativum). These cell wall changes are associated with characteristic expression patterns of PME genes and resultant enzyme activities in the key seed compartments CAP (micropylar endosperm) and RAD (radicle plus lower hypocotyl). Transcriptome and quantitative real-time reverse transcription-polymerase chain reaction analysis as well as PME enzyme activity measurements of separated seed compartments, including CAP and RAD, revealed distinct phases during germination. These were associated with hormonal and compartment-specific regulation of PME group 1, PME group 2, and PME inhibitor transcript expression and total PME activity. The regulatory patterns indicated a role for PME activity in testa rupture (TR). Consistent with a role for cell wall pectin methylesterification in TR, treatment of seeds with PME resulted in enhanced testa permeability and promoted TR. Mathematical modeling of transcript expression changes in germinating garden cress and Arabidopsis (Arabidopsis thaliana) seeds suggested that group 2 PMEs make a major contribution to the overall PME activity rather than acting as PME inhibitors. It is concluded that regulated changes in the degree of pectin methylesterification through CAP- and RAD-specific PME and PME inhibitor expression play a crucial role during Brassicaceae seed germination. PMID:25429110

Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte

NASA Astrophysics Data System (ADS)

Guerrero-García, Guillermo Iván; González-Mozuelos, Pedro; de la Cruz, Mónica Olvera

2011-10-01

In a previous theoretical and simulation study [G. I. Guerrero-García, E. González-Tovar, and M. Olvera de la Cruz, Soft Matter 6, 2056 (2010)], it has been shown that an asymmetric charge neutralization and electrostatic screening depending on the charge polarity of a single nanoparticle occurs in the presence of a size-asymmetric monovalent electrolyte. This effect should also impact the effective potential between two macroions suspended in such a solution. Thus, in this work we study the mean force and the potential of mean force between two identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte, showing that these results go beyond the standard description provided by the well-known Derjaguin-Landau-Verwey-Overbeek theory. To include consistently the ion-size effects, molecular dynamics (MD) simulations and liquid theory calculations are performed at the McMillan-Mayer level of description in which the solvent is taken into account implicitly as a background continuum with the suitable dielectric constant. Long-range electrostatic interactions are handled properly in the simulations via the well established Ewald sums method and the pre-averaged Ewald sums approach, originally proposed for homogeneous ionic fluids. An asymmetric behavior with respect to the colloidal charge polarity is found for the effective interactions between two identical nanoparticles. In particular, short-range attractions are observed between two equally charged nanoparticles, even though our model does not include specific interactions; these attractions are greatly enhanced for anionic nanoparticles immersed in standard electrolytes where cations are smaller than anions. Practical implications of some of the presented results are also briefly discussed. A good accord between the standard Ewald method and the pre-averaged Ewald approach is attained, despite the fact that the ionic system studied here is certainly inhomogeneous. In general, good agreement between the liquid theory approach and MD simulations is also found.

A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method

NASA Astrophysics Data System (ADS)

Bush, I. J.; Todorov, I. T.; Smith, W.

2006-09-01

The Smoothed Particle Mesh Ewald method [U. Essmann, L. Perera, M.L. Berkowtz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103 (1995) 8577] for calculating long ranged forces in molecular simulation has been adapted for the parallel molecular dynamics code DL_POLY_3 [I.T. Todorov, W. Smith, Philos. Trans. Roy. Soc. London 362 (2004) 1835], making use of a novel 3D Fast Fourier Transform (DAFT) [I.J. Bush, The Daresbury Advanced Fourier transform, Daresbury Laboratory, 1999] that perfectly matches the Domain Decomposition (DD) parallelisation strategy [W. Smith, Comput. Phys. Comm. 62 (1991) 229; M.R.S. Pinches, D. Tildesley, W. Smith, Mol. Sim. 6 (1991) 51; D. Rapaport, Comput. Phys. Comm. 62 (1991) 217] of the DL_POLY_3 code. In this article we describe software adaptations undertaken to import this functionality and provide a review of its performance.

Antioxidant Properties of Essential Oil Extracted from Pinus morrisonicola Hay Needles by Supercritical Fluid and Identification of Possible Active Compounds by GC/MS.

PubMed

Cheng, Ming-Ching; Chang, Wen-Hua; Chen, Chih-Wei; Li, Wen-Wing; Tseng, Chin-Yin; Song, Tuzz-Ying

2015-10-20

Pine (Pinus morrisonicola Hay, PM) needles have been used as folk medicine for their antihypertension and lipid-lowering effects. As supercritical fluid extraction (SFE) is considered an ideal technique for the extraction of essential oil from plant materials, the present work investigated the optimal SFE conditions and the protective effects of different resulting fractions of PM needles on lipid peroxidation and foam cell production in macrophages. Nine PM needle extracts (PME1-9) were obtained in 1%-4% yields using different SFE conditions, of which PME1 had the lowest yield (1.1%) and PME3 the highest (3.9%). PME3 exhibited lower cytotoxic effects and stronger inhibition of lipid peroxidation and formation of foam cell in RAW 264.7 macrophages than those of other PME extracts. PME3-1 purified from PME3 by column and thin layer chromatography inhibited LDL oxidation more effectively than did PME3 in a cell-free system oxidized by Cu(2+). PME3-1 dose-dependently (25-100 μg/mL) decreased conjugated diene levels and foam cell formation induced by ox-LDL. GC/MS analyses revealed that 1-docosene, neophytadiene, and methyl abietate were increased 5.2-, 1.7- and 4.3-fold in PME3-1 relative to PME3. A new hydrocarbon compound, cedrane-8,13-diol, was identified in PME3-1. Overall, the present study demonstrates the optimal extraction conditions of SFE of PM and identifies the most potent antioxidant fractions and possible active compounds in PM.

Professional Military Education for Life (PME4L)

DTIC Science & Technology

2014-12-08

The Air Force embracing a continuous educational model which integrates CPE concepts in order to persistently develop professional Airmen, engages...exposure to new ideas and career fields. Due to PME’s importance in an Airman’s career development, PME should be a continuous process with the...current PME courses as anchors. PME4L complements traditional Air Force PME and invests in Airmen at all levels. This paper presents a Continuous

Developmental pathways from prenatal marijuana exposure to Cannabis Use Disorder in young adulthood.

PubMed

Sonon, Kristen; Richardson, Gale A; Cornelius, Jack; Kim, Kevin H; Day, Nancy L

Earlier studies reported an association between prenatal marijuana exposure (PME) and cognitive and behavioral problems in the offspring. A recent publication demonstrated the relation between PME and offspring marijuana use at age 22. There are no reports of the association between PME and Cannabis Use Disorder (CUD) at 22years, the age when use of marijuana and CUD peak. Subjects are from the Maternal Health Practices and Child Development Study, a longitudinal study of PME and other exposures during pregnancy. The cohort of mothers and their offspring has been followed since the fourth prenatal month through 22years of age. A path analysis was conducted on 590 mother-child pairs, representing 77% of the birth cohort, to examine potential pathways from PME to CUD in offspring at 22years of age. There is no direct effect of PME on CUD. There are, however, two indirect pathways from PME to CUD. In the first, the pathway from PME to CUD goes through offspring early age of marijuana onset. In the second, offspring depression at age 10 and early age of marijuana onset predict CUD. Although there is no direct effect of PME on CUD, there are significant indirect pathways from PME to CUD that affect the rate of CUD in the population. Thus, PME, offspring depression, and an early age of marijuana initiation, are significant points for intervention. As marijuana is legalized in more states, the rates of marijuana use will increase significantly, including during pregnancy, and the consequences of the association between PME and CUD will become even more significant from a public health perspective. Copyright © 2016 Elsevier Inc. All rights reserved.

Molecular Cloning, Expression and Characterization of Pectin Methylesterase (CtPME) from Clostridium thermocellum.

PubMed

Rajulapati, Vikky; Goyal, Arun

2017-05-01

Many phytopathogenic micro-organisms such as bacteria and fungi produce pectin methylesterases (PME) during plant invasion. Plants and insects also produce PME to degrade plant cell wall. In the present study, a thermostable pectin methylesterase (CtPME) from Clostridium thermocellum belonging to family 8 carbohydrate esterase (CE8) was cloned, expressed and purified. The amino acid sequence of CtPME exhibited similarity with pectin methylesterase from Erwinia chrysanthemi with 38% identity. The gene encoding CtPME was cloned into pET28a(+) vector and expressed using Escherichia coli BL21(DE3) cells. The recombinant CtPME expressed as a soluble protein and exhibited a single band of molecular mass approximately 35.2 kDa on SDS-PAGE gels. The molecular mass, 35.5 kDa of the enzyme, was also confirmed by MALDI-TOF MS analysis. Notably, highest protein concentration (11.4 mg/mL) of CtPME was achieved in auto-induction medium, as compared with LB medium (1.5 mg/mL). CtPME showed maximum activity (18.1 U/mg) against citrus pectin with >85% methyl esterification. The optimum pH and temperature for activity of CtPME were 8.5 and 50 °C, respectively. The enzyme was stable in pH range 8.0-9.0 and thermostable between 45 and 70 °C. CtPME activity was increased by 40% by 5 mM Ca 2+ or Mg 2+ ions. Protein melting curve of CtPME gave a peak at 80 °C. The peak was shifted to 85 °C in the presence of 5 mM Ca 2+ ions, and the addition of 5 mM EDTA shifted back the melting peak to 80 °C. CtPME can be potentially used in food and textile industry applications.

The Grapevine VvPMEI1 Gene Encodes a Novel Functional Pectin Methylesterase Inhibitor Associated to Grape Berry Development

PubMed Central

Lionetti, Vincenzo; Raiola, Alessandro; Mattei, Benedetta; Bellincampi, Daniela

2015-01-01

Pectin is secreted in a highly methylesterified form and partially de-methylesterified in the cell wall by pectin methylesterases (PMEs). PME activity is expressed during plant growth, development and stress responses. PME activity is controlled at the post-transcriptional level by proteins named PME inhibitors (PMEIs). We have identified, expressed and characterized VvPMEI1, a functional PME inhibitor of Vitis vinifera. VvPMEI1 typically affects the activity of plant PMEs and is inactive against microbial PMEs. The kinetics of PMEI-PME interaction, studied by surface plasmon resonance, indicates that the inhibitor strongly interacts with PME at apoplastic pH while the stability of the complex is reduced by increasing the pH. The analysis of VvPMEI1 expression in different grapevine tissues and during grape fruit development suggests that this inhibitor controls PME activity mainly during the earlier phase of berry development. A proteomic analysis performed at this stage indicates a PME isoform as possible target of VvPMEI1. PMID:26204516

C-Cl bond activation and catalytic hydrodechlorination of hexachlorobenzene by cobalt and nickel complexes with sodium formate as a reducing agent.

PubMed

Li, Junye; Li, Xiaoyan; Wang, Lin; Hu, Qingping; Sun, Hongjian

2014-05-14

A benzyne cobalt complex, Co(η(2)-C6Cl4)(PMe3)3 (2), was generated from the reaction of hexachlorobenzene with 2 equiv. of Co(PMe3)4 through selective activation of two C-Cl bonds of hexachlorobenzene. Meanwhile, the byproduct CoCl2(PMe3)3 was also confirmed by IR spectra. The cobalt(II) complex, CoCl(C6Cl5)(PMe3)3 (1), as an intermediate in the formation of aryne complex 2, was also isolated by the reaction of hexachlorobenzene with the stoichiometric amount of Co(PMe3)4. Complex 2 could be obtained by the reaction of 1 with Co(PMe3)4. Under similar reaction conditions, the reaction of Ni(PMe3)4 with hexachlorobenzene afforded only a mono-(C-Cl) bond activation nickel(II) complex, NiCl(C6H5)(PMe3)2 (5). The expected benzyne nickel complex was not formed. The structures of complexes 2 and 5 were determined by X-ray single crystal diffraction. Successful selective hydrodechlorinations of hexachlorobenzene were studied and in the presence of Co(PMe3)4 or Ni(PMe3)4 as catalysts and sodium formate as a reducing agent pentachlorobenzene and 1,2,4,5-tetrachlorobenzene were obtained. The catalytic hydrodechlorination mechanism is proposed and discussed.

[Legal and methodical aspects of occupational risk management].

PubMed

2011-01-01

Legal and methodical aspects of occupational risk management (ORM) are considered with account of new official documents. Introduction of risk and risk management notions into Labor Code reflects the change of forms of occupational health and safety. The role of hygienist and occupational medicine professionals in workplace conditions certification (WCC) and periodical medical examinations (PME) is strengthened. The ORM could be improved by introducing the block of prognosis and causation based on IT-technologies that could match systems of WCC and PME thus improving the effectiveness of prophylactics.

Elucidations on the Reciprocal Lattice and the Ewald Sphere

ERIC Educational Resources Information Center

Foadi, J.; Evans, G.

2008-01-01

The reciprocal lattice is derived through the Fourier transform of a generic crystal lattice, as done previously in the literature. A few key derivations are this time handled in detail, and the connection with x-ray diffraction is clearly pointed out. The Ewald sphere is subsequently thoroughly explained and a few comments on its representation…

A comparative genome analysis of PME and PMEI families reveals the evolution of pectin metabolism in plant cell walls.

PubMed

Wang, Maojun; Yuan, Daojun; Gao, Wenhui; Li, Yang; Tan, Jiafu; Zhang, Xianlong

2013-01-01

Pectins are fundamental polysaccharides in the plant primary cell wall. Pectins are synthesized and secreted to cell walls as highly methyl-esterified polymers and then demethyl-esterified by pectin methylesterases (PMEs), which are spatially regulated by pectin methylesterase inhibitors (PMEIs). Although PME and PMEI genes are pivotal in plant cell wall formation, few studies have focused on the evolutionary patterns of the PME and PMEI gene families. In this study, the gene origin, evolution, and expression diversity of these two families were systematically analyzed using 11 representative species, including algae, bryophytes, lycophytes and flowering land plants. The results show that 1) for the two subfamilies (PME and proPME) of PME, the origin of the PME subfamily is consistent with the appearance of pectins in early charophyte cell walls, 2) Whole genome duplication (WGD) and tandem duplication contribute to the expansion of proPME and PMEI families in land plants, 3) Evidence of selection pressure shows that the proPME and PMEI families have rapidly evolved, particularly the PMEI family in vascular plants, and 4) Comparative expression profile analysis of the two families indicates that the eudicot Arabidopsis and monocot rice have different expression patterns. In addition, the gene structure and sequence analyses show that the origin of the PMEI domain may be derived from the neofunctionalization of the pro domain after WGD. This study will advance the evolutionary understanding of the PME and PMEI families and plant cell wall development.

Genome-wide characterization of pectin methyl esterase genes reveals members differentially expressed in tolerant and susceptible wheats in response to Fusarium graminearum.

PubMed

Zega, Alessandra; D'Ovidio, Renato

2016-11-01

Pectin methyl esterase (PME) genes code for enzymes that are involved in structural modifications of the plant cell wall during plant growth and development. They are also involved in plant-pathogen interaction. PME genes belong to a multigene family and in this study we report the first comprehensive analysis of the PME gene family in bread wheat (Triticum aestivum L.). Like in other species, the members of the TaPME family are dispersed throughout the genome and their encoded products retain the typical structural features of PMEs. qRT-PCR analysis showed variation in the expression pattern of TaPME genes in different tissues and revealed that these genes are mainly expressed in flowering spikes. In our attempt to identify putative TaPME genes involved in wheat defense, we revealed a strong variation in the expression of the TaPME following Fusarium graminearum infection, the causal agent of Fusarium head blight (FHB). Particularly interesting was the finding that the expression profile of some PME genes was markedly different between the FHB-resistant wheat cultivar Sumai3 and the FHB-susceptible cultivar Bobwhite, suggesting a possible involvement of these PME genes in FHB resistance. Moreover, the expression analysis of the TaPME genes during F. graminearum progression within the spike revealed those genes that responded more promptly to pathogen invasion. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Gene expression and enzymatic activity of pectin methylesterase during fruit development and ripening in Coffea arabica L.

PubMed

Cação, S M B; Leite, T F; Budzinski, I G F; dos Santos, T B; Scholz, M B S; Carpentieri-Pipolo, V; Domingues, D S; Vieira, L G E; Pereira, L F P

2012-09-03

Coffee quality is directly related to the harvest and post harvest conditions. Non-uniform maturation of coffee fruits, combined with inadequate harvest, negatively affects the final quality of the product. Pectin methylesterase (PME) plays an important role in fruit softening due to the hydrolysis of methylester groups in cell wall pectins. In order to characterize the changes occurring during coffee fruit maturation, the enzymatic activity of PME was measured during different stages of fruit ripening. PME activity progressively increased from the beginning of the ripening process to the cherry fruit stage. In silico analysis of expressed sequence tags of the Brazilian Coffee Genome Project database identified 5 isoforms of PME. We isolated and cloned a cDNA homolog of PME for further characterization. CaPME4 transcription was analyzed in pericarp, perisperm, and endosperm tissues during fruit development and ripening as well as in other plant tissues. Northern blot analysis revealed increased transcription of CaPME4 in the pericarp 300 days after flowering. Low levels of CaPME4 mRNAs were observed in the endosperm 270 days after flowering. Expression of CaPME4 transcripts was strong in the branches and lower in root and flower tissues. We showed that CaPME4 acts specifically during the later stages of fruit ripening and possibly contributes to the softening of coffee fruit, thus playing a significant role in pectin degradation in the fruit pericarp.

Tuning of Pectin Methylesterification: PECTIN METHYLESTERASE INHIBITOR 7 MODULATES THE PROCESSIVE ACTIVITY OF CO-EXPRESSED PECTIN METHYLESTERASE 3 IN A pH-DEPENDENT MANNER.

PubMed

Sénéchal, Fabien; L'Enfant, Mélanie; Domon, Jean-Marc; Rosiau, Emeline; Crépeau, Marie-Jeanne; Surcouf, Ogier; Esquivel-Rodriguez, Juan; Marcelo, Paulo; Mareck, Alain; Guérineau, François; Kim, Hyung-Rae; Mravec, Jozef; Bonnin, Estelle; Jamet, Elisabeth; Kihara, Daisuke; Lerouge, Patrice; Ralet, Marie-Christine; Pelloux, Jérôme; Rayon, Catherine

2015-09-18

Pectin methylesterases (PMEs) catalyze the demethylesterification of homogalacturonan domains of pectin in plant cell walls and are regulated by endogenous pectin methylesterase inhibitors (PMEIs). In Arabidopsis dark-grown hypocotyls, one PME (AtPME3) and one PMEI (AtPMEI7) were identified as potential interacting proteins. Using RT-quantitative PCR analysis and gene promoter::GUS fusions, we first showed that AtPME3 and AtPMEI7 genes had overlapping patterns of expression in etiolated hypocotyls. The two proteins were identified in hypocotyl cell wall extracts by proteomics. To investigate the potential interaction between AtPME3 and AtPMEI7, both proteins were expressed in a heterologous system and purified by affinity chromatography. The activity of recombinant AtPME3 was characterized on homogalacturonans (HGs) with distinct degrees/patterns of methylesterification. AtPME3 showed the highest activity at pH 7.5 on HG substrates with a degree of methylesterification between 60 and 80% and a random distribution of methyl esters. On the best HG substrate, AtPME3 generates long non-methylesterified stretches and leaves short highly methylesterified zones, indicating that it acts as a processive enzyme. The recombinant AtPMEI7 and AtPME3 interaction reduces the level of demethylesterification of the HG substrate but does not inhibit the processivity of the enzyme. These data suggest that the AtPME3·AtPMEI7 complex is not covalently linked and could, depending on the pH, be alternately formed and dissociated. Docking analysis indicated that the inhibition of AtPME3 could occur via the interaction of AtPMEI7 with a PME ligand-binding cleft structure. All of these data indicate that AtPME3 and AtPMEI7 could be partners involved in the fine tuning of HG methylesterification during plant development. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

Potato tuber pectin structure is influenced by pectin methyl esterase activity and impacts on cooked potato texture.

PubMed

Ross, Heather A; Wright, Kathryn M; McDougall, Gordon J; Roberts, Alison G; Chapman, Sean N; Morris, Wayne L; Hancock, Robert D; Stewart, Derek; Tucker, Gregory A; James, Euan K; Taylor, Mark A

2011-01-01

Although cooked potato tuber texture is an important trait that influences consumer preference, a detailed understanding of tuber textural properties at the molecular level is lacking. Previous work has identified tuber pectin methyl esterase activity (PME) as a potential factor impacting on textural properties. In this study, tuber PME isoform and gene expression profiles have been determined in potato germplasm with differing textural properties as assessed using an amended wedge fracture method and a sloughing assay, revealing major differences between the potato types. Differences in pectin structure between potato types with different textural properties were revealed using monoclonal antibodies specific for different pectic epitopes. Chemical analysis of tuber pectin clearly demonstrated that, in tubers containing a higher level of total PME activity, there was a reduced degree of methylation of cell wall pectin and consistently higher peak force and work done values during the fracture of cooked tuber samples, demonstrating the link between PME activity, the degree of methylation of cell wall pectin, and cooked tuber textural properties.

Potato tuber pectin structure is influenced by pectin methyl esterase activity and impacts on cooked potato texture

PubMed Central

Ross, Heather A.; Wright, Kathryn M.; McDougall, Gordon J.; Roberts, Alison G.; Chapman, Sean N.; Morris, Wayne L.; Hancock, Robert D.; Stewart, Derek; Tucker, Gregory A.; James, Euan K.; Taylor, Mark A.

2011-01-01

Although cooked potato tuber texture is an important trait that influences consumer preference, a detailed understanding of tuber textural properties at the molecular level is lacking. Previous work has identified tuber pectin methyl esterase activity (PME) as a potential factor impacting on textural properties. In this study, tuber PME isoform and gene expression profiles have been determined in potato germplasm with differing textural properties as assessed using an amended wedge fracture method and a sloughing assay, revealing major differences between the potato types. Differences in pectin structure between potato types with different textural properties were revealed using monoclonal antibodies specific for different pectic epitopes. Chemical analysis of tuber pectin clearly demonstrated that, in tubers containing a higher level of total PME activity, there was a reduced degree of methylation of cell wall pectin and consistently higher peak force and work done values during the fracture of cooked tuber samples, demonstrating the link between PME activity, the degree of methylation of cell wall pectin, and cooked tuber textural properties. PMID:20855456

Applying electric field to charged and polar particles between metallic plates: extension of the Ewald method.

PubMed

Takae, Kyohei; Onuki, Akira

2013-09-28

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. We present simulation results on boundary effects of charged and polar fluids, formation of ionic crystals, and formation of dipole chains, where the applied field and the image interaction are crucial. For polar fluids, we find a large deviation of the classical Lorentz-field relation between the local field and the applied field due to pair correlations along the applied field. As general aspects, we clarify the difference between the potential-fixed and the charge-fixed boundary conditions and examine the relationship between the discrete particle description and the continuum electrostatics.

Temporal regulation of cell-wall pectin methylesterase and peroxidase isoforms in cadmium-treated flax hypocotyl

PubMed Central

Paynel, Florence; Schaumann, Annick; Arkoun, Mustapha; Douchiche, Olfa; Morvan, Claudine

2009-01-01

Background and Aims In hypocotyls of flax (Linum usitatissimum) cadmium-induced reorientation of growth (i.e. an increase in expansion and a decrease in elongation) coincides with marked changes in the methylesterification and cross-linking of homogalacturonans within various cell-wall (CW) domains. The aim of the present study was to examine the involvement of pectin methylesterase (PME) and peroxidase (PER) in this cadmium-induced CW remodelling. Methods CW proteins were extracted from hypocotyls of 10- and 18-d-old flax that had been treated or not treated with 0·5 mm Cd(NO3)2. PME and PER expression within these extracts was detected by LC/MS, by isoelectric focusing and enzyme activity assays. Transcript expression by RT-PCR of known flax PME and PER genes was also measured in corresponding samples. Key Results In cadmium-treated seedlings, PME activity increased as compared with controls, particularly at day 10. The increased activity of PME was accompanied by increased abundance of both a basic protein isoform (B2) and a particular transcript (Lupme5). In contrast, induction of PER activity by cadmium was highest at day 18. Among the four reported PER genes, Flxper1 and 3 increased in abundance in the presence of cadmium at day 18. Conclusions The temporal regulation of Lupme and Flxper genes and of their respective enzyme activities fits the previously reported cadmium-induced structural changes of homogalacturonans within the CWs. After PME-catalysed de-esterification of homogalacturonans, their cross-linking would depend on the activity of PERs interacting with calcium-dimerized blocks and reinforce the cell cohesion during the cadmium-induced swelling. PMID:19815572

Arabidopsis PECTIN METHYLESTERASEs Contribute to Immunity against Pseudomonas syringae1[C][W][OPEN

PubMed Central

Bethke, Gerit; Grundman, Rachael E.; Sreekanta, Suma; Truman, William; Katagiri, Fumiaki; Glazebrook, Jane

2014-01-01

Pectins, major components of dicot cell walls, are synthesized in a heavily methylesterified form in the Golgi and are partially deesterified by pectin methylesterases (PMEs) upon export to the cell wall. PME activity is important for the virulence of the necrotrophic fungal pathogen Botrytis cinerea. Here, the roles of Arabidopsis PMEs in pattern-triggered immunity and immune responses to the necrotrophic fungus Alternaria brassicicola and the bacterial hemibiotroph Pseudomonas syringae pv maculicola ES4326 (Pma ES4326) were studied. Plant PME activity increased during pattern-triggered immunity and after inoculation with either pathogen. The increase of PME activity in response to pathogen treatment was concomitant with a decrease in pectin methylesterification. The pathogen-induced PME activity did not require salicylic acid or ethylene signaling, but was dependent on jasmonic acid signaling. In the case of induction by A. brassicicola, the ethylene response factor, but not the MYC2 branch of jasmonic acid signaling, contributed to induction of PME activity, whereas in the case of induction by Pma ES4326, both branches contributed. There are 66 PME genes in Arabidopsis, suggesting extensive genetic redundancy. Nevertheless, selected pme single, double, triple and quadruple mutants allowed significantly more growth of Pma ES4326 than wild-type plants, indicating a role of PMEs in resistance to this pathogen. No decreases in total PME activity were detected in these pme mutants, suggesting that the determinant of immunity is not total PME activity; rather, it is some specific effect of PMEs such as changes in the pattern of pectin methylesterification. PMID:24367018

An explanatory framework of teachers' perceptions of a positive mealtime environment in a preschool setting.

PubMed

Mita, Satoko C; Gray, Samuel A; Goodell, L Suzanne

2015-07-01

Attending a preschool center may help preschoolers with growth and development that encourage a healthy lifestyle, including sound eating behaviors. Providing a positive mealtime environment (PME) may be one of the keys to fostering a child's healthy eating habits in the classroom. However, a specific definition of a PME, the components of a PME, or directions on how to create one have not been established. The purpose of this study, therefore, was to explore Head Start teachers' perceptions related to a PME and create a conceptual framework representing these perceptions. To achieve this purpose, researchers conducted 65 in-depth phone interviews with Head Start teachers around the US. Applying principles of grounded theory, researchers developed a conceptual framework depicting teachers' perceptions of PME, consisting of five key components: (1) the people (i.e., teachers, kitchen staff, parent volunteers, and children), (2) positive emotional tone (e.g., relaxed and happy), (3) rules, expectations, and routines (e.g., family-style mealtime), (4) operations of a PME (i.e., eating, socialization, and learning), and (5) both short- and long-term outcomes of a PME. With this PME framework, researchers may be able to enhance the effectiveness of nutrition interventions related to a PME, focusing on the factors in the conceptual framework as well as barriers associated with achieving these factors. Copyright © 2015 Elsevier Ltd. All rights reserved.

The Effects of U.S. Marine Corps Officer Graduate Education Programs on Officer Performance: A Comparative Analysis of Professional Military Education and Graduate Education

DTIC Science & Technology

2003-03-01

This thesis compares the effects of Marine Corps graduate education programs, categorized as either Professional Military Education (PME) or Non-PME......system and averaged before and after graduate education for PME and Non-PME graduates and for a group of officers without graduate education (NOS). Data

Purification and characterization of a papaya (Carica papaya L.) pectin methylesterase isolated from a commercial papain preparation.

PubMed

Vasu, Prasanna; Savary, Brett J; Cameron, Randall G

2012-07-15

We purified a Carica papaya pectin methylesterase (CpL-PME; EC 3.1.1.11) from a commercial papain preparation. This CpL-PME was separated from the abundant cysteine endopeptidases activities using sequential hydrophobic interaction and cation-exchange chromatographies and then purified by affinity chromatography using Sepharose-immobilized kiwi PME inhibitor protein to obtain a single electrophoretically homogeneous protein. The enzyme was purified 92-fold with 38% yield, providing a specific activity of 1200 U/mg. The molecular weight was determined to be 35,135 by MALDI-TOF-MS in linear mode. MALDI-TOF-MS peptide mass fingerprinting following trypsin digestion indicated CpL-PME represents a novel Carica PME isoform. The CpL-PME required salt for activity, and it showed a broad activity range (pH 6-9) and moderate thermostability (optimum ca. 70°C). A calcium-insensitive methylated lime pectin treated with CpL-PME to reduce degree of methylesterification by 6% converted the substrate to high calcium sensitivity, indicating a processive mode of action. These properties support further research to apply CpL-PME to tailor pectin nanostructure. Copyright © 2012 Elsevier Ltd. All rights reserved.

Pediatric palliative care and pediatric medical ethics: opportunities and challenges.

PubMed

Feudtner, Chris; Nathanson, Pamela G

2014-02-01

The fields of pediatric palliative care (PPC) and pediatric medical ethics (PME) overlap substantially, owing to a variety of historical, cultural, and social factors. This entwined relationship provides opportunities for leveraging the strong communication skills of both sets of providers, as well as the potential for resource sharing and research collaboration. At the same time, the personal and professional relationships between PPC and PME present challenges, including potential conflict with colleagues, perceived or actual bias toward a palliative care perspective in resolving ethical problems, potential delay or underuse of PME services, and a potential undervaluing of the medical expertise required for PPC consultation. We recommend that these challenges be managed by: (1) clearly defining and communicating clinical roles of PPC and PME staff, (2) developing questions that may prompt PPC and PME teams to request consultation from the other service, (3) developing explicit recusal criteria for PPC providers who also provide PME consultation, (4) ensuring that PPC and PME services remain organizationally distinct, and (5) developing well-defined and broad scopes of practice. Overall, the rich relationship between PPC and PME offers substantial opportunities to better serve patients and families facing difficult decisions.

Structural characterization of the thermally tolerant pectin methylesterase purified from citrus sinensis fruit and its gene sequence.

PubMed

Savary, Brett J; Vasu, Prasanna; Cameron, Randall G; McCollum, T Gregory; Nuñez, Alberto

2013-12-26

Despite the longstanding importance of the thermally tolerant pectin methylesterase (TT-PME) activity in citrus juice processing and product quality, the unequivocal identification of the protein and its corresponding gene has remained elusive. TT-PME was purified from sweet orange [ Citrus sinensis (L.) Osbeck] finisher pulp (8.0 mg/1.3 kg tissue) with an improved purification scheme that provided 20-fold increased enzyme yield over previous results. Structural characterization of electrophoretically pure TT-PME by MALDI-TOF MS determined molecular masses of approximately 47900 and 53000 Da for two principal glycoisoforms. De novo sequences generated from tryptic peptides by MALDI-TOF/TOF MS matched multiple anonymous Citrus EST cDNA accessions. The complete tt-pme cDNA (1710 base pair) was cloned from a fruit mRNA library using RT- and RLM-RACE PCR. Citrus TT-PME is a novel isoform that showed higher sequence identity with the multiply glycosylated kiwifruit PME than to previously described Citrus thermally labile PME isoforms.

A Method to Compute Periodic Sums

DTIC Science & Technology

2013-10-15

the absolute performance of the present meth- ods with the smooth particle mesh Ewald ( SPME ) and other algorithms for periodic summation due to a...can be done using published data [14] comparing perfor- mance of the SPME and FMM-type PWA implementation for clusters, for relatively small size

Risk of neurobehavioral disinhibition in prenatal methamphetamine-exposed young children with positive hair toxicology results.

PubMed

Himes, Sarah K; LaGasse, Linda L; Derauf, Chris; Newman, Elana; Smith, Lynne M; Arria, Amelia M; Della Grotta, Sheri A; Dansereau, Lynne M; Abar, Beau; Neal, Charles R; Lester, Barry M; Huestis, Marilyn A

2014-08-01

The objective was to evaluate the effects of prenatal methamphetamine exposure (PME) and postnatal drug exposures identified by child hair analysis on neurobehavioral disinhibition at 6.5 years of age. Mother-infant pairs were enrolled in the Infant Development, Environment, and Lifestyle (IDEAL) Study in Los Angeles, Honolulu, Tulsa, and Des Moines. PME was determined by maternal self-report and/or positive meconium results. At the 6.5-year follow-up visit, hair was collected and analyzed for methamphetamine, tobacco, cocaine, and cannabinoid markers. Child behavioral and executive function test scores were aggregated to evaluate child neurobehavioral disinhibition. Hierarchical linear regression models assessed the impact of PME, postnatal substances, and combined PME with postnatal drug exposures on the child's neurobehavioral disinhibition aggregate score. Past year caregiver substance use was compared with child hair results. A total of 264 children were evaluated. Significantly more PME children (n = 133) had hair positive for methamphetamine/amphetamine (27.1% versus 8.4%) and nicotine/cotinine (38.3% versus 25.2%) than children without PME (n = 131). Overall, no significant differences in analyte hair concentrations were noted between groups. Significant differences in behavioral and executive function were observed between children with and without PME. No independent effects of postnatal methamphetamine or tobacco exposure, identified by positive hair test, were noted and no additional neurobehavioral disinhibition was observed in PME children with postnatal drug exposures, as compared with PME children without postnatal exposure. Child hair testing offered a noninvasive means to evaluate postnatal environmental drug exposure, although no effects from postnatal drug exposure alone were seen. PME, alone and in combination with postnatal drug exposures, was associated with behavioral and executive function deficits at 6.5 years.

A new class of transition metal pincer ligand: tantalum complexes that feature a [CCC] X3-donor array derived from a terphenyl ligand.

PubMed

Sattler, Aaron; Parkin, Gerard

2012-02-01

A new class of [CCC] X(3)-donor pincer ligand for transition metals has been constructed via cyclometalation of a 2,6-di-p-tolylphenyl ([Ar(Tol(2))]) derivative. Specifically, addition of PMe(3) to [Ar(Tol(2))]TaMe(3)Cl induces elimination of methane and formation of the pincer complex, [κ(3)-Ar(Tol'(2))]Ta(PMe(3))(2)MeCl (Tol' = C(6)H(3)Me), which may also be obtained by treatment of Ta(PMe(3))(2)Me(3)Cl(2) with [Ar(Tol(2))]Li. Solutions of [κ(3)-Ar(Tol'(2))]Ta(PMe(3))(2)MeCl undergo ligand redistribution with the formation of [κ(3)-Ar(Tol'(2))]Ta(PMe(3))(2)Me(2)and [κ(3)-Ar(Tol'(2))]Ta(PMe(3))(2)Cl(2), which may also be synthesized by the reactions of [κ(3)-Ar(Tol'(2))]Ta(PMe(3))(2)MeCl with MeMgBr and ZnCl(2), respectively. Reduction of [κ(3)-Ar(Tol'(2))]Ta(PMe(3))(2)Cl(2) with KC(8) in benzene gives the benzene complex [κ(3)-Ar(Tol'(2))]Ta(PMe(3))(2)(η(6)-C(6)H(6)) that is better described as a 1,4-cyclohexadienediyl derivative. Deuterium labeling employing Ta(PMe(3))(2)(CD(3))(3)Cl(2) demonstrates that the pincer ligand is created by a pair of Ar-H/Ta-Me sigma-bond metathesis transformations, rather than by a mechanism that involves α-H abstraction by a tantalum methyl ligand. © 2012 American Chemical Society

The selective activation of a C-F bond with an auxiliary strong Lewis acid: a method to change the activation preference of C-F and C-H bonds.

PubMed

Wang, Lin; Sun, Hongjian; Li, Xiaoyan; Fuhr, Olaf; Fenske, Dieter

2016-11-15

The selective activation of the C-F bonds in substituted (2,6-difluorophenyl)phenylimines (2,6-F 2 H 3 C 6 -(C[double bond, length as m-dash]NH)-n'-R-C 6 H 4 (n' = 2, R = H (1); n' = 2, R = Me (2); n' = 4, R = tBu (3))) by Fe(PMe 3 ) 4 with an auxiliary strong Lewis acid (LiBr, LiI, or ZnCl 2 ) was explored. As a result, iron(ii) halides ((H 5 C 6 -(C[double bond, length as m-dash]NH)-2-FH 3 C 6 )FeX(PMe 3 ) 3 (X = Br (8); Cl (9)) and (n-RH 4 C 6 -(C[double bond, length as m-dash]NH)-2'-FH 3 C 6 )FeX(PMe 3 ) 3 (n = 2, R = Me, X = Br (11); n = 4, R = tBu, X = I (12))) were obtained. Under similar reaction conditions, using LiBF 4 instead of LiBr or ZnCl 2 , the reaction of (2,6-difluorophenyl)phenylimine with Fe(PMe 3 ) 4 afforded an ionic complex [(2,6-F 2 H 3 C 6 -(C[double bond, length as m-dash]NH)-H 4 C 6 )Fe(PMe 3 ) 4 ](BF 4 ) (10) via the activation of a C-H bond. The method of C-F bond activation with an auxiliary strong Lewis acid is appropriate for monofluoroarylmethanimines. Without the Lewis acid, iron(ii) hydrides ((2-RH 4 C 6 -(C[double bond, length as m-dash]NH)-2'-FH 3 C 6 )FeH(PMe 3 ) 3 (R = H (13); Me (14))) were generated from the reactions of Fe(PMe 3 ) 4 with the monofluoroarylmethanimines (2-FH 4 C 6 -(C[double bond, length as m-dash]NH)-2'-RC 6 H 4 (R = H (4); Me (5))); however, in the presence of ZnCl 2 or LiBr, iron(ii) halides ((2-RH 4 C 6 -(C[double bond, length as m-dash]NH)-H 4 C 6 )FeX(PMe 3 ) 3 (R = H, X = Cl (15); R = Me, X = Br (16))) could be obtained through the activation of a C-F bond. Furthermore, a C-F bond activation with good regioselectivity in (pentafluorophenyl)arylmethanimines (F 5 C 6 -(C[double bond, length as m-dash]NH)-2,6-Y 2 C 6 H 3 (Y = F (6); H (7))) could be realized in the presence of ZnCl 2 to produce iron(ii) chlorides ((2,6-Y 2 H 3 C 6 -(C[double bond, length as m-dash]NH)-F 4 C 6 )FeCl(PMe 3 ) 3 (Y = F (17); H (18))). This series of iron(ii) halides could be used to catalyze the hydrosilylation reaction of aldehydes. Due to the stability of iron(ii) halides to high temperature, the reaction mixture was allowed to be heated to 100 °C and the reaction could finish within 0.5 h.

Development of Apparatus for Microgravity Experiments on Evaporation and Combustion of Palm Methyl Ester Droplet in High-Pressure Environments

NASA Astrophysics Data System (ADS)

Suzuki, Masato; Nomura, Hiroshi; Hashimoto, Nozomu

New apparatus for microgravity experiments was developed in order to obtain fundamental data of single droplet evaporation and combustion of palm methyl ester (PME) for understanding PME spray combustion in internal combustion engines. n-hexadecane droplet combustion and evaporation experiments were also performed to obtain single-component fuel data. Combustion experiments were performed at atmospheric pressure and room temperature. For droplet evaporation experiments, ambient temperature and pressure were varied from 473 to 873 K and 0.10 to 4.0 MPa, respectively. Microgravity conditions were employed for evaporation experiments to prevent natural convection. Droplet diameter history of a burning PME droplet is similar to that of n-hexadecane. Droplet diameter history of an evaporating PME droplet is different from that of n-hexadecane at low ambient temperatures. In the latest stage of PME droplet evaporation, temporal evaporation constant decreases remarkably. At ambient temperatures sufficiently above the boiling temperature of PME components, droplet diameter history of PME and n-hexadecane are similar to each other. Corrected evaporation lifetime τ of PME at 873 K as a function of ambient pressure was obtained at normal and microgravity. At normal gravity, τ monotonically decreases with ambient pressure. On the other hand, at microgravity, τ increases with ambient pressure, and then decreases.

Pectin engineering to modify product quality in potato.

PubMed

Ross, Heather A; Morris, Wayne L; Ducreux, Laurence J M; Hancock, Robert D; Verrall, Susan R; Morris, Jenny A; Tucker, Gregory A; Stewart, Derek; Hedley, Pete E; McDougall, Gordon J; Taylor, Mark A

2011-10-01

Although processed potato tuber texture is an important trait that influences consumer preference, a detailed understanding of tuber textural properties at the molecular level is lacking. Previous work has identified tuber pectin methyl esterase (PME) activity as a potential factor impacting on textural properties, and the expression of a gene encoding an isoform of PME (PEST1) was associated with cooked tuber textural properties. In this study, a transgenic approach was undertaken to investigate further the impact of the PEST1 gene. Antisense and over-expressing potato lines were generated. In over-expressing lines, tuber PME activity was enhanced by up to 2.3-fold; whereas in antisense lines, PME activity was decreased by up to 62%. PME isoform analysis indicated that the PEST1 gene encoded one isoform of PME. Analysis of cell walls from tubers from the over-expressing lines indicated that the changes in PME activity resulted in a decrease in pectin methylation. Analysis of processed tuber texture demonstrated that the reduced level of pectin methylation in the over-expressing transgenic lines was associated with a firmer processed texture. Thus, there is a clear link between PME activity, pectin methylation and processed tuber textural properties. © 2011 The Authors. Plant Biotechnology Journal © 2011 Society for Experimental Biology, Association of Applied Biologists and Blackwell Publishing Ltd.

Involvement of Fungal Pectin Methylesterase Activity in the Interaction Between Fusarium graminearum and Wheat.

PubMed

Sella, Luca; Castiglioni, Carla; Paccanaro, Maria Chiara; Janni, Michela; Schäfer, Wilhelm; D'Ovidio, Renato; Favaron, Francesco

2016-04-01

The genome of Fusarium graminearum, the causal agent of Fusarium head blight of wheat, contains two putative pectin methylesterase (PME)-encoding genes. However, when grown in liquid culture containing pectin, F. graminearum produces only a single PME, which was purified and identified. Its encoding gene, expressed during wheat spike infection, was disrupted by targeted homologous recombination. Two Δpme mutant strains lacked PME activity but were still able to grow on highly methyl-esterified pectin even though their polygalacturonase (PG) activity showed a reduced capacity to depolymerize this substrate. The enzymatic assays performed with purified F. graminearum PG and PME demonstrated an increase in PG activity in the presence of PME on highly methyl-esterified pectin. The virulence of the mutant strains was tested on Triticum aestivum and Triticum durum spikes, and a significant reduction in the percentage of symptomatic spikelets was observed between 7 and 12 days postinfection compared with wild type, demonstrating that the F. graminearum PME contributes to fungal virulence on wheat by promoting spike colonization in the initial and middle stages of infection. In contrast, transgenic wheat plants with increased levels of pectin methyl esterification did not show any increase in resistance to the Δpme mutant, indicating that the infectivity of the fungus relies only to a certain degree on pectin degradation.

Competition between drag and Coulomb interactions in turbulent particle-laden flows using a coupled-fluid-Ewald-summation based approach

NASA Astrophysics Data System (ADS)

Yao, Yuan; Capecelatro, Jesse

2018-03-01

We present a numerical study on inertial electrically charged particles suspended in a turbulent carrier phase. Fluid-particle interactions are accounted for in an Eulerian-Lagrangian (EL) framework and coupled to a Fourier-based Ewald summation method, referred to as the particle-particle-particle-mesh (P3M ) method, to accurately capture short- and long-range electrostatic forces in a tractable manner. The EL P3M method is used to assess the competition between drag and Coulomb forces for a range of Stokes numbers and charge densities. Simulations of like- and oppositely charged particles suspended in a two-dimensional Taylor-Green vortex and three-dimensional homogeneous isotropic turbulence are reported. It is found that even in dilute suspensions, the short-range electric potential plays an important role in flows that admit preferential concentration. Suspensions of oppositely charged particles are observed to agglomerate in the form of chains and rings. Comparisons between the particle-mesh method typically employed in fluid-particle calculations and P3M are reported, in addition to one-point and two-point statistics to quantify the level of clustering as a function of Reynolds number, Stokes number, and nondimensional electric settling velocity.

Inhibition of pectin methyl esterase activity by green tea catechins.

PubMed

Lewis, Kristin C; Selzer, Tzvia; Shahar, Chen; Udi, Yael; Tworowski, Dmitry; Sagi, Irit

2008-10-01

Pectin methyl esterases (PMEs) and their endogenous inhibitors are involved in the regulation of many processes in plant physiology, ranging from tissue growth and fruit ripening to parasitic plant haustorial formation and host invasion. Thus, control of PME activity is critical for enhancing our understanding of plant physiological processes and regulation. Here, we report on the identification of epigallocatechin gallate (EGCG), a green tea component, as a natural inhibitor for pectin methyl esterases. In a gel assay for PME activity, EGCG blocked esterase activity of pure PME as well as PME extracts from citrus and from parasitic plants. Fluorometric tests were used to determine the IC50 for a synthetic substrate. Molecular docking analysis of PME and EGCG suggests close interaction of EGCG with the catalytic cleft of PME. Inhibition of PME by the green tea compound, EGCG, provides the means to study the diverse roles of PMEs in cell wall metabolism and plant development. In addition, this study introduces the use of EGCG as natural product to be used in the food industry and agriculture.

Expression of a codon-optimized Aspergillus niger pectin methylesterase gene in the methylotrophic yeast Candida boidinii.

PubMed

Kawaguchi, Kosuke; Yurimoto, Hiroya; Sakai, Yasuyoshi

2014-01-01

A codon-optimized Aspergillus niger pectin methylesterase (PME) gene was expressed in the methylotrophic yeast Canidia boidinii. The PME-producing strains showed better growth on pectin than the wild-type strains, suggesting that the PME-producing strains could efficiently utilize methyl ester moieties of pectin. On the other hand, overproduction of PME negatively affected the proliferation of C. boidinii on leaves of Arabidopsis thaliana.

Integration of replication-defective R68.45-like plasmids into the Pseudomonas aeruginosa chromosome.

PubMed

Reimmann, C; Rella, M; Haas, D

1988-06-01

R68.45 and other similar broad-host-range (IncP) plasmids carrying a tandem repeat of the 2.1 kb insertion element IS21 mobilize the chromosome of many different Gram-negative bacteria. To analyse the structure of R68.45-chromosome cointegrates, whose involvement in the mobilization process had been postulated previously, we selected for the stable integration of R68.45-like plasmids into the Pseudomonas aeruginosa chromosome. Two plasmids were chosen: pME28, a transfer-deficient, mobilizable RP1 derivative with an inactive replication control (trfA) gene, and pME487, an R68.45 derivative with a trfA(ts) mutation causing temperature-sensitive replication. Chromosomally integrated pME28 and pME487 were found to be flanked by single IS21 elements. This structure is in agreement with a 'cut-and-paste' mode of R68.45 transposition. pME28 and pME487 showed a low specificity of insertion but rarely (less than 0.1%) induced auxotrophic mutations. Hfr (high-frequency-of-recombination) donors of P. aeruginosa could be obtained by chromosomal integration of pME487 or pME28; in the latter case, the transfer functions lacking from pME28 had to be provided in trans on an autonomous plasmid. Hfr donors gave higher conjugational linkage and transferred longer stretches of the P. aeruginosa chromosome than did R68.45 donors. This suggests that the integration of R68.45 into the donor chromosome is short-lived in P. aeruginosa.

PECTIN METHYLESTERASE48 Is Involved in Arabidopsis Pollen Grain Germination1[OPEN

PubMed Central

Leroux, Christelle; Bouton, Sophie; Kiefer-Meyer, Marie-Christine; Fabrice, Tohnyui Ndinyanka; Mareck, Alain; Guénin, Stéphanie; Fournet, Françoise; Ringli, Christoph; Pelloux, Jérôme; Driouich, Azeddine; Lerouge, Patrice; Lehner, Arnaud; Mollet, Jean-Claude

2015-01-01

Germination of pollen grains is a crucial step in plant reproduction. However, the molecular mechanisms involved remain unclear. We investigated the role of PECTIN METHYLESTERASE48 (PME48), an enzyme implicated in the remodeling of pectins in Arabidopsis (Arabidopsis thaliana) pollen. A combination of functional genomics, gene expression, in vivo and in vitro pollen germination, immunolabeling, and biochemical analyses was used on wild-type and Atpme48 mutant plants. We showed that AtPME48 is specifically expressed in the male gametophyte and is the second most expressed PME in dry and imbibed pollen grains. Pollen grains from homozygous mutant lines displayed a significant delay in imbibition and germination in vitro and in vivo. Moreover, numerous pollen grains showed two tips emerging instead of one in the wild type. Immunolabeling and Fourier transform infrared analyses showed that the degree of methylesterification of the homogalacturonan was higher in pme48−/− pollen grains. In contrast, the PME activity was lower in pme48−/−, partly due to a reduction of PME48 activity revealed by zymogram. Interestingly, the wild-type phenotype was restored in pme48−/− with the optimum germination medium supplemented with 2.5 mm calcium chloride, suggesting that in the wild-type pollen, the weakly methylesterified homogalacturonan is a source of Ca2+ necessary for pollen germination. Although pollen-specific PMEs are traditionally associated with pollen tube elongation, this study provides strong evidence that PME48 impacts the mechanical properties of the intine wall during maturation of the pollen grain, which, in turn, influences pollen grain germination. PMID:25524442

A Current Overview of the Papaya meleira virus, an Unusual Plant Virus

PubMed Central

Abreu, Paolla M. V.; Antunes, Tathiana F. S.; Magaña-Álvarez, Anuar; Pérez-Brito, Daisy; Tapia-Tussell, Raúl; Ventura, José A.; Fernandes, Antonio A. R.; Fernandes, Patricia M. B.

2015-01-01

Papaya meleira virus (PMeV) is the causal agent of papaya sticky disease, which is characterized by a spontaneous exudation of fluid and aqueous latex from the papaya fruit and leaves. The latex oxidizes after atmospheric exposure, resulting in a sticky feature on the fruit from which the name of the disease originates. PMeV is an isometric virus particle with a double-stranded RNA (dsRNA) genome of approximately 12 Kb. Unusual for a plant virus, PMeV particles are localized on and linked to the polymers present in the latex. The ability of the PMeV to inhabit such a hostile environment demonstrates an intriguing interaction of the virus with the papaya. A hypersensitivity response is triggered against PMeV infection, and there is a reduction in the proteolytic activity of papaya latex during sticky disease. In papaya leaf tissues, stress responsive proteins, mostly calreticulin and proteasome-related proteins, are up regulated and proteins related to metabolism are down-regulated. Additionally, PMeV modifies the transcription of several miRNAs involved in the modulation of genes related to the ubiquitin-proteasome system. Until now, no PMeV resistant papaya genotype has been identified and roguing is the only viral control strategy available. However, a single inoculation of papaya plants with PMeV dsRNA delayed the progress of viral infection. PMID:25856636

A current overview of the Papaya meleira virus, an unusual plant virus.

PubMed

Abreu, Paolla M V; Antunes, Tathiana F S; Magaña-Álvarez, Anuar; Pérez-Brito, Daisy; Tapia-Tussell, Raúl; Ventura, José A; Fernandes, Antonio A R; Fernandes, Patricia M B

2015-04-08

Papaya meleira virus (PMeV) is the causal agent of papaya sticky disease, which is characterized by a spontaneous exudation of fluid and aqueous latex from the papaya fruit and leaves. The latex oxidizes after atmospheric exposure, resulting in a sticky feature on the fruit from which the name of the disease originates. PMeV is an isometric virus particle with a double-stranded RNA (dsRNA) genome of approximately 12 Kb. Unusual for a plant virus, PMeV particles are localized on and linked to the polymers present in the latex. The ability of the PMeV to inhabit such a hostile environment demonstrates an intriguing interaction of the virus with the papaya. A hypersensitivity response is triggered against PMeV infection, and there is a reduction in the proteolytic activity of papaya latex during sticky disease. In papaya leaf tissues, stress responsive proteins, mostly calreticulin and proteasome-related proteins, are up regulated and proteins related to metabolism are down-regulated. Additionally, PMeV modifies the transcription of several miRNAs involved in the modulation of genes related to the ubiquitin-proteasome system. Until now, no PMeV resistant papaya genotype has been identified and roguing is the only viral control strategy available. However, a single inoculation of papaya plants with PMeV dsRNA delayed the progress of viral infection.

Antiangiogenic effects of AA-PMe on HUVECs in vitro and zebrafish in vivo.

PubMed

Jing, Yue; Wang, Gang; Xiao, Qi; Zhou, Yachun; Wei, Yingjie; Gong, Zhunan

2018-01-01

Angiogenesis plays a vital role in many physiological and pathological processes and several diseases are connected with its dysregulation. Asiatic acid (AA) has demonstrated anticancer properties and we suspect this might be attributable to an effect on angio-genesis. A modified derivative of AA, N-(2α,3β,23-acetoxyurs-12-en-28-oyl)-L-proline methyl ester (AA-PMe), has improved efficacy over its parent compound, but its effect on blood vessel development remains unclear. In this study, we investigated the antiangiogenic activity of AA and AA-PMe in zebrafish embryos and human umbilical vein endothelial cells (HUVECs). First of all, we treated HUVECs with increasing concentrations of AA-PMe or AA, with or without vascular endothelial growth factor (VEGF) present, and assessed cell viability, tube formation, and cell migration and invasion. Quantitative real-time polymerase chain reaction and Western blot analysis were later used to determine the role of vascular endothelial growth factor receptor 2 (VEGFR2)-mediated signaling in AA-PMe inhibition of angiogenesis. We extended these studies to follow angiogenesis using Tg(fli:EGFP) transgenic zebrafish embryos. For these experiments, embryos were treated with varying concentrations of AA-PMe or AA from 24 to 72 hours postfertilization prior to morphological observation, angiogenesis assessment, and endogenous alkaline phosphatase assay. VEGFR2 expression in whole embryos following AA-PMe treatment was also determined. We found AA-PMe decreased cell viability and inhibited migration and tube formation in a dose-dependent manner in HUVECs. Similarly, AA-PMe disrupted the formation of intersegmental vessels, the dorsal aorta, and the posterior cardinal vein in zebrafish embryos. Both in vitro and in vivo AA-PMe surpassed AA in its ability to block angiogenesis by suppressing VEGF-induced phosphorylation of VEGFR2 and disrupting downstream extracellular regulated protein kinase and AKT signaling. For the first time, this study reveals that AA-PMe acts as a potent VEGFR2 kinase inhibitor and exerts powerful antiangiogenic activity, suggesting it to be a promising therapeutic candidate for further research.

Pectin methylesterase31 positively regulates salt stress tolerance in Arabidopsis.

PubMed

Yan, Jingwei; He, Huan; Fang, Lin; Zhang, Aying

2018-02-05

The alteration of cell wall component and structure is an important adaption to saline environment. Pectins, a major cell wall component, are often present in a highly methylesterified form. The level of methyl esterification determined by pectin methylesterases (PMEs) influences many important wall properties that are believed to relate to the adaption to saline stress. However, little is known about the function of PMEs in response to salt stress. Here, we established a link between pectin methylesterase31 (PME31) and salt stress tolerance. Salt stress significantly increases PME31 expression. PME31 is located in the plasma membrane and the expression level of PME31 was high in dry seeds. Knock-down mutants in PME31 conferred hypersensitive phenotypes to salt stress in seed germination and post-germination growth. Real-time PCR analysis revealed that the transcript levels of several stress genes (DREB2A, RD29A and RD29B) are lower in pme31-2 mutant than that in the wild type in response to salt stress. These results suggested that PME31 could positively modulate salt stress tolerance. Copyright © 2018 Elsevier Inc. All rights reserved.

Literacy and Justice through Photography: A Classroom Guide. Language & Literacy Series

ERIC Educational Resources Information Center

Ewald, Wendy; Hyde, Katherine; Lord, Lisa

2011-01-01

This practical guide will help teachers to use the acclaimed "Literacy Through Photography" method developed by Wendy Ewald to promote critical thinking, self-expression, and respect in the classroom. The authors share their perspectives as an artist, a sociologist, and a teacher to show educators how to integrate four new "Literacy Through…

AA-PMe, a novel asiatic acid derivative, induces apoptosis and suppresses proliferation, migration, and invasion of gastric cancer cells.

PubMed

Jing, Yue; Wang, Gang; Ge, Ying; Xu, Minjie; Tang, Shuainan; Gong, Zhunan

2016-01-01

Asiatic acid (AA; 2α,3β,23-trihydroxyurs-12-ene-28-oic acid) is widely used for medicinal purposes in many Asian countries due to its various bioactivities. A series of AA derivatives has been synthesized in attempts to improve its therapeutic potencies. Herein we investigated the anti-tumor activities of N-(2α,3β,23-acetoxyurs-12-en-28-oyl)-l-proline methyl ester (AA-PMe), a novel AA derivative. AA-PMe exhibited a stronger anti-cancer activity than its parent compound AA. AA-PMe inhibited the proliferation of SGC7901 and HGC27 human gastric cancer cells in a dose-dependent manner but had no significant toxicity in human gastric mucosa epithelial cells (GES-1). AA-PMe induced cell cycle arrest in G0/G1 phase and blocked G1-S transition, which correlated well with marked decreases in levels of cyclin D1, cyclin-dependent kinase CKD4, and phosphorylated retinoblastoma protein, and increase in cyclin-dependent kinase inhibitor P15. Further, AA-PMe induced apoptosis of human gastric cancer cells by affecting Bcl-2, Bax, c-Myc, and caspase-3. Moreover, AA-PMe suppressed the migration and invasion of human gastric cancer cells (SGC7901 and HGC27) cells by downregulating the expression of MMP-2 and MMP-9. Overall, this study investigated the potential anti-cancer activities of AA-PMe including inducing apoptosis and suppressing proliferation, migration and invasion of gastric cancer cells, as well as the underlying mechanisms, suggesting that AA-PMe is a promising anti-cancer drug candidate in gastric cancer therapy.

Genomic structure, expression pattern, and functional characterization of transcription factor E2F-2 from black tiger shrimp (Penaeus monodon)

PubMed Central

Zhao, Chao; Qiu, Lihua

2017-01-01

Transcription factor E2F-2 is a regulator of cell cycle. Researchers identified E2F-2 genes from yeasts to humans, but few reports investigated E2F-2 gene from black tiger shrimp. In the present study, we cloned E2F-2 gene from black tiger shrimp (Penaeus monodon). Full-length PmE2F-2 complementary DNA sequence measures 3,189 bp with an open reading frame of 1,371 bp. Complete PmE2F-2 genomic sequence (17,305 bp) of P. monodon contains nine exons, which are separated by eight introns. Quantitative real-time polymerase chain reaction (qRT-PCR) analysis indicated that PmE2F-2 is highly expressed in hepatopancreas and ovaries of P. monodon. Highest PmE2F-2 expression levels were observed in stage III ovarian development of P. monodon. PmE2F-2 expression levels were significantly augmented in ovaries of P. monodon after 5-hydroxytryptamine injection and eyestalk ablation. RNA interference experiments were conducted to examine PmE2F-2, PmCDK2, and PmCyclin E expression profiles. PmE2F-2 was successfully knocked down in ovaries and hepatopancreas via double-stranded RNA (dsRNA)–E2F-2 injection. In the same organs, PmE2F-2 expression localization and level were investigated through in situ hybridization, which revealed consistent results with those of qRT-PCR. After dsRNA—E2F-2 injection, gonadosomatic index of shrimp was significantly lower than those following dsRNA—GFP and phosphate-buffered solution injections. Therefore, PmE2F-2 may be involved in ovarian maturation in P. monodon. PMID:28558060

Synthesis of a Silyl Cobalt Hydride and Its Catalytic Performance in Kumada Coupling Reactions.

PubMed

Xu, Shilu; Zhang, Peng; Li, Xiaoyan; Xue, Benjing; Sun, Hongjian; Fuhr, Olaf; Fenske, Dieter

2017-06-01

Four silyl [P,Si]-chelate cobalt complexes (2-5) have been synthesized through the chelate-assisted Si-H activation of bidentate preligand ortho-HSi(Me) 2 (PPh 2 )C 6 H 4 (1) with CoMe(PMe 3 ) 4 and CoCl(PMe 3 ) 3 . The silyl Co I complex, Co(PMe 3 ) 3 (1-Si(Me) 2 -2-(PPh 2 )C 6 H 4 ) (2), was synthesized by Si-H activation of 1 with CoMe(PMe 3 ) 4 or by combining complex 5 with MeLi and PMe 3 . Complex 2 was treated with CH 3 I or EtBr, generating the silyl Co II products CoI(PMe 3 ) 2 (1-Si(Me) 2 -2-(PPh 2 )C 6 H 4 ) (3) and CoBr(PMe 3 ) 2 (1-Si(Me) 2 -2-(PPh 2 )C 6 H 4 ) (4). The silyl Co III hydride, CoHCl(PMe 3 ) 2 (1-Si(Me) 2 -2-(PPh 2 )C 6 H 4 ) (5), was obtained by the reaction of complex 1 with CoCl(PMe 3 ) 3 . The catalytic performance of complex 5 was explored for Kumada coupling reactions, showing good to excellent catalytic efficiency with 2 mol % catalyst loading for the reactions of aryl chlorides or aryl bromides with Grignard reagents. It is noteworthy that the synthesis of 5 as a chelate complex is easier than that of previously reported [PSiP]-pincer cobalt hydride. With similar catalytic efficiency for Kumada reactions, the catalyst loading (2 %) of 5 was lower than that (5 %) of [PSiP]-pincer cobalt hydride. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

AA-PMe, a novel asiatic acid derivative, induces apoptosis and suppresses proliferation, migration, and invasion of gastric cancer cells

PubMed Central

Jing, Yue; Wang, Gang; Ge, Ying; Xu, Minjie; Tang, Shuainan; Gong, Zhunan

2016-01-01

Asiatic acid (AA; 2α,3β,23-trihydroxyurs-12-ene-28-oic acid) is widely used for medicinal purposes in many Asian countries due to its various bioactivities. A series of AA derivatives has been synthesized in attempts to improve its therapeutic potencies. Herein we investigated the anti-tumor activities of N-(2α,3β,23-acetoxyurs-12-en-28-oyl)-l-proline methyl ester (AA-PMe), a novel AA derivative. AA-PMe exhibited a stronger anti-cancer activity than its parent compound AA. AA-PMe inhibited the proliferation of SGC7901 and HGC27 human gastric cancer cells in a dose-dependent manner but had no significant toxicity in human gastric mucosa epithelial cells (GES-1). AA-PMe induced cell cycle arrest in G0/G1 phase and blocked G1-S transition, which correlated well with marked decreases in levels of cyclin D1, cyclin-dependent kinase CKD4, and phosphorylated retinoblastoma protein, and increase in cyclin-dependent kinase inhibitor P15. Further, AA-PMe induced apoptosis of human gastric cancer cells by affecting Bcl-2, Bax, c-Myc, and caspase-3. Moreover, AA-PMe suppressed the migration and invasion of human gastric cancer cells (SGC7901 and HGC27) cells by downregulating the expression of MMP-2 and MMP-9. Overall, this study investigated the potential anti-cancer activities of AA-PMe including inducing apoptosis and suppressing proliferation, migration and invasion of gastric cancer cells, as well as the underlying mechanisms, suggesting that AA-PMe is a promising anti-cancer drug candidate in gastric cancer therapy. PMID:27073325

A Highly Parallelized Special-Purpose Computer for Many-Body Simulations with an Arbitrary Central Force: MD-GRAPE

NASA Astrophysics Data System (ADS)

Fukushige, Toshiyuki; Taiji, Makoto; Makino, Junichiro; Ebisuzaki, Toshikazu; Sugimoto, Daiichiro

1996-09-01

We have developed a parallel, pipelined special-purpose computer for N-body simulations, MD-GRAPE (for "GRAvity PipE"). In gravitational N- body simulations, almost all computing time is spent on the calculation of interactions between particles. GRAPE is specialized hardware to calculate these interactions. It is used with a general-purpose front-end computer that performs all calculations other than the force calculation. MD-GRAPE is the first parallel GRAPE that can calculate an arbitrary central force. A force different from a pure 1/r potential is necessary for N-body simulations with periodic boundary conditions using the Ewald or particle-particle/particle-mesh (P^3^M) method. MD-GRAPE accelerates the calculation of particle-particle force for these algorithms. An MD- GRAPE board has four MD chips and its peak performance is 4.2 GFLOPS. On an MD-GRAPE board, a cosmological N-body simulation takes 6O0(N/10^6^)^3/2^ s per step for the Ewald method, where N is the number of particles, and would take 24O(N/10^6^) s per step for the P^3^M method, in a uniform distribution of particles.

On-line characterization using ultrasound of pectin hydrolysis catalyzed by the enzyme pectinmethylesterase

NASA Astrophysics Data System (ADS)

Aparicio, C.; Resa, P.; Sierra, C.; Elvira, L.

2012-12-01

The major problem in the fruit juice industry is associated with juice quality deterioration due to the cloud loss of juice concentrates by the enzymatic reaction of pectinmethylesterase enzyme (PME, EC 3.1.1.11). During pectin hydrolysis, pectin and water are transformed into polygalacturonic acid (pectate) and methanol by the action of PME. In this work, a low-intensity ultrasonic technique is used to monitor this enzymatic reaction, with PME both from orange peel and from Aspergillus niger. Changes in sound velocity during pectin hydrolysis (1% concentration of pectin, T = 30°C and pH = 4.5 and 7) with 0.25 ml of enzyme solution (PME) have been measured using a through-transmission technique. Sound velocity decreases as pectin is transformed into pectate and methanol and at the end of the process, the change in sound velocity reaches 0.3 m/s with PME from orange peel and 0.33 m/s with PME from Aspergillus niger.

Expression of fungal pectin methylesterase in transgenic tobacco leads to alteration in cell wall metabolism and a dwarf phenotype.

PubMed

Hasunuma, Tomohisa; Fukusaki, Ei-ichiro; Kobayashi, Akio

2004-08-05

A transgenic tobacco plant (Nicotiana tabacum L.) expressing a fungal pectin methylesterase (PME; EC 3.1.1.11) gene derived from a black filamentous fungus, Aspergillus niger was created. Fungal PME should have a wider range of adaptability to substrate pectin compared with plant PME. As expected, the proportion of methyl esters in pectin was reduced in the transgenic tobacco. Consequently, the transgenic plant showed short internodes, small leaves and a dwarf phenotype. At a cellular level, the longitudinal lengths of stem epidermal cells were shorter than those of control plants. This is the first report that fungal PME promotes dwarfism in plants. It is worth noting that in the PME-expressing dwarf plant, the expression levels of cell wall metabolism related genes that included endo-1,4-beta-glucanase, cellulose synthase, endo-xyloglucan transferase and expansin gene were decreased. These results suggest that the expression of fungal PME in plants affects the cell wall metabolism.

Comparative reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): impact of ancillary ligand l on activation of carbon-hydrogen bonds including catalytic hydroarylation and hydrovinylation/oligomerization of ethylene.

PubMed

Foley, Nicholas A; Lail, Marty; Lee, John P; Gunnoe, T Brent; Cundari, Thomas R; Petersen, Jeffrey L

2007-05-30

Complexes of the type TpRu(L)(NCMe)R [L = CO or PMe3; R = Ph or Me; Tp = hydridotris(pyrazolyl)borate] initiate C-H activation of benzene. Kinetic studies, isotopic labeling, and other experimental evidence suggest that the mechanism of benzene C-H activation involves reversible dissociation of acetonitrile, reversible benzene coordination, and rate-determining C-H activation of coordinated benzene. TpRu(PMe3)(NCMe)Ph initiates C-D activation of C6D6 at rates that are approximately 2-3 times more rapid than that for TpRu(CO)(NCMe)Ph (depending on substrate concentration); however, the catalytic hydrophenylation of ethylene using TpRu(PMe3)(NCMe)Ph is substantially less efficient than catalysis with TpRu(CO)(NCMe)Ph. For TpRu(PMe3)(NCMe)Ph, C-H activation of ethylene, to ultimately produce TpRu(PMe3)(eta3-C4H7), is found to kinetically compete with catalytic ethylene hydrophenylation. In THF solutions containing ethylene, TpRu(PMe3)(NCMe)Ph and TpRu(CO)(NCMe)Ph separately convert to TpRu(L)(eta3-C4H7) (L = PMe3 or CO, respectively) via initial Ru-mediated ethylene C-H activation. Heating mesitylene solutions of TpRu(L)(eta3-C4H7) under ethylene pressure results in the catalytic production of butenes (i.e., ethylene hydrovinylation) and hexenes.

Effects of prenatal methamphetamine exposure: a review of cognitive and neuroimaging studies.

PubMed

Kwiatkowski, Maja A; Roos, Annerine; Stein, Dan J; Thomas, Kevin G F; Donald, Kirsty

2014-06-01

Prenatal methamphetamine exposure (PME) is a significant problem in several parts of the world and poses important health risks for the developing fetus. Research on the short- and long-term outcomes of PME is scarce, however. Here, we summarize present knowledge on the cognitive and behavioral outcomes of PME, based on a review of the neuroimaging, neuropsychology, and neuroscience literature published in the past 15 years. Several studies have reported that the behavioral and cognitive sequelae of PME include broad deficits in the domains of attention, memory, and visual-motor integration. Knowledge regarding brain-behavior relationships is poor, however, in large part because imaging studies are rare. Hence, the effects of PME on developing neurocircuitry and brain architecture remain speculative, and are largely deductive. Some studies have implicated the dopamine-rich fronto-striatal pathways; however, cognitive deficits (e.g., impaired visual-motor integration) that should be associated with damage to those pathways are not manifested consistently across studies. We conclude by discussing challenges endemic to research on prenatal drug exposure, and argue that they may account for some of the inconsistencies in the extant research on PME. Studies confirming predicted brain-behavior relationships in PME, and exploring possible mechanisms underlying those relationships, are needed if neuroscience is to address the urgency of this growing public health problem.

Influence of Pilates Mat and Apparatus Exercises on Pain and Balance of Businesswomen with Chronic Low Back Pain

PubMed Central

Lee, Chae-Woo; Hyun, Ju; Kim, Seong Gil

2014-01-01

[Purpose] The purpose of this study was to examine the influence of mat Pilates and apparatus Pilates on pain and static balance of businesswomen with chronic back pain. [Subjects and Methods] Participants were randomly allocated to Pilates mat exercises (PME) or Pilates apparatus exercise (PAE), and performed the appropriate Pilates exercises 3 days per week for 8 weeks. In order to measure the improvement in the participants’ static balance ability as a result of the exercise, the sway length and sway velocity of the subjects were measured before and after the experiment while the subjects stood on a Balance Performance Monitor (BPM) facing the front wall for 30 seconds with their eyes open. The visual analogue scale (VAS) was used to measure the degree of pain. [Results] The VAS score, sway length, and sway velocity of both groups decreased significantly after the experiment, but the PME group showed a greater decrease than the PAE group. [Conclusion] PME showed greater improvement in pain level and balance compared with PAE in this research. Since the subjects of this study were patients with low back pain, PME is assumed to have been more suitable and effective because it uses body weight to strengthen core muscles rather than heavier apparatuses as in PAE. PMID:24764614

Influence of pilates mat and apparatus exercises on pain and balance of businesswomen with chronic low back pain.

PubMed

Lee, Chae-Woo; Hyun, Ju; Kim, Seong Gil

2014-04-01

[Purpose] The purpose of this study was to examine the influence of mat Pilates and apparatus Pilates on pain and static balance of businesswomen with chronic back pain. [Subjects and Methods] Participants were randomly allocated to Pilates mat exercises (PME) or Pilates apparatus exercise (PAE), and performed the appropriate Pilates exercises 3 days per week for 8 weeks. In order to measure the improvement in the participants' static balance ability as a result of the exercise, the sway length and sway velocity of the subjects were measured before and after the experiment while the subjects stood on a Balance Performance Monitor (BPM) facing the front wall for 30 seconds with their eyes open. The visual analogue scale (VAS) was used to measure the degree of pain. [Results] The VAS score, sway length, and sway velocity of both groups decreased significantly after the experiment, but the PME group showed a greater decrease than the PAE group. [Conclusion] PME showed greater improvement in pain level and balance compared with PAE in this research. Since the subjects of this study were patients with low back pain, PME is assumed to have been more suitable and effective because it uses body weight to strengthen core muscles rather than heavier apparatuses as in PAE.

Dehydrogenation, disproportionation and transfer hydrogenation reactions of formic acid catalyzed by molybdenum hydride compounds.

PubMed

Neary, Michelle C; Parkin, Gerard

2015-03-01

The cyclopentadienyl molybdenum hydride compounds, Cp R Mo(PMe 3 ) 3- x (CO) x H (Cp R = Cp, Cp*; x = 0, 1, 2 or 3), are catalysts for the dehydrogenation of formic acid, with the most active catalysts having the composition Cp R Mo(PMe 3 ) 2 (CO)H. The mechanism of the catalytic cycle is proposed to involve (i) protonation of the molybdenum hydride complex, (ii) elimination of H 2 and coordination of formate, and (iii) decarboxylation of the formate ligand to regenerate the hydride species. NMR spectroscopy indicates that the nature of the resting state depends on the composition of the catalyst. For example, (i) the resting states for the CpMo(CO) 3 H and CpMo(PMe 3 )(CO) 2 H systems are the hydride complexes themselves, (ii) the resting state for the CpMo(PMe 3 ) 3 H system is the protonated species [CpMo(PMe 3 ) 3 H 2 ] + , and (iii) the resting state for the CpMo(PMe 3 ) 2 (CO)H system is the formate complex, CpMo(PMe 3 ) 2 (CO)(κ 1 -O 2 CH), in the presence of a high concentration of formic acid, but CpMo(PMe 3 ) 2 (CO)H when the concentration of acid is low. While CO 2 and H 2 are the principal products of the catalytic reaction induced by Cp R Mo(PMe 3 ) 3- x (CO) x H, methanol and methyl formate are also observed. The generation of methanol is a consequence of disproportionation of formic acid, while methyl formate is a product of subsequent esterification. The disproportionation of formic acid is a manifestation of a transfer hydrogenation reaction, which may also be applied to the reduction of aldehydes and ketones. Thus, CpMo(CO) 3 H also catalyzes the reduction of a variety of ketones and aldehydes to alcohols by formic acid, via a mechanism that involves ionic hydrogenation.

Subcortical and cortical structural central nervous system changes and attention processing deficits in preschool-aged children with prenatal methamphetamine and tobacco exposure.

PubMed

Derauf, Chris; Lester, Barry M; Neyzi, Nurunisa; Kekatpure, Minal; Gracia, Luis; Davis, James; Kallianpur, Kalpana; Efird, Jimmy T; Kosofsky, Barry

2012-01-01

To examine the independent contributions of prenatal methamphetamine exposure (PME) and prenatal tobacco exposure (PTE) on brain morphology among a sample of nonalcohol-exposed 3- to 5-year-old children followed prospectively since birth. The sample included 20 children with PME (19 with PTE) and 15 comparison children (7 with PTE), matched on race, birth weight, maternal education and type of insurance. Subcortical and cortical volumes and cortical thickness measures were derived through an automated segmentation procedure from T1-weighted structural magnetic resonance images obtained on unsedated children. Attention was assessed using the computerized Conners' Kiddie Continuous Performance Test Version 5 (K-CPT™ V.5). PME effects on subcortical and cortical brain volumes and cortical thickness were tested by general linear model with type III sum of squares, adjusting for PTE, prenatal marijuana exposure, age at time of scan, gender, handedness, pulse sequence and total intracranial volume (for volumetric outcomes). A similar analysis was done for PTE effects on subcortical and cortical brain volumes and thickness, adjusting for PME and the above covariates. Children with PME had significantly reduced caudate nucleus volumes and cortical thickness increases in perisylvian and orbital-frontal cortices. In contrast, children with PTE showed cortical thinning in perisylvian and lateral occipital cortices and volumetric increases in frontal regions and decreases in anterior cingulate. PME was positively related and caudate volume was inversely related to K-CPT reaction time by inter-stimulus interval, a measure of the ability to adjust to changing task demands, suggesting that children with PME may have subtle attentional deficits mediated by caudate volume reductions. Our results suggest that PME and PTE may have distinct differential cortical effects on the developing central nervous system. Additionally, PME may be associated with subtle deficits in attention mediated by caudate volume reductions. Copyright © 2012 S. Karger AG, Basel.

Metallaborane reaction chemistry. A predicted and found tailored facile and reversible capture of SO2 by a B-frame-supported bimetallic: structures of [(PMe2Ph)2PtPd(phen)B10H10] and [(PMe2Ph)2Pt(SO2)Pd(phen)B10H10].

PubMed

Bould, Jonathan; Kennedy, John D

2008-06-07

The formally closo twelve-vertex {ortho-M2B10} dimetallaborane system has been predictively tailored for reversible uptake of SO2 across the metal-metal bond, as exemplified by the formation of [(PMe2Ph)2Pt(SO2)Pd(phen)B10H10] from [(PMe2Ph)2PtPd(phen)B10H10].

Phosphine and diphosphine complexes of silicon(IV) halides.

PubMed

Levason, William; Pugh, David; Reid, Gillian

2013-05-06

The reaction of SiX4 (X = Cl or Br) with PMe3 in anhydrous CH2Cl2 forms trans-[SiX4(PMe3)2], while the diphosphines, Me2P(CH2)2PMe2, Et2P(CH2)2PEt2, and o-C6H4(PMe2)2 form cis-[SiX4(diphosphine)], all containing six-coordinate silicon centers. With Me2PCH2PMe2 the product was trans-[SiCl4(κ(1)-Me2PCH2PMe2)2]. The complexes have been characterized by X-ray crystallography, microanalysis, IR, and multinuclear ((1)H, (13)C{(1)H}, and (31)P{(1)H}) NMR spectroscopies. The complexes are stable solids and not significantly dissociated in nondonor solvents, although they are very moisture and oxygen sensitive. This stability conflicts with the predictions of recent density functional theory (DFT) calculations (Wilson et al. Inorg. Chem. 2012, 51, 7657-7668) which suggested six-coordinate silicon phosphines would be unstable, and also contrasts with the failure to isolate complexes with SiF4 (George et al. Dalton Trans. 2011, 40, 1584-1593). No reaction occurred between phosphines and SiI4, or with SiX4 and arsine ligands including AsMe3 and o-C6H4(AsMe2)2. Attempts to make five-coordinate [SiX4(PR3)] using the sterically bulky phosphines, P(t)Bu3, P(i)Pr3, or PCy3 failed, with no apparent reaction occurring, consistent with predictions (Wilson et al. Inorg. Chem. 2012, 51, 7657-7668) that such compounds would be very endothermic, while the large cone angles of the phosphines presumably preclude formation of six-coordination at the small silicon center. The reaction of Si2Cl6 with PMe3 or the diphosphines in CH2Cl2 results in instant disproportionation to the SiCl4 adducts and polychlorosilanes, but from hexane solution very unstable white [Si2Cl6(PMe3)2] and [Si2Cl6(diphosphine)] (diphosphine = Me2P(CH2)2PMe2 or o-C6H4(PMe2)2) precipitate. The reactions of SiHCl3 with PMe3 and Me2P(CH2)2PMe2 also produce the SiCl4 adducts, but using Et2P(CH2)2PEt2, colorless [SiHCl3{Et2P(CH2)2PEt2}] was isolated, which was characterized by an X-ray structure which showed a pseudo-octahedral complex with the Si-H trans to P. Attempts to reduce the silicon(IV) phosphine complexes to silicon(II) were unsuccessful, contrasting with the isolation of stable N-heterocyclic carbene adducts of Si(II).

Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles: Formal and Simulation Results

DOE PAGES

Chialvo, Ariel A.; Vlcek, Lukas

2014-11-01

We present a detailed derivation of the complete set of expressions required for the implementation of an Ewald summation approach to handle the long-range electrostatic interactions of polar and ionic model systems involving Gaussian charges and induced dipole moments with a particular application to the isobaricisothermal molecular dynamics simulation of our Gaussian Charge Polarizable (GCP) water model and its extension to aqueous electrolytes solutions. The set comprises the individual components of the potential energy, electrostatic potential, electrostatic field and gradient, the electrostatic force and the corresponding virial. Moreover, we show how the derived expressions converge to known point-based electrostatic counterpartsmore » when the parameters, defining the Gaussian charge and induced-dipole distributions, are extrapolated to their limiting point values. Finally, we illustrate the Ewald implementation against the current reaction field approach by isothermal-isobaric molecular dynamics of ambient GCP water for which we compared the outcomes of the thermodynamic, microstructural, and polarization behavior.« less

Learning about the Effects of Development Education Programmes: Strengthening Planning, Monitoring, and Evaluation (PME) through Reflective Practice

ERIC Educational Resources Information Center

Van Ongevalle, Jan; Huyse, Huib; Van Petegem, Peter

2013-01-01

This article reports on the results of an action research project (2010-13) in which ten Belgian organizations who implement development education programmes explored different planning, monitoring, and evaluation (PME) approaches with the aim of learning more effectively about their results. PME approaches piloted included outcome mapping, most…

"Experimental Pedagogy" in Germany, Elaborated for Mathematics--A Case Study in Searching the Roots of PME

ERIC Educational Resources Information Center

Schubring, Gert

2012-01-01

PME, the International Group for the Psychology of Mathematics Education, was founded in 1976, at the "Third International Congress on Mathematical Education" in Karlsruhe, organised by the International Commission on Mathematics Instruction (ICMI). While PME is thus beyond coming of age and is reflecting its further orientation--due to…

Molecular Structures, Vibrational Spectroscopy, and Normal-Mode Analysis of M(2)(C&tbd1;CR)(4)(PMe(3))(4) Dimetallatetraynes. Observation of Strongly Mixed Metal-Metal and Metal-Ligand Vibrational Modes.

PubMed

John, Kevin D.; Miskowski, Vincent M.; Vance, Michael A.; Dallinger, Richard F.; Wang, Louis C.; Geib, Steven J.; Hopkins, Michael D.

1998-12-28

The nature of the skeletal vibrational modes of complexes of the type M(2)(C&tbd1;CR)(4)(PMe(3))(4) (M = Mo, W; R = H, Me, Bu(t)(), SiMe(3)) has been deduced. Metrical data from X-ray crystallographic studies of Mo(2)(C&tbd1;CR)(4)(PMe(3))(4) (R = Me, Bu(t)(), SiMe(3)) and W(2)(C&tbd1;CMe)(4)(PMe(3))(4) reveal that the core bond distances and angles are within normal ranges and do not differ in a statistically significant way as a function of the alkynyl substituent, indicating that their associated force constants should be similarly invariant among these compounds. The crystal structures of Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) and Mo(2)(C&tbd1;CBu(t)())(4)(PMe(3))(4) are complicated by 3-fold disorder of the Mo(2) unit within apparently ordered ligand arrays. Resonance-Raman spectra ((1)(delta-->delta) excitation, THF solution) of Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) and its isotopomers (PMe(3)-d(9), C&tbd1;CSiMe(3)-d(9), (13)C&tbd1;(13)CSiMe(3)) exhibit resonance-enhanced bands due to a(1)-symmetry fundamentals (nu(a) = 362, nu(b) = 397, nu(c) = 254 cm(-)(1) for the natural-abundance complex) and their overtones and combinations. The frequencies and relative intensities of the fundamentals are highly sensitive to isotopic substitution of the C&tbd1;CSiMe(3) ligands, but are insensitive to deuteration of the PMe(3) ligands. Nonresonance-Raman spectra (FT-Raman, 1064 nm excitation, crystalline samples) for the Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) compounds and for Mo(2)(C&tbd1;CR)(4)(PMe(3))(4) (R = H, D, Me, Bu(t)(), SiMe(3)) and W(2)(C&tbd1;CMe)(4)(PMe(3))(4) exhibit nu(a), nu(b), and nu(c) and numerous bands due to alkynyl- and phosphine-localized modes, the latter of which are assigned by comparisons to FT-Raman spectra of Mo(2)X(4)L(4) (X = Cl, Br, I; L = PMe(3), PMe(3)-d(9))(4) and Mo(2)Cl(4)(AsMe(3))(4). Valence force-field normal-coordinate calculations on the model compound Mo(2)(C&tbd1;CH)(4)P(4), using core force constants transferred from a calculation on Mo(2)Cl(4)P(4), show that nu(a), nu(b), and nu(c) arise from modes of strongly mixed nu(Mo(2)), nu(MoC), and lambda(MoCC) character. The relative intensities of the resonance-Raman bands due to nu(a), nu(b), and nu(c) reflect, at least in part, their nu(M(2)) character. In contrast, the force field shows that mixing of nu(M(2)) and nu(C&tbd1;C) is negligible. The three-mode mixing is expected to be a general feature for quadruply bonded complexes with unsaturated ligands.

Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids.

PubMed

Wang, Yong-Lei; Zhu, You-Liang; Lu, Zhong-Yuan; Laaksonen, Aatto

2018-05-21

Computer simulations provide a unique insight into the microscopic details, molecular interactions and dynamic behavior responsible for many distinct physicochemical properties of ionic liquids. Due to the sluggish and heterogeneous dynamics and the long-ranged nanostructured nature of ionic liquids, coarse-grained meso-scale simulations provide an indispensable complement to detailed first-principles calculations and atomistic simulations allowing studies over extended length and time scales with a modest computational cost. Here, we present extensive coarse-grained simulations on a series of ionic liquids of the 1-alkyl-3-methylimidazolium (alkyl = butyl, heptyl-, and decyl-) family with Cl, [BF4], and [PF6] counterions. Liquid densities, microstructures, translational diffusion coefficients, and re-orientational motion of these model ionic liquid systems have been systematically studied over a wide temperature range. The addition of neutral beads in cationic models leads to a transition of liquid morphologies from dispersed apolar beads in a polar framework to that characterized by bi-continuous sponge-like interpenetrating networks in liquid matrices. Translational diffusion coefficients of both cations and anions decrease upon lengthening of the neutral chains in the cationic models and by enlarging molecular sizes of the anionic groups. Similar features are observed in re-orientational motion and time scales of different cationic models within the studied temperature range. The comparison of the liquid properties of the ionic systems with their neutral counterparts indicates that the distinctive microstructures and dynamical quantities of the model ionic liquid systems are intrinsically related to Coulombic interactions. Finally, we compared the computational efficiencies of three linearly scaling O(N log N) Ewald summation methods, the particle-particle particle-mesh method, the particle-mesh Ewald summation method, and the Ewald summation method based on a non-uniform fast Fourier transform technique, to calculate electrostatic interactions. Coarse-grained simulations were performed using the GALAMOST and the GROMACS packages and hardware efficiently utilizing graphics processing units on a set of extended [1-decyl-3-methylimidazolium][BF4] ionic liquid systems of up to 131 072 ion pairs.

Involvement of pectin methyl-esterase during the ripening of grape berries: partial cDNA isolation, transcript expression and changes in the degree of methyl-esterification of cell wall pectins.

PubMed

Barnavon, L; Doco, T; Terrier, N; Ageorges, A; Romieu, C; Pellerin, P

2001-11-01

Grape berries (Vitis vinifera L., cv Ugni blanc) were harvested at 12 different weeks of development in 1996 and 1997. Ripening was induced at veraison, the crucial stage of berry softening, and was followed by a rapid accumulation of glucose and fructose and an increase of pH. Total RNAs, crude proteins and cell wall material were isolated from each developmental stage. A partial length cDNA (pme1, accession number AF159122, GenBank) encoding a pectin methyl-esterase (PME, EC 3.1.1.11) was cloned by RT-PCR with degenerate primers. Northern blots revealed that mRNAs coding for PME accumulate from one week before the onset of ripening until complete maturity, indicating that this transcript represents an early marker of veraison and could be involved in berry softening. However, PME activity was detected during all developmental stages. Total activity per berry increased, whereas "specific" activity, on a fresh weight basis, decreased during development. The amount of cell wall material (per berry and per g of berry) followed the same pattern as that of PME activity (total and "specific" respectively), indicating they were tightly correlated and that PME levels varied very little in the cell walls. Nevertheless, the degree of methyl-esterification of insoluble pectins decreased throughout the development from 68% in green stages to less than 20% for the ripe berries, and this observation is consistent with the induction of PME mRNAs during ripening. Relations between transcript expression, PME activity, the DE of insoluble pectic polysaccharides and their involvement in grape berry ripening are discussed.

Hog millet (Panicum miliaceum L.)-supplemented diet ameliorates hyperlipidemia and hepatic lipid accumulation in C57BL/6J-ob/ob mice

PubMed Central

Park, Mi-Young; Jang, Hwan-Hee; Kim, Jung Bong; Yoon, Hyun Nye; Lee, Jin-Young; Lee, Young-Min; Kim, Jae-Hyun

2011-01-01

Dietary intake of whole grains reduces the incidence of chronic diseases such as obesity, diabetes, cardiovascular disease, and cancer. In an earlier study, we showed that Panicum miliaceum L. extract (PME) exhibited the highest anti-lipogenic activity in 3T3-L1 cells among extracts of nine different cereal grains tested. In this study, we hypothesized that PME in the diet would lead to weight loss and augmentation of hyperlipidemia by regulating fatty acid metabolism. PME was fed to ob/ob mice at 0%, 0.5%, or 1% (w/w) for 4 weeks. After the experimental period, body weight changes, blood serum and lipid profiles, hepatic fatty acid metabolism-related gene expression, and white adipose tissue (WAT) fatty acid composition were determined. We found that the 1% PME diet, but not the 0.5%, effectively decreased body weight, liver weight, and blood triglyceride and total cholesterol levels (P < 0.05) compared to obese ob/ob mice on a normal diet. Hepatic lipogenic-related gene (PPARα, L-FABP, FAS, and SCD1) expression decreased, whereas lipolysis-related gene (CPT1) expression increased in animals fed the 1% PME diet (P < 0.05). Long chain fatty acid content and the ratio of C18:1/C18:0 fatty acids decreased significantly in adipose tissue of animals fed the 1% PME diet (P < 0.05). Serum inflammatory mediators also decreased significantly in animals fed the 1% PME diet compared to those of the ob/ob control group (P < 0.05). These results suggest that PME is useful in the chemoprevention or treatment of obesity and obesity-related disorders. PMID:22259675

Guest-host interactions in sodium zeolite Y: Structural and dynamical [sup 23]Na double-rotation NMR study of H[sub 2]O, PMe[sub 3], Mo(CO)[sub 6], and Mo(CO)[sub 4](PMe[sub 3])[sub 2] adsorption in Na[sub 56]Y

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

Jelinek, R.; Oezkar, S.; Malek, A.

1993-01-27

[sup 23]Na double-rotation NMR (DOR) provides site-specific structural and dynamical information on guest-host interactions within sodium zeolite Y pores. Quantitative adsorption of H[sub 2]O, PMe[sub 3], and Mo(CO)[sub 6] guests affects both the positions and line shapes of the [sup 23]Na resonances from specific extraframework Na[sup +] sites. The evolution of the [sup 23]Na DOR spectra with the progressive introduction of guest molecules allows one to probe direct solvation' effects involving the Na[sup +] cations in the larger supercages, as well as indirect effects on the Na[sup +] cations in adjacent smaller sodalite cavities. [sup 23]Na DOR experiments conducted atmore » two magnetic field strengths confirm that PMe[sub 3] coadsorption in 8[l brace]Mo(CO)[sub 6][r brace],16[l brace]PMe[sub 3][r brace]-Na[sub 56]Y, and PMe[sub 3] ligand-substitution in 8[l brace]cis-Mo(CO)[sub 4](PMe[sub 3])[sub 2][r brace]-Na[sub 56]Y give rise to progressive deshielding and enhanced quadrupolar interactions of the anchoring Na[sup +] cations in the [alpha]-cages, relative to those of the starting material, 8[l brace]Mo(CO)[sub 6][r brace]-Na[sub 56]Y. Spin-lattice relaxation measurements indicate that adsorption of PMe[sub 3] facilitates an increased motion of the Na[sup +] cations and/or guest species inside the [alpha]-cages. 22 refs., 6 figs., 1 tab.« less

Mitochondrial endonuclease G mediates breakdown of paternal mitochondria upon fertilization.

PubMed

Zhou, Qinghua; Li, Haimin; Li, Hanzeng; Nakagawa, Akihisa; Lin, Jason L J; Lee, Eui-Seung; Harry, Brian L; Skeen-Gaar, Riley Robert; Suehiro, Yuji; William, Donna; Mitani, Shohei; Yuan, Hanna S; Kang, Byung-Ho; Xue, Ding

2016-07-22

Mitochondria are inherited maternally in most animals, but the mechanisms of selective paternal mitochondrial elimination (PME) are unknown. While examining fertilization in Caenorhabditis elegans, we observed that paternal mitochondria rapidly lose their inner membrane integrity. CPS-6, a mitochondrial endonuclease G, serves as a paternal mitochondrial factor that is critical for PME. We found that CPS-6 relocates from the intermembrane space of paternal mitochondria to the matrix after fertilization to degrade mitochondrial DNA. It acts with maternal autophagy and proteasome machineries to promote PME. Loss of cps-6 delays breakdown of mitochondrial inner membranes, autophagosome enclosure of paternal mitochondria, and PME. Delayed removal of paternal mitochondria causes increased embryonic lethality, demonstrating that PME is important for normal animal development. Thus, CPS-6 functions as a paternal mitochondrial degradation factor during animal development. Copyright © 2016, American Association for the Advancement of Science.

A review and reassessment of diffraction, scattering, and shadows in electrodynamics

NASA Astrophysics Data System (ADS)

Berg, Matthew J.; Sorensen, Christopher M.

2018-05-01

The concepts of diffraction and scattering are well known and considered fundamental in optics and other wave phenomena. For any type of wave, one way to define diffraction is the spreading of waves, i.e., no change in the average propagation direction, while scattering is the deflection of waves with a clear change of propagation direction. However, the terms "diffraction" and "scattering" are often used interchangeably, and hence, a clear distinction between the two is difficult to find. This review considers electromagnetic waves and retains the simple definition that diffraction is the spreading of waves but demonstrates that all diffraction patterns are the result of scattering. It is shown that for electromagnetic waves, the "diffracted" wave from an object is the Ewald-Oseen extinction wave in the far-field zone. The intensity distribution of this wave yields what is commonly called the diffraction pattern. Moreover, this is the same Ewald-Oseen wave that cancels the incident wave inside the object and thereafter continues to do so immediately behind the object to create a shadow. If the object is much wider than the beam but has a hole, e.g., a screen with an aperture, the Ewald-Oseen extinction wave creates the shadow behind the screen and the incident light that passes through the aperture creates the diffraction pattern. This point of view also illustrates Babinet's principle. Thus, it is the Ewald-Oseen extinction theorem that binds together diffraction, scattering, and shadows.

Deletions in the tetracycline resistance determinant reduce the thermosensitivity of a trfA(Ts) derivative of plasmid RP1 in Pseudomonas aeruginosa.

PubMed

Rella, M; Watson, J M; Thomas, C M; Haas, D

1987-01-01

A derivative of the broad-host-range plasmid RP1, pME301, was temperature-sensitive (Ts) at 43 degrees C for maintenance in Pseudomonas aeruginosa, P. mendocina, Klebsiella aerogenes and Escherichia coli. In E. coli, the Ts defect of pME301 could be complemented in trans by the cloned trfA gene, which is known to be essential for RP1 replication in E. coli and P. aeruginosa. Because pME301 expressed a Ts phenotype in P. mendocina and K. aerogenes, we assume that the trfA function is also vital in these organisms. When plasmid-encoded carbenicillin resistance (on transposon Tn801) was selected at non-permissive temperatures in P. aeruginosa strain PAO carrying pME301, we obtained either Tn801 insertions into the chromosome or pME301 derivatives having a deletion (or point mutation) in their tet genes, which determine resistance to tetracycline and are not transposable. From cloning experiments, we infer that the tet gene product(s) destabilize the pME301 replicon in P. aeruginosa at 40-43 degrees C.

Expression of a Petunia inflata pectin methyl esterase in Solanum tuberosum L. enhances stem elongation and modifies cation distribution.

PubMed

Pilling, J; Willmitzer, L; Fisahn, J

2000-02-01

Transgenic potato (Solanum tuberosum L.) plants were constructed with a Petunia inflata-derived cDNA encoding a pectin methyl esterase (PME; EC 3.1.1.11) in sense orientation under the control of the cauliflower mosaic virus 35S promoter. The PME activity was elevated in leaves and tubers of the transgenic lines but slightly reduced in apical segments of stems from mature plants. Stem segments from the base of juvenile PME-overexpressing plants did not differ in PME activity from the control, whereas in apical parts PME was less active than in the wild-type. During the early stages of development stems of these transgenic plants elongated more rapidly than those of the wild-type. Further evidence that overexpression of a plant-derived PME has an impact on plant development is based on modifications of tuber yield, which was reduced in the transgenic lines. Cell walls from transgenic tubers showed significant differences in their cation-binding properties in comparison with the wild-type. In particular, cell walls displayed increased affinity for sodium and calcium, while potassium binding was constant. Furthermore, the total ion content of transgenic potatoes was modified. Indications of PME-mediated differences in the distribution of ions in transgenic plants were also obtained by monitoring relaxations of the membrane potential of roots subsequent to changes in the ionic composition of the bathing solution. However, no effects on the chemical structure of pectin from tuber cell walls could be detected.

Performance management in healthcare: a critical analysis.

PubMed

Hewko, Sarah J; Cummings, Greta G

2016-01-01

Purpose - The purpose of this paper is to explore the underlying theoretical assumptions and implications of current micro-level performance management and evaluation (PME) practices, specifically within health-care organizations. PME encompasses all activities that are designed and conducted to align employee outputs with organizational goals. Design/methodology/approach - PME, in the context of healthcare, is analyzed through the lens of critical theory. Specifically, Habermas' theory of communicative action is used to highlight some of the questions that arise in looking critically at PME. To provide a richer definition of key theoretical concepts, the authors conducted a preliminary, exploratory hermeneutic semantic analysis of the key words "performance" and "management" and of the term "performance management". Findings - Analysis reveals that existing micro-level PME systems in health-care organizations have the potential to create a workforce that is compliant, dependent, technically oriented and passive, and to support health-care systems in which inequalities and power imbalances are perpetually reinforced. Practical implications - At a time when the health-care system is under increasing pressure to provide high-quality, affordable services with fewer resources, it may be wise to investigate new sector-specific ways of evaluating and managing performance. Originality/value - In this paper, written for health-care leaders and health human resource specialists, the theoretical assumptions and implications of current PME practices within health-care organizations are explored. It is hoped that readers will be inspired to support innovative PME practices within their organizations that encourage peak performance among health-care professionals.

Neutral Fe(IV) alkylidenes, including some that bind dinitrogen.

PubMed

Lindley, Brian M; Jacobs, Brian P; MacMillan, Samantha N; Wolczanski, Peter T

2016-03-11

Neutral, formally Fe(IV) alkylidene species are sought as plausible olefin metathesis catalysts, and the synthesis of several is described herein. The complexes are prepared via nucleophilic attack (Nu = MeLi, PhCH2K, 2-picolyllithium, Me2PCH2Li, MePhPCH2Li, Ph2PCH2Li) at the imine of cationic [mer-{κ-C,N,C-(C6H4-yl)-2-CH=N(2-C6H4-C(iPr)=)}Fe(PMe3)3][B(3,5-CF3-C6H3)4]. In contrast, MeMgCl and mesityllithium displaced and deprotonated bound PMe3, respectively. Structural details are provided for mer-{κ-C,N,C-(C6H4-yl)-2-CH(Bn)N(2-C6H4-C(iPr))}Fe{trans-(PMe3)2}N2 and {κ-C,N,C,P-(C6H4-yl)-2-CH(CH2PMe2)N(2-C6H4-C(iPr)=)}Fe(PMe3)2.

Prunus mume extract exerts antioxidant activities and suppressive effect of melanogenesis under the stimulation by alpha-melanocyte stimulating hormone in B16-F10 melanoma cells.

PubMed

Pi, KyungBae; Lee, KiBeom

2017-10-01

In the current study, we examined the antioxidant and skin-whitening properties of Prunus mume extract (PME). The ability of PME to scavenge 2,2-diphenyl-1-picrylhydrazyl (DPPH) radicals was investigated in vitro. At a concentration of 1000 μg/mL, PME neutralized >45% free radical activity. Cell viability assessment with the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay revealed that at concentrations <1500 μg/mL, PME does not exert cytotoxic effects on murine B16 melanoma (B16) cells. Morphological analysis disclosed that melanin production is inhibited in B16 cells treated with 250 nM α-melanocyte-stimulating hormone (α-MSH) and PME. We conclude that fruit extracts of P. mume exert a skin-whitening effect by inhibiting melanin production via regulation of melanogenesis-associated protein expression in melanocytes.

Spinal muscular atrophy associated with progressive myoclonus epilepsy.

PubMed

Topaloglu, Haluk; Melki, Judith

2016-09-01

A rare syndrome characterized by lower motor neuron disease associated with progressive myoclonic epilepsy, referred to as "spinal muscular atrophy associated with progressive myoclonic epilepsy" (SMA-PME), has been described in childhood and is inherited as an autosomal recessive trait. SMA-PME is caused by mutation in the ASAH1 gene encoding acid ceramidase. Ceramide and the metabolites participate in various cellular events as lipid mediators. The catabolism of ceramide in mammals occurs in lysosomes through the activity of ceramidase. Three different ceramidases (acid, neutral and alkaline) have been identified and appear to play distinct roles in sphingolipid metabolism. The enzymatic activity of acid ceramidase is deficient in two rare inherited disorders; Farber disease and SMA-PME. Farber disease is a very rare and severe autosomal recessive condition with a distinct clinical phenotype. The marked difference in disease manifestations may explain why Farber and SMA-PME diseases were not previously suspected to be allelic conditions. The precise molecular mechanism underlying the phenotypic differences remains to be clarified. Recently, a condition with mutation in CERS1, the gene encoding ceramide synthase 1, has been identified as a novel form of PME. This finding underlies the essential role of enzymes regulating either the synthesis (CERS1) or degradation (ASAH1) of ceramide, and the link between defects in ceramide metabolism and PME.

Pectin methylesterase and its proteinaceous inhibitor: a review.

PubMed

Jolie, Ruben P; Duvetter, Thomas; Van Loey, Ann M; Hendrickx, Marc E

2010-12-10

Pectin methylesterase (PME) catalyses the demethoxylation of pectin, a major plant cell wall polysaccharide. Through modification of the number and distribution of methyl-esters on the pectin backbone, PME affects the susceptibility of pectin towards subsequent (non-) enzymatic conversion reactions (e.g., pectin depolymerisation) and gel formation, and, hence, its functionality in both plant cell wall and pectin-containing food products. The enzyme plays a key role in vegetative and reproductive plant development in addition to plant-pathogen interactions. In addition, PME action can impact favourably or deleteriously on the structural quality of plant-derived food products. Consequently, PME and also the proteinaceous PME inhibitor (PMEI) found in several plant species and specifically inhibiting plant PMEs are highly relevant for plant biologists as well as for food technologists and are intensively studied in both fields. This review paper provides a structured, comprehensive overview of the knowledge accumulated over the years with regard to PME and PMEI. Attention is paid to both well-established and novel data concerning (i) their occurrence, polymorphism and physicochemical properties, (ii) primary and three-dimensional protein structures, (iii) catalytic and inhibitory activities, (iv) physiological roles in vivo and (v) relevance of (endogenous and exogenous) enzyme and inhibitor in the (food) industry. Remaining research challenges are indicated. Copyright © 2010 Elsevier Ltd. All rights reserved.

Pectin methyl esterase treatment on high-methoxy pectin for making fruit jam with reduced sugar content.

PubMed

Wang, Yuh-Tai; Lien, Ling-Lan; Chang, Ya-Chu; Wu, James Swi-Bea

2013-01-01

Pectin methyl esterase (PME) has been postulated to catalyse the transacylation reaction between pectin molecules. The present study aimed to prove the occurrence of this reaction. The feasibility of applying PME-catalysed transacylation between high-methoxy pectin molecules in making fruit jam with reduced sugar content was also investigated. PME treatment increased the turbidity and particle size in pectin solution and the molecular weight of pectin, while it decreased the number of methoxy ester linkages and the intensity of the CH₃ absorption peak in the Fourier transform infrared spectrum without changes in the number of total ester linkages in pectin molecules. These findings support the occurrence of PME-catalysed transacylation between pectin molecules. Higher values of hardness, gumminess and chewiness were found in a jam containing PME-treated citrus pectin (10 g L⁻¹) and sugar (350 g L⁻¹) as compared with either a jam containing untreated citrus pectin (10 g L⁻¹) and sugar (350 g L⁻¹) or strawberry jam containing pectin (10 g L⁻¹) from the fruit and sugar (650 g L⁻¹). The demand for sugar in jam making can be greatly reduced by the use of PME-treated high-methoxy pectin. Copyright © 2012 Society of Chemical Industry.

Isolation and Expression analysis of OsPME1, encoding for a putative Pectin Methyl Esterase from Oryza sativa (subsp. indica).

PubMed

Kanneganti, Vydehi; Gupta, Aditya Kumar

2009-04-01

Pectin Methyl Esterases (PMEs) play an essential role during plant development by affecting the mechanical properties of the plant cell walls. Recent studies indicated that PMEs play important role in pollen tube development. In this study, we isolated a 1.3 kb cDNA clone from rice panicle cDNA library. It contained a 1038 bp of open reading frame (ORF) encoding for a putative pectin methyl esterase of 345 aminoacids with a 20 aminoacid signal peptide and was hence designated as OsPME1 (Oryza sativaPectin Methyl Esterase 1). It contained the structural arrangement GXYXE and GXXDFIF, found in the active groups of all PMEs. OsPME1 gene product shared varying identities, ranging from 52 % to 33 % with PMEs from other plant species belonging to Brassicaceae, Fabaceae, Amaranthaceae and Funariaceae. Southern blot analysis indicated that PME1 exists as a single copy in the rice genome. Expression pattern analysis revealed that OsPME1 is expressed only in pollen grains, during the later stages of their development and was also regulated by various abiotic stress treatments and phytohormones. Functional characterization of this pollen specific PME from rice would enable us to understand its role in pollen development.

Effects of PEF and heat pasteurization on PME activity in orange juice with regard to a new inactivation kinetic model.

PubMed

Agcam, E; Akyıldız, A; Evrendilek, G Akdemir

2014-12-15

The inactivation kinetics of pectin methyl esterase (PME) during the shelf life (4°C-180 days) of freshly squeezed orange juice samples processed by both pulsed electric fields (PEF) and heat pasteurization (HP) was evaluated in the study. The PME inactivation level after the PEF (25.26 kV/cm-1206.2 μs) and HP (90°C-20s) treatments were 93.8% and 95.2%, respectively. The PME activity of PEF-processed samples decreased or did not change, while that of HP samples increased during storage (p<0.01). A kinetic model was developed expressing PME inactivation as a function of the PEF treatment conditions, and this enabled the estimation of the reaction rate constant (587.8-2375.4s(-1)), and the time required for a 90% reduction (De, 3917.7-969.5s). Quantification of the increase in PEF energy to ensure a ten-fold reduction in De (ze, 63.7 J), activation electric fields (-921.2 kV cm(-1)mol(-1)), and electrical activation energy (12.9 kJ mol(-1)) was also carried out. Consequently, PEF processing was very effective for the inactivation of PME and for providing stability of orange juice during storage. Copyright © 2014. Published by Elsevier Ltd.

Carica papaya microRNAs are responsive to Papaya meleira virus infection.

PubMed

Abreu, Paolla M V; Gaspar, Clicia G; Buss, David S; Ventura, José A; Ferreira, Paulo C G; Fernandes, Patricia M B

2014-01-01

MicroRNAs are implicated in the response to biotic stresses. Papaya meleira virus (PMeV) is the causal agent of sticky disease, a commercially important pathology in papaya for which there are currently no resistant varieties. PMeV has a number of unusual features, such as residence in the laticifers of infected plants, and the response of the papaya to PMeV infection is not well understood. The protein levels of 20S proteasome subunits increase during PMeV infection, suggesting that proteolysis could be an important aspect of the plant defense response mechanism. To date, 10,598 plant microRNAs have been identified in the Plant miRNAs Database, but only two, miR162 and miR403, are from papaya. In this study, known plant microRNA sequences were used to search for potential microRNAs in the papaya genome. A total of 462 microRNAs, representing 72 microRNA families, were identified. The expression of 11 microRNAs, whose targets are involved in 20S and 26S proteasomal degradation and in other stress response pathways, was compared by real-time PCR in healthy and infected papaya leaf tissue. We found that the expression of miRNAs involved in proteasomal degradation increased in response to very low levels of PMeV titre and decreased as the viral titre increased. In contrast, miRNAs implicated in the plant response to biotic stress decreased their expression at very low level of PMeV and increased at high PMeV levels. Corroborating with this results, analysed target genes for this miRNAs had their expression modulated in a dependent manner. This study represents a comprehensive identification of conserved miRNAs inpapaya. The data presented here might help to complement the available molecular and genomic tools for the study of papaya. The differential expression of some miRNAs and identifying their target genes will be helpful for understanding the regulation and interaction of PMeV and papaya.

Carica papaya MicroRNAs Are Responsive to Papaya meleira virus Infection

PubMed Central

Abreu, Paolla M. V.; Gaspar, Clicia G.; Buss, David S.; Ventura, José A.; Ferreira, Paulo C. G.; Fernandes, Patricia M. B.

2014-01-01

MicroRNAs are implicated in the response to biotic stresses. Papaya meleira virus (PMeV) is the causal agent of sticky disease, a commercially important pathology in papaya for which there are currently no resistant varieties. PMeV has a number of unusual features, such as residence in the laticifers of infected plants, and the response of the papaya to PMeV infection is not well understood. The protein levels of 20S proteasome subunits increase during PMeV infection, suggesting that proteolysis could be an important aspect of the plant defense response mechanism. To date, 10,598 plant microRNAs have been identified in the Plant miRNAs Database, but only two, miR162 and miR403, are from papaya. In this study, known plant microRNA sequences were used to search for potential microRNAs in the papaya genome. A total of 462 microRNAs, representing 72 microRNA families, were identified. The expression of 11 microRNAs, whose targets are involved in 20S and 26S proteasomal degradation and in other stress response pathways, was compared by real-time PCR in healthy and infected papaya leaf tissue. We found that the expression of miRNAs involved in proteasomal degradation increased in response to very low levels of PMeV titre and decreased as the viral titre increased. In contrast, miRNAs implicated in the plant response to biotic stress decreased their expression at very low level of PMeV and increased at high PMeV levels. Corroborating with this results, analysed target genes for this miRNAs had their expression modulated in a dependent manner. This study represents a comprehensive identification of conserved miRNAs inpapaya. The data presented here might help to complement the available molecular and genomic tools for the study of papaya. The differential expression of some miRNAs and identifying their target genes will be helpful for understanding the regulation and interaction of PMeV and papaya. PMID:25072834

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

Genetic parameters of mid-infrared methane predictions and their relationships with milk production traits in Holstein cattle.

PubMed

Kandel, P B; Vanrobays, M-L; Vanlierde, A; Dehareng, F; Froidmont, E; Gengler, N; Soyeurt, H

2017-07-01

Many countries have pledged to reduce greenhouse gases. In this context, the dairy sector is one of the identified sectors to adapt production circumstances to address socio-environmental constraints due to its large carbon footprint related to CH 4 emission. This study aimed mainly to estimate (1) the genetic parameters of 2 milk mid-infrared-based CH 4 proxies [predicted daily CH 4 emission (PME, g/d), and log-transformed predicted CH 4 intensity (LMI)] and (2) their genetic correlations with milk production traits [milk (MY), fat (FY), and protein (PY) yields] from first- and second-parity Holstein cows. A total of 336,126 and 231,400 mid-infrared CH 4 phenotypes were collected from 56,957 and 34,992 first- and second-parity cows, respectively. The PME increased from the first to the second lactation (433 vs. 453 g/d) and the LMI decreased (2.93 vs. 2.86). We used 20 bivariate random regression test-day models to estimate the variance components. Moderate heritability values were observed for both CH 4 traits, and those values decreased slightly from the first to the second lactation (0.25 ± 0.01 and 0.22 ± 0.01 for PME; 0.18 ± 0.01 and 0.17 ± 0.02 for LMI). Lactation phenotypic and genetic correlations were negative between PME and MY in both first and second lactations (-0.07 vs. -0.07 and -0.19 vs. -0.24, respectively). More close scrutiny revealed that relative increase of PME was lower with high MY levels even reverting to decrease, and therefore explaining the negative correlations, indicating that higher producing cows could be a mitigation option for CH 4 emission. The PME phenotypic correlations were almost equal to 0 with FY and PY for both lactations. However, the genetic correlations between PME and FY were slightly positive (0.11 and 0.12), whereas with PY the correlations were slightly negative (-0.05 and -0.04). Both phenotypic and genetic correlations between LMI and MY or PY or FY were always relatively highly negative (from -0.21 to -0.88). As the genetic correlations between PME and LMI were strong (0.71 and 0.72 in first and second lactation), the selection of one trait would also strongly influence the other trait. However, in animal breeding context, PME, as a direct quantity CH 4 proxy, would be preferred to LMI, which is a ratio trait of PME with a trait already in the index. The range of PME sire estimated breeding values were 22.1 and 29.41 kg per lactation in first and second parity, respectively. Further studies must be conducted to evaluate the effect of the introduction of PME in a selection index on the other traits already included in this index, such as, for instance, fertility or longevity. The Authors. Published by the Federation of Animal Science Societies and Elsevier Inc. on behalf of the American Dairy Science Association®. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/3.0/).

Revisiting Molecular Dynamics on a CPU/GPU system: Water Kernel and SHAKE Parallelization.

PubMed

Ruymgaart, A Peter; Elber, Ron

2012-11-13

We report Graphics Processing Unit (GPU) and Open-MP parallel implementations of water-specific force calculations and of bond constraints for use in Molecular Dynamics simulations. We focus on a typical laboratory computing-environment in which a CPU with a few cores is attached to a GPU. We discuss in detail the design of the code and we illustrate performance comparable to highly optimized codes such as GROMACS. Beside speed our code shows excellent energy conservation. Utilization of water-specific lists allows the efficient calculations of non-bonded interactions that include water molecules and results in a speed-up factor of more than 40 on the GPU compared to code optimized on a single CPU core for systems larger than 20,000 atoms. This is up four-fold from a factor of 10 reported in our initial GPU implementation that did not include a water-specific code. Another optimization is the implementation of constrained dynamics entirely on the GPU. The routine, which enforces constraints of all bonds, runs in parallel on multiple Open-MP cores or entirely on the GPU. It is based on Conjugate Gradient solution of the Lagrange multipliers (CG SHAKE). The GPU implementation is partially in double precision and requires no communication with the CPU during the execution of the SHAKE algorithm. The (parallel) implementation of SHAKE allows an increase of the time step to 2.0fs while maintaining excellent energy conservation. Interestingly, CG SHAKE is faster than the usual bond relaxation algorithm even on a single core if high accuracy is expected. The significant speedup of the optimized components transfers the computational bottleneck of the MD calculation to the reciprocal part of Particle Mesh Ewald (PME).

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education with the North American Chapter 12th PME-NA Conference (14th, Mexico, July 15-20, 1990), Volume 1.

ERIC Educational Resources Information Center

Booker, George, Ed.; Cobb, Paul, Ed.; de Mendicuti, Teresa N., Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following papers: "The Knowledge of Cats: Epistemological Foundations of Mathematics Education" (R.B. Davis) and "PME Algebra Research: A Working Perspective" (E. Filloy); "Some Misconceptions in Calculus: Anecdotes…

Boron toxicity is alleviated by hydrogen sulfide in cucumber (Cucumis sativus L.) seedlings.

PubMed

Wang, Bao-Lan; Shi, Lei; Li, Yin-Xing; Zhang, Wen-Hao

2010-05-01

Boron (B) is an essential micronutrient for plants, which when occurs in excess in the growth medium, becomes toxic to plants. Rapid inhibition of root elongation is one of the most distinct symptoms of B toxicity. Hydrogen sulfide (H(2)S) is emerging as a potential messenger molecule involved in modulation of physiological processes in plants. In the present study, we investigated the role of H(2)S in B toxicity in cucumber (Cucumis sativus) seedlings. Root elongation was significantly inhibited by exposure of cucumber seedlings to solutions containing 5 mM B. The inhibitory effect of B on root elongation was substantially alleviated by treatment with H(2)S donor sodium hydrosulfide (NaHS). There was an increase in the activity of pectin methylesterase (PME) and up-regulated expression of genes encoding PME (CsPME) and expansin (CsExp) on exposure to high B concentration. The increase in PME activity and up-regulation of expression of CsPME and CsExp induced by high B concentration were markedly reduced in the presence of H(2)S donor. There was a rapid increase in soluble B concentrations in roots on exposure to high concentration B solutions. Treatment with H(2)S donor led to a transient reduction in soluble B concentration in roots such that no differences in soluble B concentrations in roots in the absence and presence of NaHS were found after 8 h exposure to the high concentration B solutions. These findings suggest that increases in activities of PME and expansin may underlie the inhibition of root elongation by toxic B, and that H(2)S plays an ameliorative role in protection of plants from B toxicity by counteracting B-induced up-regulation of cell wall-associated proteins of PME and expansins.

Development of a Quantitative PCR Assay for Differentiating the Agent of Heartwater Disease, Ehrlichia ruminantium, from the Panola Mountain Ehrlichia.

PubMed

Sayler, K A; Loftis, A D; Mahan, S M; Barbet, A F

2016-12-01

Panola Mountain Ehrlichia (PME) is an emerging Ehrlichia sp. reported in ten US states. Based on the sequence homology of all known genes, PME is closely related to Ehrlichia ruminantium (ER), the causative agent of heartwater. Heartwater is an economically important tick-borne disease of cattle, sheep and goats responsible for stock losses in sub-Saharan Africa. Unfortunately, ER was imported to the Caribbean islands in the 19th century, and the presence of this foreign animal disease in the Caribbean poses a threat to the US mainland. If introduced, a heartwater outbreak would cause massive losses of naïve livestock. The serologic assay of choice to diagnose heartwater is cross-reactive with Ehrlichia spp., including PME, as we demonstrate here, which would confound disease surveillance in the event of a heartwater outbreak. The purpose of this study was to develop a diagnostic assay capable of rapidly distinguishing between these pathogens. Using synthetic MAP-1B peptides for ER and PME, we tested the cross-reactivity of this assay using sera from infected livestock. The MAP-1B ELISA cannot distinguish between animals infected with PME and ER. Therefore, a dual-plex Taqman ™ qPCR assay targeting the groEL gene of PME and ER was developed and validated. Primers were designed that are conserved among all known strains of ER, allowing for the amplification of strains from the Caribbean and Africa. The assay is highly sensitive (10 copies of DNA) and specific. This assay distinguishes between infection with PME and ER and will be a valuable tool in the event of heartwater outbreak on the US mainland, or for epidemiological studies involving either disease-causing organism. © 2015 Blackwell Verlag GmbH.

The importance of stress, self-efficacy, and self-medication for pharmacological neuroenhancement among employees and students.

PubMed

Maier, Larissa J; Haug, Severin; Schaub, Michael P

2015-11-01

This study examined the relationship between stress, self-efficacy, self-medication, and pharmacological neuroenhancement (PNE) in the Swiss general population. Using the largest Swiss Internet panel, a sample of 10,171 employees and students (unweighted N=10,084) aged 15-74 years was recruited and asked to complete a self-administered online survey. The data were weighted for age, sex, and language region to provide results that were representative of the Swiss population. Multinomial logistic regression models were conducted to identify predictors of pharmacological cognitive enhancement (PCE) and pharmacological mood enhancement (PME) over the past year. Two self-medication models and an overall model were determined. Current medical treatment for a mental disorder was the best predictor of both PCE and PME use as serious self-medication. The overall model revealed that cannabis use, frequent stress, and long-term stress were predictors of both PCE and PME, whereas negative stressors and time pressure at work did not remain in the final model. Furthermore, past-year PCE with and without PME was associated with being male, being a student, and using illegal drugs other than cannabis, whereas being female and having low self-efficacy predicted past-year PME only. Consideration of the predictor variables identified in this study may help to identify the potential PCE and PME users for whom measures to prevent drug abuse and manage stress are most appropriate. More specifically, the use of PCE and PME as self-medication to enhance performance at work or while studying needs further consideration in the neuroenhancement debate. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (16th, Durham, NH, August 6-11, 1992). Volumes I-III.

ERIC Educational Resources Information Center

Geeslin, William, Ed.; Graham, Karen, Ed.

The Proceedings of PME-XVI has been published in three volumes because of the large number of papers presented at the conference. Volume 1 contains: (1) brief reports from each of the 11 standing Working Groups on their respective roles in organizing PME-XVI; (2) brief reports from 6 Discussion Groups; and (3) 35 research reports covering authors…

Pomegranate fruit as a rich source of biologically active compounds.

PubMed

Sreekumar, Sreeja; Sithul, Hima; Muraleedharan, Parvathy; Azeez, Juberiya Mohammed; Sreeharshan, Sreeja

2014-01-01

Pomegranate is a widely used plant having medicinal properties. In this review, we have mainly focused on the already published data from our laboratory pertaining to the effect of methanol extract of pericarp of pomegranate (PME) and have compared it with other relevant literatures on Punica. Earlier, we had shown its antiproliferative effect using human breast (MCF-7, MDA MB-231), and endometrial (HEC-1A), cervical (SiHa, HeLa), and ovarian (SKOV3) cancer cell lines, and normal breast fibroblasts (MCF-10A) at concentration of 20-320 μg/mL. The expressions of selected estrogen responsive genes (PR, pS2, and C-Myc) were downregulated by PME. Unlike estradiol, PME did not increase the uterine weight and proliferation in bilaterally ovariectomized Swiss-Albino mice models and its cardioprotective effects were comparable to that of 17 β -estradiol. We had further assessed the protective role of PME on skeletal system, using MC3T3-E1 cells. The results indicated that PME (80 μg/mL) significantly increased ALP (Alkaline Phosphatase) activity, supporting its suggested role in modulating osteoblastic cell differentiation. The antiosteoporotic potential of PME was also evaluated in ovariectomized (OVX) rodent model. The results from our studies and from various other studies support the fact that pomegranate fruit is indeed a source of biologically active compounds.

Kinetic and thermodynamic selectivity of intermolecular C-H activation at [Tp'Rh(PMe3)]. How does the ancillary ligand affect the metal-carbon bond strength?

PubMed

Jiao, Yunzhe; Morris, James; Brennessel, William W; Jones, William D

2013-10-30

Tp'Rh(PMe3)(CH3)H was synthesized as a precursor to produce the coordinatively unsaturated fragment [Tp'Rh(PMe3)], which reacts with benzene, mesitylene, 3,3-dimethyl-1-butene, 2-methoxy-2-methylpropane, 2-butyne, acetone, pentane, cyclopentane, trifluoroethane, fluoromethane, dimethyl ether, and difluoromethane at ambient temperature to give only one product in almost quantitative yield in each case. All of the complexes Tp'Rh(PMe3)(R)H were characterized by NMR spectroscopy, and their halogenated derivatives were fully characterized by NMR spectroscopy, elemental analysis, and X-ray crystallography. The active species [Tp'Rh(PMe3)] was also able to activate the alkynyl C-H bond of terminal alkynes to give activation products of the type Tp'Rh(PMe3)(C≡CR)H (R = t-Bu, SiMe3, hexyl, CF3, Ph, p-MeOC6H4, and p-CF3C6H4). The measured relative rhodium-carbon bond strengths display two linear correlations with the corresponding carbon-hydrogen bond strengths, giving a slope of 1.54 for α-unsubstituted hydrocarbons and a slope of 1.71 for substrates with α-substitution. Similar trends of energy correlations were established by DFT calculated metal-carbon bond strengths for the same groups of substrates.

Pectin methyl esterase inhibits intrusive and symplastic cell growth in developing wood cells of Populus.

PubMed

Siedlecka, Anna; Wiklund, Susanne; Péronne, Marie-Amélie; Micheli, Fabienne; Lesniewska, Joanna; Sethson, Ingmar; Edlund, Ulf; Richard, Luc; Sundberg, Björn; Mellerowicz, Ewa J

2008-02-01

Wood cells, unlike most other cells in plants, grow by a unique combination of intrusive and symplastic growth. Fibers grow in diameter by diffuse symplastic growth, but they elongate solely by intrusive apical growth penetrating the pectin-rich middle lamella that cements neighboring cells together. In contrast, vessel elements grow in diameter by a combination of intrusive and symplastic growth. We demonstrate that an abundant pectin methyl esterase (PME; EC 3.1.1.11) from wood-forming tissues of hybrid aspen (Populus tremula x tremuloides) acts as a negative regulator of both symplastic and intrusive growth of developing wood cells. When PttPME1 expression was up- and down-regulated in transgenic aspen trees, the PME activity in wood-forming tissues was correspondingly altered. PME removes methyl ester groups from homogalacturonan (HG) and transgenic trees had modified HG methylesterification patterns, as demonstrated by two-dimensional nuclear magnetic resonance and immunostaining using PAM1 and LM7 antibodies. In situ distributions of PAM1 and LM7 epitopes revealed changes in pectin methylesterification in transgenic trees that were specifically localized in expanding wood cells. The results show that en block deesterification of HG by PttPME1 inhibits both symplastic growth and intrusive growth. PttPME1 is therefore involved in mechanisms determining fiber width and length in the wood of aspen trees.

School-Aged Outcomes following Prenatal Methamphetamine Exposure: 7.5 Year Follow-Up From The Infant Development, Environment, and Lifestyle (IDEAL) Study

PubMed Central

Eze, Nwando; Smith, Lynne M; LaGasse, Linda L; Derauf, Chris; Newman, Elana; Arria, Amelia; Huestis, Marilyn A.; Della Grotta, Sheri A; Dansereau, Lynne M; Neal, Charles; Lester, Barry M

2016-01-01

Objective To assess the relationship between prenatal methamphetamine exposure (PME) and behavior problems at age 7.5 years, and the extent to which early adversity mediated this relationship. Study design The multicenter, longitudinal IDEAL study enrolled 412 mother-infant pairs at 4 sites. Methamphetamine-exposed participants (n= 204) were identified by self-report and/or gas chromatography/mass spectrometry confirmation of amphetamine and metabolites in infant meconium. Matched participants (n = 208) denied methamphetamine use and had a negative meconium screen. At the 7.5 year follow-up, 290 children with complete Child Behavior Checklist (CBCL) data and an early adversity index score were available for analysis (n=146 exposed). Results PME was significantly associated with an increased early adversity index score (P<0.001) and with increased externalizing, rule-breaking behavior, and aggressive behavior (P<0.05). Early adversity was also associated with higher externalizing behavior scores. Early adversity significantly mediated the relationship between PME and behavioral problems. After adjusting the mediation model for sex, prenatal tobacco, alcohol, and marijuana exposures, and study site, the association of PME with early adversity remained significant. Conclusion Though PME is associated with behavioral problems, early adversity may be a strong determinant of behavioral outcome for children exposed to methamphetamine in utero. Early adversity significantly mediated the relationship between PME and behavioral problems. PMID:26781836

Pomegranate Fruit as a Rich Source of Biologically Active Compounds

PubMed Central

Sreekumar, Sreeja; Sithul, Hima; Muraleedharan, Parvathy; Azeez, Juberiya Mohammed; Sreeharshan, Sreeja

2014-01-01

Pomegranate is a widely used plant having medicinal properties. In this review, we have mainly focused on the already published data from our laboratory pertaining to the effect of methanol extract of pericarp of pomegranate (PME) and have compared it with other relevant literatures on Punica. Earlier, we had shown its antiproliferative effect using human breast (MCF-7, MDA MB-231), and endometrial (HEC-1A), cervical (SiHa, HeLa), and ovarian (SKOV3) cancer cell lines, and normal breast fibroblasts (MCF-10A) at concentration of 20–320 μg/mL. The expressions of selected estrogen responsive genes (PR, pS2, and C-Myc) were downregulated by PME. Unlike estradiol, PME did not increase the uterine weight and proliferation in bilaterally ovariectomized Swiss-Albino mice models and its cardioprotective effects were comparable to that of 17β-estradiol. We had further assessed the protective role of PME on skeletal system, using MC3T3-E1 cells. The results indicated that PME (80 μg/mL) significantly increased ALP (Alkaline Phosphatase) activity, supporting its suggested role in modulating osteoblastic cell differentiation. The antiosteoporotic potential of PME was also evaluated in ovariectomized (OVX) rodent model. The results from our studies and from various other studies support the fact that pomegranate fruit is indeed a source of biologically active compounds. PMID:24818149

Effects of Prenatal Tobacco, Alcohol and Marijuana Exposure on Processing Speed, Visual-Motor Coordination, and Interhemispheric Transfer

PubMed Central

Willford, Jennifer A.; Chandler, Lynette S.; Goldschmidt, Lidush; Day, Nancy L.

2010-01-01

Deficits in motor control are often reported in children with prenatal alcohol exposure (PAE). Less is known about the effects of prenatal tobacco exposure (PTE) and prenatal marijuana exposure (PME) on motor coordination, and previous studies have not considered whether PTE, PAE, and PME interact to affect motor control. This study investigated the effects of PTE, PAE, and PME as well as current drug use on speed of processing, visual-motor coordination, and interhemispheric transfer in 16-year-old adolescents. Data were collected as part of the Maternal Health Practices and Child Development Project. Adolescents (age 16, n=320) participating in a longitudinal study of the effects of prenatal substance exposure on developmental outcomes were evaluated in this study. The computerized Bimanual Coordination Test (BCT) was used to assess each domain of function. Other important variables, such as demographics, home environment, and psychological characteristics of the mother and adolescent were also considered in the analyses. There were significant and independent effects of PTE, PAE, and PME on processing speed and interhemispheric transfer of information. PTEand PME were associated with deficits in visual motor coordination. There were no interactions between PAE, PTE, and PME. Current tobacco use predicted deficits in speed of processing. Current alcohol and marijuana use by the offspring were not associated with any measures of performance on the BCT. PMID:20600845

School-Aged Outcomes following Prenatal Methamphetamine Exposure: 7.5-Year Follow-Up from the Infant Development, Environment, and Lifestyle Study.

PubMed

Eze, Nwando; Smith, Lynne M; LaGasse, Linda L; Derauf, Chris; Newman, Elana; Arria, Amelia; Huestis, Marilyn A; Della Grotta, Sheri A; Dansereau, Lynne M; Neal, Charles; Lester, Barry M

2016-03-01

To assess the relationship between prenatal methamphetamine exposure (PME) and behavior problems at age 7.5 years and the extent to which early adversity mediated this relationship. The multicenter, longitudinal Infant Development, Environment, and Lifestyle study enrolled 412 mother-infant pairs at 4 sites. Methamphetamine-exposed participants (n = 204) were identified by self-report and/or gas chromatography/mass spectrometry confirmation of amphetamine and metabolites in infant meconium. Matched participants (n = 208) denied methamphetamine use and had a negative meconium screen. At the 7.5-year follow-up, 290 children with complete Child Behavior Checklist data and an early adversity index score were available for analysis (n = 146 exposed). PME was significantly associated with an increased early adversity index score (P < .001) and with increased externalizing, rule-breaking behavior, and aggressive behavior (P < .05). Early adversity was also associated with higher externalizing behavior scores. Early adversity significantly mediated the relationship between PME and behavioral problems. After adjusting the mediation model for sex, prenatal tobacco, alcohol, and marijuana exposures, and study site, the association of PME with early adversity remained significant. Though PME is associated with behavioral problems, early adversity may be a strong determinant of behavioral outcome for children exposed to methamphetamine in utero. Early adversity significantly mediated the relationship between PME and behavioral problems. Copyright © 2016 Elsevier Inc. All rights reserved.

Cracking Problems and Mechanical Characteristics of PME and BME Ceramic Capacitors

NASA Technical Reports Server (NTRS)

Teverovsky, Alexander

2018-01-01

Most failures in MLCCs are caused by cracking that create shorts between opposite electrodes of the parts. A use of manual soldering makes this problem especially serious for space industry. Experience shows that different lots of ceramic capacitors might have different susceptibility to cracking under manual soldering conditions. This simulates a search of techniques that would allow revealing capacitors that are most robust to soldering-induced stresses. Currently, base metal electrode (BME) capacitors are introduced to high-reliability applications as a replacement of precious metal electrode (PME) parts. Understanding the difference in the susceptibility to cracking between PME and BME capacitors would facilitate this process. This presentation gives a review of mechanical characteristics measured in-situ on MLCCs that includes flexural strength, Vickers hardness, indentation fracture toughness, and the board flex testing and compare characteristics of BME and PME capacitors. A history case related to cracking in PME capacitors that caused flight system malfunctions and mechanisms of failure are considered. Possible qualification tests that would allow evaluation of the resistance of MLCCs to manual soldering are suggested and perspectives related to introduction of BME capacitors discussed.

Panola Mountain Ehrlichia in Amblyomma maculatum From the United States and Amblyomma variegatum (Acari: Ixodidae) From the Caribbean and Africa.

PubMed

Loftis, Amanda D; Kelly, Patrick J; Paddock, Christopher D; Blount, Keith; Johnson, Jason W; Gleim, Elizabeth R; Yabsley, Michael J; Levin, Michael L; Beati, Lorenza

2016-05-01

Panola Mountain Ehrlichia (PME) has been suggested as an emerging pathogen of humans and dogs. Domestic goats and white-tailed deer (Odocoileus virginianus) are also susceptible and likely serve as reservoirs. Experimentally, both the lone star tick (Amblyomma americanum (L.)) and the Gulf Coast tick (Amblyomma maculatum Koch) can transmit PME among deer and goats. In the current study, we detected PME in adult wild-caught A. maculatum from the United States and Amblyomma variegatum (F.) from the Caribbean and Africa. This significantly expands the range, potential tick vectors, and risk for exposure to PME. © The Authors 2016. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Pectin Methylesterase Genes Influence Solid Wood Properties of Eucalyptus pilularis1[C][W][OA

PubMed Central

Sexton, Timothy R.; Henry, Robert J.; Harwood, Chris E.; Thomas, Dane S.; McManus, Luke J.; Raymond, Carolyn; Henson, Michael; Shepherd, Mervyn

2012-01-01

This association study of Eucalyptus pilularis populations provides empirical evidence for the role of Pectin Methylesterase (PME) in influencing solid wood characteristics of Eucalyptus. PME6 was primarily associated with the shrinkage and collapse of drying timber, which are phenotypic traits consistent with the role of pectin as a hydrophilic polysaccharide. PME7 was primarily associated with cellulose and pulp yield traits and had an inverse correlation with lignin content. Selection of specific alleles in these genes may be important for improving trees as sources of high-quality wood products. A heterozygote advantage was postulated for the PME7 loci and, in combination with haplotype blocks, may explain the absence of a homozygous class at all single-nucleotide polymorphisms investigated in this gene. PMID:22052017

Hydrogenation of Carbon Dioxide Catalyzed by Ruthenium Trimethylphosphine Complexes: A Mechanistic Investigation using High-Pressure NMR Spectroscopy

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

Getty, April D.; Tai, Chih-Cheng; Linehan, John C.

2009-08-26

The previously reported complex, cis-(PMe3)4RuCl(OAc) (1) acts as a catalyst for CO2 hydrogenation into formic acid in the presence of a base and an alcohol co-catalyst. NMR spectroscopy has revealed that 1 exists in solution in equilibrium with fac-(PMe3)3RuCl(h2-OAc) (2), [(PMe3)4Ru(h2-OAc)]Cl (3a), and free PMe3. Complex 2 has been isolated and characterized by elemental analysis, NMR spectroscopy, and X-ray crystallography. 2 has been tested as a CO2 hydrogenation catalyst, however, it performed poorly under the conditions of catalysis used for 1. Complex 3a can be prepared by adding certain alcohols, such as MeOH, EtOH, or o-C6H5OH, to a solution ofmore » 1 in CDCl3. The chloride ion of 3a has been exchanged for the non-coordinating anions BPh4 or B(ArF )4 (B(ArF)4 = tetrakis(3,5-bis(trifluoromethyl)phenyl)borate) to produce [(PMe3)4Ru(h2-OAc)]BPh4 (3b) and [(PMe3)4Ru(h2-OAc)]B(ArF)4 (3c). Both of these complexes have been isolated and characterized by elemental analysis, NMR spectroscopy, and in the case of 3b, X-ray crystallography. Complexes 3b and 3c perform just as well as 1 for CO2 hydrogenation to formic acid in the presence of an alcohol co-catalyst; however, 3b,c perform equally well without the added alcohol. High-pressure NMR has been used to investigate the mechanism of CO2 hydrogenation via 3a,b in the presence of base. Two of the intermediates involved have been identified as cis-(PMe3)4RuH2 (5) and cis-(PMe3)4Ru(H)O2CH (6), and the role of the base includes not only trapping of the formic acid product, but also initiation of the catalysis by aiding the conversion of 3b,c to 5.« less

Humidity Testing of PME and BME Ceramic Capacitors with Cracks

NASA Technical Reports Server (NTRS)

Teverovsky, Alexander A.; Herzberger, Jaemi

2014-01-01

Cracks in ceramic capacitors are one of the major causes of failures during operation of electronic systems. Humidity testing has been successfully used for many years to verify the absence of cracks and assure quality of military grade capacitors. Traditionally, only precious metal electrode (PME) capacitors were used in high reliability applications and the existing requirements for humidity testing were developed for this type of parts. With the advance of base metal electrode (BME) capacitors, there is a need for assessment of the applicability of the existing techniques for the new technology capacitors. In this work, variety of different PME and BME capacitors with introduced cracks were tested in humid environments at different voltages and temperatures. Analysis of the test results indicates differences in the behavior and failure mechanisms for BME and PME capacitors and the need for different testing conditions.

The pectinases from Sphenophorus levis: Potential for biotechnological applications.

PubMed

Habrylo, Olivier; Evangelista, Danilo Elton; Castilho, Priscila Vasques; Pelloux, Jérôme; Henrique-Silva, Flávio

2018-06-01

Pectinases represent about one fifth of the enzyme worldwide market due their wide range of biotechnological applications. Current commercial pectinases are exclusively obtained from microbial sources, but here we report a pectin methylesterase (Sl-PME) and an endo-polygalacturonase (Sl-EPG) bioprospected from the sugarcane weevil, Sphenophorus levis, which revealed good potential for industrial applications. Sl-PME and Sl-EPG were overexpressed in Pichia pastoris, purified and enzymatically characterized. Sl-EPG presents optimal activity at pH 4-5 and 50 °C, showing that it can be used for juice extraction and clarification. On the other hand, Sl-PME presents optimal activity at pH 6-8 and 40 °C, and thus, suitable for both acidic and alkaline processing, such as coffee and tea fermentation. Sl-EPG shows V max  = 3.23 mM/min, K M  = 2.4 g/L and k cat  = 418.6 s -1 . While Sl-PME shows V max  = 0.14 mM/min, K M  = 4.1 g/L and k cat  = 1.7 s -1 . A PG inhibitor (PGIP2) weakly interfered in the Sl-EPG activity and Sl-PME was not affected by a usual PME inhibitor. Moreover, these enzymes manifested synergistic action towards methylesterified pectin. Here, we propose these enzymes as novel alternative tools for the current commercial pectinases. Copyright © 2018 Elsevier B.V. All rights reserved.

Investigation of the Hepatoprotective Effect of Prunus mume Sieb. et Zucc Extract in a Mouse Model of Alcoholic Liver Injury Through High-Resolution Metabolomics.

PubMed

Khan, Adnan; Pan, Jeong Hoon; Cho, Seongha; Lee, Sojung; Kim, Young Jun; Park, Youngja H

2017-08-01

This study aimed to identify the changes in the metabolomics profile of liver damage caused by alcohol consumption and verify the beneficial effect of Prunus mume Sieb. et Zucc extract (PME) in protection of alcohol-induced injury by attenuating the level of identified metabolites. Mice were treated with PME and saline or untreated once daily for 5 days, followed by alcohol injection. The plasma samples were analyzed using liquid chromatography-mass spectrometry-based high-resolution metabolomics followed by a multivariate statistical analysis using MetaboAnalyst 3.0 to obtain significantly expressed metabolites, using a false discovery rate threshold of q = 0.05. Metabolites were annotated using Metlin database and mapped through Kyoto Encyclopedia of Genes and Genomes (KEGG). Among 4999 total features, 101 features were significant among alcohol- and PME-treated mice groups. All the samples cluster showed a clear separation in the heat map, and the scores plot of orthogonal partial least squares-discriminant analysis (OPLS-DA) model discriminated the three groups. Phosphatidylcholine, Saikosaponin BK1, Ganoderiol I, and N-2-[4-(3,3-dimethylallyloxy) phenyl] ethylcinnamide were among the significant compounds with a low intensity in alcohol group compared to PME group, suggesting that these compounds have a relation in the development of PME's protective effect. The study confirms the hepatoprotective, antioxidant, and anti-inflammatory effects of PME against alcohol-induced liver steatosis, inflammation, and apoptosis.

Constitutive expression, purification and characterisation of pectin methylesterase from Aspergillus niger in Pichia pastoris for potential application in the fruit juice industry.

PubMed

Jiang, Xiuping; Chen, Peng; Yin, Maolu; Yang, Qing

2013-01-01

Pectin methylesterase (PME) catalyses the hydrolysis of the methyl ester of pectin, yielding free carboxyl groups and methanol. PME is widely used in the food, cosmetic and pharmaceutical industries. PME from Aspergillus niger was constitutively expressed to a high level in the yeast Pichia pastoris. The recombinant PME was purified by a combination of ammonium sulfate fractionation and ion exchange chromatography, giving an overall yield of 28.0%. It appeared as a single band in sodium dodecyl sulfate polyacrylamide gel electrophoresis, with a molecular mass of about 45 kDa. Optimal activity of the enzyme occurred at a temperature of 50 °C and a pH of 4.7. The K(m), V(max) and k(cat) values of the enzyme with respect to pectin were 8.6 mmol L⁻¹ [Formula: See Text], 1.376 mmol min⁻¹ mg⁻¹ and 8.26 × 10² s⁻¹ respectively. Cations such as K⁺, Mg²⁺, Ni²⁺, Mn²⁺ and Co²⁺ slightly inhibited its activity, whereas Na⁺ had no effect. PME from A. niger was constitutively expressed to a high level in P. pastoris without methanol induction. The recombinant PME was purified and characterised and shown to be a good candidate for potential application in the fruit juice industry. Copyright © 2012 Society of Chemical Industry.

Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions.

PubMed

Fischer, Nina M; van Maaren, Paul J; Ditz, Jonas C; Yildirim, Ahmet; van der Spoel, David

2015-07-14

In order to increase the accuracy of classical computer simulations, existing methodologies may need to be adapted. Hitherto, most force fields employ a truncated potential function to model van der Waals interactions, sometimes augmented with an analytical correction. Although such corrections are accurate for homogeneous systems with a long cutoff, they should not be used in inherently inhomogeneous systems such as biomolecular and interface systems. For such cases, a variant of the particle mesh Ewald algorithm (Lennard-Jones PME) was already proposed 20 years ago (Essmann et al. J. Chem. Phys. 1995, 103, 8577-8593), but it was implemented only recently (Wennberg et al. J. Chem. Theory Comput. 2013, 9, 3527-3537) in a major simulation code (GROMACS). The availability of this method allows surface tensions of liquids as well as bulk properties to be established, such as density and enthalpy of vaporization, without approximations due to truncation. Here, we report on simulations of ≈150 liquids (taken from a force field benchmark: Caleman et al. J. Chem. Theory Comput. 2012, 8, 61-74) using three different force fields and compare simulations with and without explicit long-range van der Waals interactions. We find that the density and enthalpy of vaporization increase for most liquids using the generalized Amber force field (GAFF, Wang et al. J. Comput. Chem. 2004, 25, 1157-1174) and the Charmm generalized force field (CGenFF, Vanommeslaeghe et al. J. Comput. Chem. 2010, 31, 671-690) but less so for OPLS/AA (Jorgensen and Tirado-Rives, Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6665-6670), which was parametrized with an analytical correction to the van der Waals potential. The surface tension increases by ≈10(-2) N/m for all force fields. These results suggest that van der Waals attractions in force fields are too strong, in particular for the GAFF and CGenFF. In addition to the simulation results, we introduce a new version of a web server, http://virtualchemistry.org, aimed at facilitating sharing and reuse of input files for molecular simulations.

Application of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization

PubMed Central

Wang, Junmei; Tingjun, Hou

2011-01-01

Molecular mechanical force field (FF) methods are useful in studying condensed phase properties. They are complementary to experiment and can often go beyond experiment in atomic details. Even a FF is specific for studying structures, dynamics and functions of biomolecules, it is still important for the FF to accurately reproduce the experimental liquid properties of small molecules that represent the chemical moieties of biomolecules. Otherwise, the force field may not describe the structures and energies of macromolecules in aqueous solutions properly. In this work, we have carried out a systematic study to evaluate the General AMBER Force Field (GAFF) in studying densities and heats of vaporization for a large set of organic molecules that covers the most common chemical functional groups. The latest techniques, such as the particle mesh Ewald (PME) for calculating electrostatic energies, and Langevin dynamics for scaling temperatures, have been applied in the molecular dynamics (MD) simulations. For density, the average percent error (APE) of 71 organic compounds is 4.43% when compared to the experimental values. More encouragingly, the APE drops to 3.43% after the exclusion of two outliers and four other compounds for which the experimental densities have been measured with pressures higher than 1.0 atm. For heat of vaporization, several protocols have been investigated and the best one, P4/ntt0, achieves an average unsigned error (AUE) and a root-mean-square error (RMSE) of 0.93 and 1.20 kcal/mol, respectively. How to reduce the prediction errors through proper van der Waals (vdW) parameterization has been discussed. An encouraging finding in vdW parameterization is that both densities and heats of vaporization approach their “ideal” values in a synchronous fashion when vdW parameters are tuned. The following hydration free energy calculation using thermodynamic integration further justifies the vdW refinement. We conclude that simple vdW parameterization can significantly reduce the prediction errors. We believe that GAFF can greatly improve its performance in predicting liquid properties of organic molecules after a systematic vdW parameterization, which will be reported in a separate paper. PMID:21857814

Physical Characteristics of the Leaves and Latex of Papaya Plants Infected with the Papaya meleira Virus

PubMed Central

Magaña-Álvarez, Anuar; Vencioneck Dutra, Jean Carlos; Carneiro, Tarcio; Pérez-Brito, Daisy; Tapia-Tussell, Raúl; Ventura, Jose Aires; Higuera-Ciapara, Inocencio; Fernandes, Patricia Machado Bueno; Fernandes, Antonio Alberto Ribeiro

2016-01-01

Sticky disease, which is caused by Papaya meleira virus (PMeV), is a significant papaya disease in Brazil and Mexico, where it has caused severe economic losses, and it seems to have spread to Central and South America. Studies assessing the pathogen-host interaction at the nano-histological level are needed to better understand the mechanisms that underlie natural resistance. In this study, the topography and mechanical properties of the leaf midribs and latex of healthy and PMeV-infected papaya plants were observed by atomic force microscopy and scanning electron microscopy. Healthy plants displayed a smooth surface with practically no roughness of the leaf midribs and the latex and a higher adhesion force than infected plants. PMeV promotes changes in the leaf midribs and latex, making them more fragile and susceptible to breakage. These changes, which are associated with increased water uptake and internal pressure in laticifers, causes cell disruption that leads to spontaneous exudation of the latex and facilitates the spread of PMeV to other laticifers. These results provide new insights into the papaya-PMeV interaction that could be helpful for controlling papaya sticky disease. PMID:27092495

Physical Characteristics of the Leaves and Latex of Papaya Plants Infected with the Papaya meleira Virus.

PubMed

Magaña-Álvarez, Anuar; Vencioneck Dutra, Jean Carlos; Carneiro, Tarcio; Pérez-Brito, Daisy; Tapia-Tussell, Raúl; Ventura, Jose Aires; Higuera-Ciapara, Inocencio; Fernandes, Patricia Machado Bueno; Fernandes, Antonio Alberto Ribeiro

2016-04-15

Sticky disease, which is caused by Papaya meleira virus (PMeV), is a significant papaya disease in Brazil and Mexico, where it has caused severe economic losses, and it seems to have spread to Central and South America. Studies assessing the pathogen-host interaction at the nano-histological level are needed to better understand the mechanisms that underlie natural resistance. In this study, the topography and mechanical properties of the leaf midribs and latex of healthy and PMeV-infected papaya plants were observed by atomic force microscopy and scanning electron microscopy. Healthy plants displayed a smooth surface with practically no roughness of the leaf midribs and the latex and a higher adhesion force than infected plants. PMeV promotes changes in the leaf midribs and latex, making them more fragile and susceptible to breakage. These changes, which are associated with increased water uptake and internal pressure in laticifers, causes cell disruption that leads to spontaneous exudation of the latex and facilitates the spread of PMeV to other laticifers. These results provide new insights into the papaya-PMeV interaction that could be helpful for controlling papaya sticky disease.

Extraction of green labeled pectins and pectic oligosaccharides from plant byproducts.

PubMed

Zykwinska, Agata; Boiffard, Marie-Hélène; Kontkanen, Hanna; Buchert, Johanna; Thibault, Jean-François; Bonnin, Estelle

2008-10-08

Green labeled pectins were extracted by an environmentally friendly way using proteases and cellulases being able to act on proteins and cellulose present in cell walls. Pectins were isolated from different plant byproducts, i.e., chicory roots, citrus peel, cauliflower florets and leaves, endive, and sugar beet pulps. Enzymatic extraction was performed at 50 degrees C for 4 h, in order to fulfill the conditions required for microbiological safety of extracted products. High methoxy (HM) pectins of high molar mass were extracted with three different enzyme mixtures. These pectins were subsequently demethylated with two pectin methyl esterases (PMEs), either the fungal PME from Aspergillus aculeatus or the orange PME. It was further demonstrated that high molar mass low methoxy (LM) pectins could also be extracted directly from cell walls by adding the fungal PME to the mixture of protease and cellulase. Moreover, health benefit pectic oligosaccharides, the so-called modified hairy regions, were obtained after enzymatic treatment of the residue recovered after pectin extraction. The enzymatic method demonstrates that it is possible to convert vegetable byproducts into high-added value compounds, such as pectins and pectic oligosaccharides, and thus considerably reduce the amount of these residues generated by food industries.

AUTOMATIC GENERATION OF FFT FOR TRANSLATIONS OF MULTIPOLE EXPANSIONS IN SPHERICAL HARMONICS

PubMed Central

Mirkovic, Dragan; Pettitt, B. Montgomery; Johnsson, S. Lennart

2009-01-01

The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines. PMID:19763233

Effects of body composition, pre- and postpartum energy intake and stage of production of energy utilization by beef cows.

PubMed

Houghton, P L; Lemenager, R P; Hendrix, K S; Moss, G E; Stewart, T S

1990-05-01

Mature Charolais x Angus cows (n = 128) were adjusted to a body condition score (BCS) of 3 (1 = very thin, 3 = moderate, 5 = very fat) between 130 and 190 d of gestation. When cows averaged 190 d of gestation, they were assigned randomly to a maintenance energy diet (ME) or to a diet very low in energy (LE). Cows were allotted within these prepartum (PRP) diets to a high-energy (HE) or LE diet at parturition. At 30 d postpartum (PP), cows were allotted to four treatments: a) slaughter at 0 (n = 32) or b) 48 h after calf removal (n = 32), c) cows whose calves were early weaned at 30 d PP (n = 32) or d) normally weaned at 205 d PP (n = 32). Low energy PRP intake reduced (P less than .01) BCS, cow weight, total empty body lipid (TEBL), body energy (BE) and daily predicted maintenance energy (PME)/W.75 by parturition. Pre- and postpartum energy intake combined to affect (P less than .10) these same factors in a similar manner at 30 d PP. From 30 to 60 d PP, early weaning reduced (P less than .05) PME/W.75. Cow BCS at 190 d of gestation had little effect (P greater than .10) on PME/W.75 or PME/Mcal of BE. Body condition score at parturition, however, affected (P less than .05) delta BCS, delta BE and PME/Mcal of BE by 30 and 60 d PP, with thinner cows losing less condition and requiring more PME/Mcal of BE. Cow BCS had a similar effect from 30 to 60 d PP. Total daily PME was greater for the fat cows during both the PRP and PP periods. Body composition, PRP and PP energy intake and early weaning affect energy requirements and energetic efficiency of beef cows.

Transcriptome analysis provides insights into the delayed sticky disease symptoms in Carica papaya.

PubMed

Madroñero, Johana; Rodrigues, Silas P; Antunes, Tathiana F S; Abreu, Paolla M V; Ventura, José A; Fernandes, A Alberto R; Fernandes, Patricia Machado Bueno

2018-03-21

Global gene expression analysis indicates host stress responses, mainly those mediated by SA, associated to the tolerance to sticky disease symptoms at pre-flowering stage in Carica papaya. Carica papaya plants develop the papaya sticky disease (PSD) as a result of the combined infection of papaya meleira virus (PMeV) and papaya meleira virus 2 (PMeV2), or PMeV complex. PSD symptoms appear only after C. papaya flowers. To understand the mechanisms involved in this phenomenon, the global gene expression patterns of PMeV complex-infected C. papaya at pre-and post-flowering stages were assessed by RNA-Seq. The result was 633 and 88 differentially expressed genes at pre- and post-flowering stages, respectively. At pre-flowering stage, genes related to stress and transport were up-regulated while metabolism-related genes were down-regulated. It was observed that induction of several salicylic acid (SA)-activated genes, including PR1, PR2, PR5, WRKY transcription factors, ROS and callose genes, suggesting SA signaling involvement in the delayed symptoms. In fact, pre-flowering C. papaya treated with exogenous SA showed a tendency to decrease the PMeV and PMeV2 loads when compared to control plants. However, pre-flowering C. papaya also accumulated transcripts encoding a NPR1-inhibitor (NPR1-I/NIM1-I) candidate, genes coding for UDP-glucosyltransferases (UGTs) and several genes involved with ethylene pathway, known to be negative regulators of SA signaling. At post-flowering, when PSD symptoms appeared, the down-regulation of PR-1 encoding gene and the induction of BSMT1 and JA metabolism-related genes were observed. Hence, SA signaling likely operates at the pre-flowering stage of PMeV complex-infected C. papaya inhibiting the development of PSD symptoms, but the induction of its negative regulators prevents the full-scale and long-lasting tolerance.

Pectin methyl esterase and natural microflora of fresh mixed orange and carrot juice treated with pulsed electric fields.

PubMed

Rodrigo, D; Barbosa-Cánovas, G V; Martínez, A; Rodrigo, M

2003-12-01

The effects of pulsed electric fields (PEFs) on pectin methyl esterase (PME), molds and yeast, and total flora in fresh (nonpasteurized) mixed orange and carrot juice were studied. The PEF effect was more extensive when juices with high levels of initial PME activity were subjected to treatment and when PEF treatment (at 25 kV/cm for 340 micros) was combined with a moderate temperature (63 degrees C), with the maximum level of PME inactivation being 81.4%. These conditions produced 3.7 decimal reductions in molds and yeast and 2.4 decimal reductions in total flora. Experimental inactivation data for PME, molds and yeast, and total flora were fitted to Bigelow, Hülsheger, and Weibull inactivation models by nonlinear regression. The best fit (lowest mean square error) was obtained with the Weibull model.

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

Abugideiri, F.; Kelland, M.A.; Poli, R.

Cp*MoH[sub 5](PMe[sub 3]) has been prepared from Cp*MoCl[sub 2](PMe[sub 3]) and LiAlH[sub 4]. The compound is analogous to the previously reported Cp*WH[sub 5](PMe[sub 3]) and CpWH[sub 5](PMe[sub 3]) (Green, M.L.H.; Parkin, G.J. Chem. Soc., Chem. Commun. 1984, 1467. Schrock, R. R.; et al. Organometallics 1986, 5, 1681) for which structural assignments were not made. A single sharp [sup 1]H-NMR resonance is observed for the five hydrides down to 183 K, consistent with either a static symmetric structure or a highly fluxional structure, either classical or nonclassical. The measured minimum longtudinal relaxation time, T[sub 1], is quite long (780 ms atmore » 400 MHz and 230 K) and consistent with a classical structure based on the pentagonal bipyramid which gives rise to a substantially anisotropic moment of inertia. 14 refs., 1 tab.« less

Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.

PubMed

Dos Santos, Alexandre P; Girotto, Matheus; Levin, Yan

2017-11-14

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.

Textural properties of gelling system of low-methoxy pectins produced by demethoxylating reaction of pectin methyl esterase.

PubMed

Kim, Y; Yoo, Y-H; Kim, K-O; Park, J-B; Yoo, S-H

2008-06-01

After deesterification of commercial pectins with a pectin methyl esterase (PME), their gelling properties were characterized using instrumental texture analysis. The final degree of esterification (DE) of the high- and low-methoxy pectins reached approximately 6% after the PME treatment, while deesterification of low-methoxy amidated pectin stopped at 18% DE. Furthermore, DE of high-methoxy pectin was tailored to be 40%, which is equivalent to the DE of commercial low-methoxy pectin. As a result, significant changes in molecular weight (Mw) distribution were observed in the PME-treated pectins. The texture profile analysis showed that PME modification drastically increased hardness, gumminess, and chewiness, while decreasing cohesiveness and adhesiveness of the pectin gels (P < 0.05). The pectin gel with relatively high peak molecular weight (Mp, 3.5 x 10(5)) and low DE (6), which was produced from high-methoxy pectin, exhibited the greatest hardness, gumminess, chewiness, and resilience. The hardness of low-methoxy amidated pectin increased over 300% after PME deesterification, suggesting that the effects of amide substitution could be reinforced when DE is even lower. The partial least square regression analysis indicated that the Mw and DE of the pectin molecule are the most crucial factors for hardness, chewiness, gumminess, and resilience of gel matrix.

Pectin methylesterase activity in vivo differs from activity in vitro and enhances polygalacturonase-mediated pectin degradation in tabasco pepper.

PubMed

Arancibia, Ramón A; Motsenbocker, Carl E

2006-03-01

Polygalacturonase (PG) and pectin methylesterase (PME) activities were analyzed in ripening fruits of two tabasco pepper (Capsicum frutescens) lines that differ in the extent of pectin degradation (depolymerization and dissolution). Ripe 'Easy Pick' fruit is characterized by pectin ultra-degradation and easy fruit detachment from the calyx (deciduous trait), while pectin depolymerization and dissolution in ripe 'Hard Pick' fruit is limited. PG activity in protein extracts increased similarly in both lines during fruit ripening. PME activity in vivo assessed by methanol production, however, was detected only in fruit of the 'Easy Pick' line and was associated with decreased pectin methyl-esterification. In contrast, methanol production in vivo was not detected in fruits of the 'Hard Pick' line and the degree of pectin esterification remained the same throughout ripening. Consequently, a ripening specific PME that is active in vivo appears to enhance PG-mediated pectin ultra-degradation resulting in cell wall dissolution and the deciduous fruit trait. PME activity in vitro, however, was detected in protein extracts from both lines at all ripening stages. This indicates that some PME isozymes are apparently inactive in vivo, particularly in green fruit and throughout ripening in the 'Hard Pick' line, limiting PG-mediated pectin depolymerization which results in moderately difficult fruit separation from the calyx.

New prodrugs of two pyrimidine acyclic nucleoside phosphonates: Synthesis and antiviral activity.

PubMed

Krečmerová, Marcela; Dračínský, Martin; Snoeck, Robert; Balzarini, Jan; Pomeisl, Karel; Andrei, Graciela

2017-09-01

New 2,4-diamino-6-[2-(phosphonomethoxy)ethoxy]pyrimidine (PMEO-DAPy) and 1-[2-(phosphonomethoxy)ethyl]-5-azacytosine (PME-5-azaC) prodrugs were prepared with a pro-moiety consisting of carbonyloxymethyl esters (POM, POC), alkoxyalkyl esters, amino acid phosphoramidates and/or tyrosine. The activity of the prodrugs was evaluated in vitro against different virus families. None of the synthesized prodrugs demonstrated activity against RNA viruses but some of them proved active against herpesviruses [including herpes simplex virus (HSV), varicella-zoster virus (VZV), and human cytomegalovirus (HCMV)]. The bis(POC) and the bis(amino acid) phosphoramidate prodrugs of PMEO-DAPy inhibited herpesvirus replication at lower doses than the parent compound although the selectivity against HSV and VZV was only slightly improved compared to PMEO-DAPy. The mono-octadecyl ester of PME-5-azaC emerged as the most potent and selective PME-5-azaC prodrug against HSV, VZV and HCMV with EC 50 's of 0.15-1.12µM while PME-5-azaC only had marginal anti-herpesvirus activity. Although the bis(hexadecylamido-l-tyrosyl) and the bis(POM) esters of PME-5-azaC were also very potent anti-herpesvirus drugs, these were less selective than the mono-octadecyl ester prodrug. Copyright © 2017 Elsevier Ltd. All rights reserved.

Reversible capture of small molecules on bimetallaborane clusters: synthesis, structural characterization, and photophysical aspects.

PubMed

Bould, Jonathan; Baše, Tomáš; Londesborough, Michael G S; Oro, Luis A; Macías, Ramón; Kennedy, John D; Kubát, Pavel; Fuciman, Marcel; Polívka, Tomáš; Lang, Kamil

2011-08-15

Metallaborane compounds containing two adjacent metal atoms, [(PMe(2)Ph)(4)MM'B(10)H(10)] (where MM' = Pt(2), 1; PtPd, 7; Pd(2), 8), have been synthesized, and their propensity to sequester O(2), CO, and SO(2) and to then release them under pulsed and continuous irradiation are described. Only [(PMe(2)Ph)(4)Pt(2)B(10)H(10)], 1, undergoes reversible binding of O(2) to form [(PMe(2)Ph)(4)(O(2))Pt(2)B(10)H(10)] 3, but solutions of 1, 7, and 8 all quantitatively take up CO across their metal-metal vectors to form [(PMe(2)Ph)(4)(CO)Pt(2)B(10)H(10)] 4, [(PMe(2)Ph)(4)(CO)PtPdB(10)H(10)] 10, and [(PMe(2)Ph)(4)(CO)Pd(2)B(10)H(10)] 11, respectively. Crystallographically determined interatomic M-M distances and infrared CO stretching frequencies show that the CO molecule is bound progressively more weakly in the sequence {PtPt} > {PtPd} > {PdPd}. Similarly, SO(2) forms [(PMe(2)Ph)(4)(SO(2))Pt(2)B(10)H(10)] 5, [(PMe(2)Ph)(4)(SO(2))PtPdB(10)H(10)] 12, and [(PMe(2)Ph)(4)(SO(2))Pd(2)B(10)H(10)] 13 with progressively weaker binding of the SO(2) molecule. The uptake and release of gas molecules are accompanied by changes in their absorption spectra. Nanosecond transient absorption spectroscopy clearly shows that the O(2) and CO molecules are liberated from the bimetallic binding site with high quantum yields of about 0.6. For 3, in addition to dioxygen release in the triplet ground state, singlet oxygen O(2)((1)Δ(g)) was also detected with a quantum yield <0.01. In most cases, the release and rebinding of the gas molecules can be cycled with little photodegradation of the compounds. Femtosecond transient absorption spectroscopy further reveals that the photorelease of the O(2) and CO molecules, from 3 and 4 respectively, is an ultrafast process taking place on a time scale of tens of picoseconds. For SO(2), the release is even faster (<1 ps), but only in the case of mixed metal PtPd adducts, most probably because of the metal-metal bonding asymmetry in the mixed metal clusters; for the corresponding symmetric Pt(2) and Pd(2) adducts, 5 and 13, the release of SO(2) is significantly slower (>1 ns). All these compounds may have potential to serve as light-triggered local and instantaneous sources of the studied gases. © 2011 American Chemical Society

Noble reaction features of bromoborane in oxidative addition of B-Br σ-bond to [M(PMe3)2] (M=Pt or Pd): theoretical study.

PubMed

Zeng, Guixiang; Sakaki, Shigeyoshi

2011-06-06

Through detailed calculations by density functional theory and second-order Møller-Plesset perturbation theory (MP2) to fourth-order Møller-Plesset perturbation theory including single, double, and quadruple excitations [MP4(SDQ)] methods, we investigated the oxidative addition of the B-Br bond of dibromo(trimethylsiloxy)borane [Br(2)B(OSiMe(3))] to Pt(0) and Pd(0) complexes [M(PMe(3))(2)] (M = Pt or Pd) directly yielding a trans bromoboryl complex trans-[MBr{BBr(OSiMe(3))}(PMe(3))(2)]. Two reaction pathways are found for this reaction: One is a nucleophilic attack pathway which directly leads to the trans product, and the other is a stepwise reaction pathway which occurs through successive cis oxidative addition of the B-Br bond to [M(PMe(3))(2)] and thermal cis-trans isomerization. In the Pt system, the former course occurs with a much smaller energy barrier (E(a) = 5.8 kcal/mol) than the latter one (E(a) = 20.7 kcal/mol), where the DFT-calculated E(a) value is presented hereafter. In the Pd system, only the latter course is found in which the rate-determining steps is the cis-trans isomerization with the E(a) of 15.1 kcal/mol. Interestingly, the thermal cis-trans isomerization occurs on the singlet potential energy surface against our expectation. This unexpected result is understood in terms of the strong donation ability of the boryl group. Detailed analyses of electronic processes in all these reaction steps as well as remarkable characteristic features of [Br(2)B(OSiMe(3))] are also provided. © 2011 American Chemical Society

Effects of pulp mill effluent on benthic assemblages in mesocosms along the Saint John River, Canada.

PubMed

Culp, Joseph M; Cash, Kevin J; Glozier, Nancy E; Brua, Robert B

2003-12-01

We used mesocosms to examine the impact of different concentrations of pulp mill effluent (PME) on structural and functional endpoints of a benthic assemblage in the Saint John River (NB, Canada) during 1999 and 2000. Previous studies on this effluent's effects produced conflicting results, with field surveys suggesting a pattern of mild nutrient enrichment, while laboratory toxicity tests linked effluent exposure to moderate contaminant effects. Experimental treatments included three concentrations of sulfite pulp mill effluent (0, 5, 10% v/v PME). Endpoints for the assessment included algal biomass and taxonomic composition, benthic invertebrate abundance and composition, and insect emergence. Low concentrations of PME increased periphyton biomass and caused changes in community structure within the diatom-dominated community. Pulp mill effluent addition had little effect on several structural endpoints measured for benthic invertebrates, including abundance and taxonomic richness, but significantly changed community composition. For both periphyton and benthic invertebrates, community composition endpoints were more sensitive indicators of PME exposure. Insect emergence was a highly relevant functional endpoint. When benthic and emerged insects were combined, total abundance increased with PME addition. Results from two trophic levels, which provided multiple lines of evidence, indicated that the main impact of these PME concentrations is nutrient enrichment rather than effluent toxicity. Our findings also suggest that benthic invertebrate and periphyton assemblages, algal biomass production, and insect emergence are sensitive response measures. Future studies may confirm this observation. The consideration of both functional and structural endpoints at different trophic levels can greatly improve our understanding the effects of discharges to rivers. Such an understanding could not have been obtained using standard assessment techniques and illustrates the value of mesocosms and the benthic community assemblage approach in environmental assessment.

Principle of maximum entropy for reliability analysis in the design of machine components

NASA Astrophysics Data System (ADS)

Zhang, Yimin

2018-03-01

We studied the reliability of machine components with parameters that follow an arbitrary statistical distribution using the principle of maximum entropy (PME). We used PME to select the statistical distribution that best fits the available information. We also established a probability density function (PDF) and a failure probability model for the parameters of mechanical components using the concept of entropy and the PME. We obtained the first four moments of the state function for reliability analysis and design. Furthermore, we attained an estimate of the PDF with the fewest human bias factors using the PME. This function was used to calculate the reliability of the machine components, including a connecting rod, a vehicle half-shaft, a front axle, a rear axle housing, and a leaf spring, which have parameters that typically follow a non-normal distribution. Simulations were conducted for comparison. This study provides a design methodology for the reliability of mechanical components for practical engineering projects.

Reactivity of cyclopentadienyl molybdenum compounds towards formic acid: Structural characterization of CpMo(PMe 3)(CO) 2H, CpMo(PMe 3) 2(CO)H, [CpMo(μ-O)(μ-O 2CH)] 2, and [Cp*Mo(μ-O)(μ-O 2CH)] 2

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

Neary, Michelle C.; Parkin, Gerard

Here, the molecular structures of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H have been determined by X-ray diffraction, thereby revealing four-legged piano-stool structures in which the hydride ligand is trans to CO. However, in view of the different nature of the four basal ligands, the geometries of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H deviate from that of an idealized four-legged piano stool, such that the two ligands that are orthogonal to the trans H–Mo–CO moiety are displaced towards the hydride ligand. While CpRMo(PMe 3) 3–x(CO) xH (Cp R = Cp, Cp*; x = 1, 2, 3) are catalysts formore » the release of H 2 from formic acid, the carbonyl derivatives, CpRMo(CO)3H, are also observed to form dinuclear formate compounds, namely, [Cp RMo(μ-O)(μ-O 2CH)] 2. The nature of the Mo···Mo interactions in [CpMo(μ-O)(μ-O 2CH)] 2 and [Cp*Mo(μ-O)(μ-O 2CH)] 2 have been addressed computationally. In this regard, the two highest occupied molecular orbitals of [CpMo(μ-O)(μ-O 2CH)] 2 correspond to metal-based δ* (HOMO) and σ (HOMO–1) orbitals. The σ 2δ *2 configuration thus corresponds to a formal direct Mo–Mo bond order of zero. The preferential occupation of the δ* orbital rather than the δ orbital is a consequence of the interaction of the latter orbital with p orbitals of the bridging oxo ligands. In essence, lone-pair donation from oxygen increases the electron count so that the molybdenum centers can achieve an 18-electron configuration without the existence of a Mo–Mo bond, whereas a Mo=Mo double bond is required in the absence of lone-pair donation.« less

Reactivity of cyclopentadienyl molybdenum compounds towards formic acid: Structural characterization of CpMo(PMe 3)(CO) 2H, CpMo(PMe 3) 2(CO)H, [CpMo(μ-O)(μ-O 2CH)] 2, and [Cp*Mo(μ-O)(μ-O 2CH)] 2

DOE PAGES

Neary, Michelle C.; Parkin, Gerard

2017-01-19

Here, the molecular structures of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H have been determined by X-ray diffraction, thereby revealing four-legged piano-stool structures in which the hydride ligand is trans to CO. However, in view of the different nature of the four basal ligands, the geometries of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H deviate from that of an idealized four-legged piano stool, such that the two ligands that are orthogonal to the trans H–Mo–CO moiety are displaced towards the hydride ligand. While CpRMo(PMe 3) 3–x(CO) xH (Cp R = Cp, Cp*; x = 1, 2, 3) are catalysts formore » the release of H 2 from formic acid, the carbonyl derivatives, CpRMo(CO)3H, are also observed to form dinuclear formate compounds, namely, [Cp RMo(μ-O)(μ-O 2CH)] 2. The nature of the Mo···Mo interactions in [CpMo(μ-O)(μ-O 2CH)] 2 and [Cp*Mo(μ-O)(μ-O 2CH)] 2 have been addressed computationally. In this regard, the two highest occupied molecular orbitals of [CpMo(μ-O)(μ-O 2CH)] 2 correspond to metal-based δ* (HOMO) and σ (HOMO–1) orbitals. The σ 2δ *2 configuration thus corresponds to a formal direct Mo–Mo bond order of zero. The preferential occupation of the δ* orbital rather than the δ orbital is a consequence of the interaction of the latter orbital with p orbitals of the bridging oxo ligands. In essence, lone-pair donation from oxygen increases the electron count so that the molybdenum centers can achieve an 18-electron configuration without the existence of a Mo–Mo bond, whereas a Mo=Mo double bond is required in the absence of lone-pair donation.« less

Reactivity of Cyclopentadienyl Molybdenum Compounds towards Formic Acid: Structural Characterization of CpMo(PMe3)(CO)2H, CpMo(PMe3)2(CO)H, [CpMo(μ-O)(μ-O2CH)]2, and [Cp*Mo(μ-O)(μ-O2CH)]2.

PubMed

Neary, Michelle C; Parkin, Gerard

2017-02-06

The molecular structures of CpMo(PMe 3 )(CO) 2 H and CpMo(PMe 3 ) 2 (CO)H have been determined by X-ray diffraction, thereby revealing four-legged piano-stool structures in which the hydride ligand is trans to CO. However, in view of the different nature of the four basal ligands, the geometries of CpMo(PMe 3 )(CO) 2 H and CpMo(PMe 3 ) 2 (CO)H deviate from that of an idealized four-legged piano stool, such that the two ligands that are orthogonal to the trans H-Mo-CO moiety are displaced towards the hydride ligand. While Cp R Mo(PMe 3 ) 3-x (CO) x H (Cp R = Cp, Cp*; x = 1, 2, 3) are catalysts for the release of H 2 from formic acid, the carbonyl derivatives, Cp R Mo(CO) 3 H, are also observed to form dinuclear formate compounds, namely, [Cp R Mo(μ-O)(μ-O 2 CH)] 2 . The nature of the Mo···Mo interactions in [CpMo(μ-O)(μ-O 2 CH)] 2 and [Cp*Mo(μ-O)(μ-O 2 CH)] 2 have been addressed computationally. In this regard, the two highest occupied molecular orbitals of [CpMo(μ-O)(μ-O 2 CH)] 2 correspond to metal-based δ* (HOMO) and σ (HOMO-1) orbitals. The σ 2 δ* 2 configuration thus corresponds to a formal direct Mo-Mo bond order of zero. The preferential occupation of the δ* orbital rather than the δ orbital is a consequence of the interaction of the latter orbital with p orbitals of the bridging oxo ligands. In essence, lone-pair donation from oxygen increases the electron count so that the molybdenum centers can achieve an 18-electron configuration without the existence of a Mo-Mo bond, whereas a Mo═Mo double bond is required in the absence of lone-pair donation.

Progressive myoclonic epilepsies

PubMed Central

Michelucci, Roberto; Canafoglia, Laura; Striano, Pasquale; Gambardella, Antonio; Magaudda, Adriana; Tinuper, Paolo; La Neve, Angela; Ferlazzo, Edoardo; Gobbi, Giuseppe; Giallonardo, Anna Teresa; Capovilla, Giuseppe; Visani, Elisa; Panzica, Ferruccio; Avanzini, Giuliano; Tassinari, Carlo Alberto; Bianchi, Amedeo; Zara, Federico

2014-01-01

Objective: To define the clinical spectrum and etiology of progressive myoclonic epilepsies (PMEs) in Italy using a database developed by the Genetics Commission of the Italian League against Epilepsy. Methods: We collected clinical and laboratory data from patients referred to 25 Italian epilepsy centers regardless of whether a positive causative factor was identified. PMEs of undetermined origins were grouped using 2-step cluster analysis. Results: We collected clinical data from 204 patients, including 77 with a diagnosis of Unverricht-Lundborg disease and 37 with a diagnosis of Lafora body disease; 31 patients had PMEs due to rarer genetic causes, mainly neuronal ceroid lipofuscinoses. Two more patients had celiac disease. Despite extensive investigation, we found no definitive etiology for 57 patients. Cluster analysis indicated that these patients could be grouped into 2 clusters defined by age at disease onset, age at myoclonus onset, previous psychomotor delay, seizure characteristics, photosensitivity, associated signs other than those included in the cardinal definition of PME, and pathologic MRI findings. Conclusions: Information concerning the distribution of different genetic causes of PMEs may provide a framework for an updated diagnostic workup. Phenotypes of the patients with PME of undetermined cause varied widely. The presence of separate clusters suggests that novel forms of PME are yet to be clinically and genetically characterized. PMID:24384641

Process for functionalizing alkanes

DOEpatents

Bergman, R.G.; Janowicz, A.H.; Periana-Pillai, R.A.

1984-06-12

Process for functionalizing saturated hydrocarbons selectively in the terminal position comprises: (a) reacting said saturated hydrocarbons with a metal complex CpRhPMe/sub 3/H/sub 2/ in the presence of ultraviolet radiation at -60/sup 0/ to -17/sup 0/C to form a hydridoalkyl complex CpRhPMe/sub 3/RH; (b) reacting said hydridoalkyl complex with a haloform CHX/sub 3/ at -60/sup 0/ to -17/sup 0/C to form the corresponding haloalkyl complex of step (a) CpRhPMe/sub 3/RX; and (c) reacting said haloalkyl complex with halogen -60 to 25/sup 0/C to form a functional haloalkyl compound.

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.

PubMed

Giese, Timothy J; York, Darrin M

2018-03-13

There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermodynamic integration (PI-TI) method to connect states by their molecular mechanical (MM) parameter values. This pathway is shown to be better behaved for Mg 2+ → Ca 2+ transformations than traditional linear alchemical pathways (with and without soft-core potentials). The PI-TI method has the practical advantage that no modification of the MD code is required to propagate the dynamics, and unlike with linear alchemical mixing, only one electrostatic evaluation is needed (e.g., single call to particle-mesh Ewald) leading to better performance. In the case of AMBER, this enables all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM). The TI derivative evaluation can be accomplished efficiently in a post-processing step by reanalyzing the statistically independent trajectory frames in parallel for high throughput. We also show how one can evaluate the particle mesh Ewald contribution to the TI derivative evaluation without needing to perform two reciprocal space calculations. We apply the PI-TI method with HREM on GPUs in AMBER to predict p K a values in double stranded RNA molecules and make comparison with experiments. Convergence to under 0.25 units for these systems required 100 ns or more of sampling per window and coupling of windows with HREM. We find that MM charges derived from ab initio QM/MM fragment calculations improve the agreement between calculation and experimental results.

Physical versus Virtual Manipulative Experimentation in Physics Learning

ERIC Educational Resources Information Center

Zacharia, Zacharias C.; Olympiou, Georgios

2011-01-01

The aim of this study was to investigate whether physical or virtual manipulative experimentation can differentiate physics learning. There were four experimental conditions, namely Physical Manipulative Experimentation (PME), Virtual Manipulative Experimentation (VME), and two sequential combinations of PME and VME, as well as a control condition…

An increase in pectin methyl esterase activity accompanies dormancy breakage and germination of yellow cedar seeds.

PubMed

Ren, C; Kermode, A R

2000-09-01

Pectin methyl esterase (PME) (EC 3.1.1.11) catalyzes the hydrolysis of methylester groups of cell wall pectins. We investigated the role of this enzyme in dormancy termination and germination of yellow cedar (Chamaecyparis nootkatensis [D. Don] Spach) seeds. PME activity was not detected in dormant seeds of yellow cedar but was induced and gradually increased during moist chilling; high activity coincided with dormancy breakage and germination. PME activity was positively correlated to the degree of dormancy breakage of yellow cedar seeds. The enzyme produced in different seed parts and in seeds at different times during moist chilling, germination, and early post-germinative growth consisted of two isoforms, both basic with isoelectric points of 8.7 and 8.9 and the same molecular mass of 62 kD. The pH optimum for the enzyme was between 7.4 and 8.4. In intact yellow cedar seeds, activities of the two basic isoforms of PME that were induced in embryos and in megagametophytes following dormancy breakage were significantly suppressed by abscisic acid. Gibberellic acid had a stimulatory effect on the activities of these isoforms in embryos and megagametophytes of intact seeds at the germinative stage. We hypothesize that PME plays a role in weakening of the megagametophyte, allowing radicle emergence and the completion of germination.

ALTERED DEVELOPMENT AND REPRODUCTION IN MOSQUITOFISH EXPOSED TO PULP AND PAPER MILL EFFLUENT IN THE FENHOLLOW RIVER, FLORIDA USA

EPA Science Inventory

Female mosquitofish exposed to pulp and paper mill effluent (PME) in the Fenholloway River, Florida, USA have masculinized secondary sex characteristics and altered aromatase enzyme activity. We and others have shown that the Fenholloway River PME contains androgenic and progesto...

Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

PubMed Central

2015-01-01

A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are presented for three example applications: liquid water, p-nitrophenylphosphate reactivity in solution, and crystalline N,N-dimethylglycine. Simulations of liquid water using a parametrized mDC model are compared to TIP3P and TIP4P/Ew water models and experiment. The mDC model is shown to be superior for cluster binding energies and generally comparable for bulk properties. Examination of the dissociative pathway for dephosphorylation of p-nitrophenylphosphate shows that the mDC method evaluated with the DFTB3/3OB and DFTB3/OPhyd semiempirical models bracket the experimental barrier, whereas DFTB2 and AM1/d-PhoT QM/MM simulations exhibit deficiencies in the barriers, the latter for which is related, in part, to the anomalous underestimation of the p-nitrophenylate leaving group pKa. Simulations of crystalline N,N-dimethylglycine are performed and the overall structure and atomic fluctuations are compared with the experiment and the general AMBER force field (GAFF). The QMFF, which was not parametrized for this application, was shown to be in better agreement with crystallographic data than GAFF. Our simulations highlight some of the application areas that may benefit from using new QMFFs, and they demonstrate progress toward the development of accurate QMFFs using the recently developed mDC framework. PMID:25691830

Use of Open-Ended Problems in Mathematics Classroom. Research Report 176.

ERIC Educational Resources Information Center

Pehkonen, Erkki, Ed.

During the years 1993-96, there has existed an active discussion group entitled "Using Open-Ended Problems in Mathematics" as a part of the scientific program of the Psychology of Mathematics Education (PME) conference. This report contains revised versions of presentations given in the discussion group. Since the PME is an international…

Mode of de-esterification of alkaline and acidic pectin methyl esterases at different pH conditions.

PubMed

Duvetter, Thomas; Fraeye, Ilse; Sila, Daniel N; Verlent, Isabel; Smout, Chantal; Hendrickx, Marc; Van Loey, Ann

2006-10-04

Highly esterified citrus pectin was de-esterified at pH 4.5 and 8.0 by a fungal pectin methyl esterase (PME) that was shown to have an acidic isoelectric pH (pI) and an acidic pH optimum and by a plant PME that was characterized by an alkaline pI and an alkaline pH optimum. Interchain and intrachain de-esterification patterns were studied by digestion of the pectin products with endo-polygalacturonase and subsequent analysis using size exclusion and anion-exchange chromatography. No effect of pH was observed on the de-esterification mode of either of the two enzymes. Acidic, fungal PME converted pectin according to a multiple-chain mechanism, with a limited degree of multiple attack at the intrachain level, both at pH 4.5 and at pH 8.0. A multiple-attack mechanism, with a high degree of multiple attack, was more appropriate to describe the action mode of alkaline, plant PME, both at pH 4.5 and at pH 8.0.

Rapid sampling of stochastic displacements in Brownian dynamics simulations with stresslet constraints.

PubMed

Fiore, Andrew M; Swan, James W

2018-01-28

Brownian Dynamics simulations are an important tool for modeling the dynamics of soft matter. However, accurate and rapid computations of the hydrodynamic interactions between suspended, microscopic components in a soft material are a significant computational challenge. Here, we present a new method for Brownian dynamics simulations of suspended colloidal scale particles such as colloids, polymers, surfactants, and proteins subject to a particular and important class of hydrodynamic constraints. The total computational cost of the algorithm is practically linear with the number of particles modeled and can be further optimized when the characteristic mass fractal dimension of the suspended particles is known. Specifically, we consider the so-called "stresslet" constraint for which suspended particles resist local deformation. This acts to produce a symmetric force dipole in the fluid and imparts rigidity to the particles. The presented method is an extension of the recently reported positively split formulation for Ewald summation of the Rotne-Prager-Yamakawa mobility tensor to higher order terms in the hydrodynamic scattering series accounting for force dipoles [A. M. Fiore et al., J. Chem. Phys. 146(12), 124116 (2017)]. The hydrodynamic mobility tensor, which is proportional to the covariance of particle Brownian displacements, is constructed as an Ewald sum in a novel way which guarantees that the real-space and wave-space contributions to the sum are independently symmetric and positive-definite for all possible particle configurations. This property of the Ewald sum is leveraged to rapidly sample the Brownian displacements from a superposition of statistically independent processes with the wave-space and real-space contributions as respective covariances. The cost of computing the Brownian displacements in this way is comparable to the cost of computing the deterministic displacements. The addition of a stresslet constraint to the over-damped particle equations of motion leads to a stochastic differential algebraic equation (SDAE) of index 1, which is integrated forward in time using a mid-point integration scheme that implicitly produces stochastic displacements consistent with the fluctuation-dissipation theorem for the constrained system. Calculations for hard sphere dispersions are illustrated and used to explore the performance of the algorithm. An open source, high-performance implementation on graphics processing units capable of dynamic simulations of millions of particles and integrated with the software package HOOMD-blue is used for benchmarking and made freely available in the supplementary material.

Structural and dynamical characterization of the pH-dependence of the pectin methylesterase-pectin methylesterase inhibitor complex.

PubMed

Sénéchal, Fabien; Habrylo, Olivier; Hocq, Ludivine; Domon, Jean-Marc; Marcelo, Paulo; Lefebvre, Valérie; Pelloux, Jérôme; Mercadante, Davide

2017-12-29

Pectin methylesterases (PMEs) catalyze the demethylesterification of pectin, one of the main polysaccharides in the plant cell wall, and are of critical importance in plant development. PME activity generates highly negatively charged pectin and mutates the physiochemical properties of the plant cell wall such that remodeling of the plant cell can occur. PMEs are therefore tightly regulated by proteinaceous inhibitors (PMEIs), some of which become active upon changes in cellular pH. Nevertheless, a detailed picture of how this pH-dependent inhibition of PME occurs at the molecular level is missing. Herein, using an interdisciplinary approach that included homology modeling, MD simulations, and biophysical and biochemical characterizations, we investigated the molecular basis of PME3 inhibition by PMEI7 in Arabidopsis thaliana Our complementary approach uncovered how changes in the protonation of amino acids at the complex interface shift the network of interacting residues between intermolecular and intramolecular. These shifts ultimately regulate the stability of the PME3-PMEI7 complex and the inhibition of the PME as a function of the pH. These findings suggest a general model of how pH-dependent proteinaceous inhibitors function. Moreover, they enhance our understanding of how PMEs may be regulated by pH and provide new insights into how this regulation may control the physical properties and structure of the plant cell wall. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Metabolic profile of liver damage in non-cirrhotic virus C and autoimmune hepatitis: A proton decoupled 31P-MRS study.

PubMed

Hakkarainen, Antti; Puustinen, Lauri; Kivisaari, Reetta; Boyd, Sonja; Nieminen, Urpo; Arkkila, Perttu; Lundbom, Nina

2017-05-01

To study liver 31 P MRS, histology, transient elastography, and liver function tests in patients with virus C hepatitis (HCV) or autoimmune hepatitis (AIH) to test the hypothesis that 31 P MR metabolic profile of these diseases differ. 25 patients with HCV (n=12) or AIH (n=13) underwent proton decoupled 31 P MRS spectroscopy performed on a 3.0T MR imager. Intensities of phosphomonoesters (PME) of phosphoethanolamine (PE) and phosphocholine (PC), phosphodiesters (PDE) of glycerophosphoethanolamine (GPE) and glycerophosphocholine (GPC), and γ, α and β resonances of adenosine triphosphate (ATP), and nicotinamide adenine dinucleotide phosphate (NADPH) were determined. Liver stiffness was measured by transient elastography. Inflammation and fibrosis were staged according to METAVIR from biopsy samples. Activities of alanine transaminase (ALT), aspartate transaminase (AST), alkaline phosphatase (ALT) and thromboplastin time (TT) were determined from serum samples. PME had a stronger correlation with AST (z=1.73, p=0.04) and ALT (z=1.77, p=0.04) in HCV than in AIH patients. PME, PME/PDE, PE/GPE correlated positively and PDE negatively with inflammatory activity. PE, PC and PME correlated positively with liver function tests. 31 P-MRS suggests a more serious liver damage in HCV than in AIH with similar histopathological findings. 31 P-MRS is more sensitive in detecting inflammation than fibrosis in the liver. Copyright © 2017 Elsevier B.V. All rights reserved.

Inhibition of a ubiquitously expressed pectin methyl esterase in Solanum tuberosum L. affects plant growth, leaf growth polarity, and ion partitioning.

PubMed

Pilling, J; Willmitzer, L; Bücking, H; Fisahn, J

2004-05-01

Two pectin methyl esterases (PMEs; EC 3.1.1.11) from Solanum tuberosum were isolated and their expression characterised. One partial clone ( pest1) was expressed in leaves and fruit tissue, while pest2 was a functional full-length clone and was expressed ubiquitously, with a preference for aerial organs. Potato plants were transformed with a chimeric antisense construct that was designed to simultaneously inhibit pest1 and pest2 transcript accumulation; however, reduction of mRNA levels was confined to pest2. The decrease in pest2 transcript was accompanied by up to 50% inhibition of total PME activity, which was probably due to the reduction of only one PME isoform. PME inhibition affected plant development as reflected by smaller stem elongation rates of selected transformants when compared with control plants, leading to a reduction in height throughout the entire course of development. Expansion rates of young developing leaves were measured simultaneously by two displacement transducers in the direction of the leaf tip (proximal-distal axis) and in the perpendicular direction (medial-lateral axis). Significant differences in leaf growth patterns were detected between wild-type and transgenic plants. We suggest that these visual phenotypes could be correlated with modifications of ion accumulation and partitioning within the transgenic plants. The ion-binding capacities of cell walls from PME-inhibited plants were specifically modified as they preferentially bound more sodium, but less potassium and calcium. X-ray microanalysis also indicated an increase in the concentration of several ions within the leaf apoplast of transgenic plants. Moreover, quantification of the total content of major cations revealed differences specific for a given element between the leaves of PME-inhibited and wild-type plants. Reduced growth rates might also be due to effects of PME inhibition on pectin metabolism, predominantly illustrated by an accumulation of galacturonic acid over other cell wall components.

Discovery of Novel Human Epidermal Growth Factor Receptor-2 Inhibitors by Structure-based Virtual Screening.

PubMed

Shi, Zheng; Yu, Tian; Sun, Rong; Wang, Shan; Chen, Xiao-Qian; Cheng, Li-Jia; Liu, Rong

2016-01-01

Human epidermal growth factor receptor-2 (HER2) is a trans-membrane receptor like protein, and aberrant signaling of HER2 is implicated in many human cancers, such as ovarian cancer, gastric cancer, and prostate cancer, most notably breast cancer. Moreover, it has been in the spotlight in the recent years as a promising new target for therapy of breast cancer. Since virtual screening has become an integral part of the drug discovery process, it is of great significant to identify novel HER2 inhibitors by structure-based virtual screening. In this study, we carried out a series of elegant bioinformatics approaches, such as virtual screening and molecular dynamics (MD) simulations to identify HER2 inhibitors from Food and Drug Administration-approved small molecule drug as potential "new use" drugs. Molecular docking identified top 10 potential drugs which showed spectrum affinity to HER2. Moreover, MD simulations suggested that ZINC08214629 (Nonoxynol-9) and ZINC03830276 (Benzonatate) might exert potential inhibitory effects against HER2-targeted anti-breast cancer therapeutics. Together, our findings may provide successful application of virtual screening studies in the lead discovery process, and suggest that our discovered small molecules could be effective HER2 inhibitor candidates for further study. A series of elegant bioinformatics approaches, including virtual screening and molecular dynamics (MD) simulations were took advantage to identify human epidermal growth factor receptor-2 (HER2) inhibitors. Molecular docking recognized top 10 candidate compounds, which showed spectrum affinity to HER2. Further, MD simulations suggested that ZINC08214629 (Nonoxynol-9) and ZINC03830276 (Benzonatate) in candidate compounds were identified as potential "new use" drugs against HER2-targeted anti-breast cancer therapeutics. Abbreviations used: HER2: Human epidermal growth factor receptor-2, FDA: Food and Drug Administration, PDB: Protein Database Bank, RMSDs: Root mean square deviations, SPC: Single point charge, PME: Particle mesh Ewald, NVT: Constant volume, NPT: Constant pressure, RMSF: Root-mean-square fluctuation.

Label-free quantitative proteomic analysis of pre-flowering PMeV-infected Carica papaya L.

PubMed

Soares, Eduardo de A; Werth, Emily G; Madroñero, Leidy J; Ventura, José A; Rodrigues, Silas P; Hicks, Leslie M; Fernandes, Patricia M B

2017-01-16

Papaya meleira virus (PMeV) infects papaya (Carica papaya L.) and leads to Papaya Sticky Disease (PSD) or "Meleira", characterized by a spontaneous exudation of latex from fruits and leaves only in the post-flowering developmental stage. The latex oxidizes in contact with air and accumulates as a sticky substance on the plant organs, impairing papaya fruit's marketing and exportation. To understand pre-flowering C. papaya resistance to PMeV, an LC-MS/MS-based label-free proteomics approach was used to assess the differential proteome of PMeV-infected pre-flowering C. papaya vs. uninfected (control) plants. In this study, 1333 proteins were identified, of which 111 proteins showed a significant abundance change (57 increased and 54 decreased) and supports the hypothesis of increased photosynthesis and reduction of 26S-proteassoma activity and cell-wall remodeling. All of these results suggest that increased photosynthetic activity has a positive effect on the induction of plant immunity, whereas the reduction of caspase-like activity and the observed changes in the cell-wall associated proteins impairs the full activation of defense response based on hypersensitive response and viral movement obstruction in pre-flowering C. papaya plants. The papaya (Carica papaya L.) fruit's production is severely limited by the occurrence of Papaya meleira virus (PMeV) infection, which causes Papaya Sticky Disease (PSD). Despite the efforts to understand key features involved with the plant×virus interaction, PSD management is still largely based on the observation of the first disease symptoms in the field, followed by the elimination of the diseased plants. However, C. papaya develops PSD only after flowering, i.e. about six-months after planting, and the virus inoculum sources are kept in field. The development of PMeV resistant genotypes is impaired by the limited knowledge about C. papaya resistance against viruses. The occurrence of a resistance/tolerance mechanism to PSD symptoms development prior to C. papaya flowering is considered in this study. Thus, field-grown and PMeV-infected C. papaya leaf samples were analyzed using proteomics, which revealed the modulation of photosynthesis-, 26S proteasome- and cell-wall remodeling-associated proteins. The data implicate a role for those systems in C. papaya resistance to viruses and support the idea of a partial resistance induction in the plants at pre-flowering stage. The specific proteins presented in the manuscript represent a starting point to the selection of key genes to be used in C. papaya improvement to PMeV infection resistance. The presented data also contribute to the understanding of virus-induced disease symptoms development in plants, of interest to the plant-virus interaction field. Copyright © 2016 Elsevier B.V. All rights reserved.

Exploring the Nature and Implications of Student Teacher Engagement with Development Education Initiatives

ERIC Educational Resources Information Center

Baily, Fiona; O'Flaherty, Joanne; Hogan, Deirdre

2017-01-01

In this article, the authors outline and discuss the findings of a research study, which explored student teacher engagement with development education (DE) interventions implemented within Professional Master of Education (PME) programmes across eight Irish Higher Education Institutions. Interpretivist methods were employed incorporating…

Purification and characterization of a papaya (Carica papaya L.) pectin methylesterase isolated from a commercial papain preparation

USDA-ARS?s Scientific Manuscript database

We purified a single stable pectin methylesterase (CpL-PME; EC 3.1.1.11) from a commercial papain preparation, which is isolated from Carica papaya (L.) fruit latex. This CpL-PME was separated from the abundant cysteine endopeptidases activities using sequential hydrophobic interaction and cation-ex...

Effect of temperature and high pressure on the activity and mode of action of fungal pectin methyl esterase.

PubMed

Duvetter, Thomas; Fraeye, Ilse; Sila, Daniel N; Verlent, Isabel; Smout, Chantal; Clynen, Elke; Schoofs, Liliane; Schols, Henk; Hendrickx, Marc; Van Loey, Ann

2006-01-01

Pectin was de-esterified with purified recombinant Aspergillus aculeatus pectin methyl esterase (PME) during isothermal-isobaric treatments. By measuring the release of methanol as a function of treatment time, the rate of enzymatic pectin conversion was determined. Elevated temperature and pressure were found to stimulate PME activity. The highest rate of PME-catalyzed pectin de-esterification was obtained when combining pressures in the range 200-300 MPa with temperatures in the range 50-55 degrees C. The mode of pectin de-esterification was investigated by characterizing the pectin reaction products by enzymatic fingerprinting. No significant effect of increasing pressure (300 MPa) and/or temperature (50 degrees C) on the mode of pectin conversion was detected.

Synthesis, Characterization, and Some Properties of Cp*W(NO)(H)(η(3)-allyl) Complexes.

PubMed

Baillie, Rhett A; Holmes, Aaron S; Lefèvre, Guillaume P; Patrick, Brian O; Shree, Monica V; Wakeham, Russell J; Legzdins, Peter; Rosenfeld, Devon C

2015-06-15

Sequential treatment at low temperatures of Cp*W(NO)Cl2 in THF with 1 equiv of a binary magnesium allyl reagent, followed by an excess of LiBH4, affords three new Cp*W(NO)(H)(η(3)-allyl) complexes, namely, Cp*W(NO)(H)(η(3)-CH2CHCMe2) (1), Cp*W(NO)(H)(η(3)-CH2CHCHPh) (2), and Cp*W(NO)(H)(η(3)-CH2CHCHMe) (3). Complexes 1-3 are isolable as air-stable, analytically pure yellow solids in good to moderate yields by chromatography or fractional crystallization. In solutions, complex 1 exists as two coordination isomers in an 83:17 ratio differing with respect to the endo/exo orientation of the allyl ligand. In contrast, complexes 2 and 3 each exist as four coordination isomers, all differing by the orientation of their allyl ligands which can have either an endo or an exo orientation with the phenyl or methyl groups being either proximal or distal to the nitrosyl ligand. A DFT computational analysis using the major isomer of Cp*W(NO)(H)(η(3)-CH2CHCHMe) (3a) as the model complex has revealed that its lowest-energy thermal-decomposition pathway involves the intramolecular isomerization of 3a to the 16e η(2)-alkene complex, Cp*W(NO)(η(2)-CH2═CHCH2Me). Such η(2)-alkene complexes are isolable as their 18e PMe3 adducts when compounds 1-3 are thermolyzed in neat PMe3, the other organometallic products formed during these thermolyses being Cp*W(NO)(PMe3)2 (5) and, occasionally, Cp*W(NO)(H)(η(1)-allyl)(PMe3). All new complexes have been characterized by conventional spectroscopic and analytical methods, and the solid-state molecular structures of most of them have been established by single-crystal X-ray crystallographic analyses.

Cold shock treatment extends shelf life of naturally ripened or ethylene-ripened avocado fruits.

PubMed

Chen, Jiao; Liu, Xixia; Li, Fenfang; Li, Yixing; Yuan, Debao

2017-01-01

Avocado is an important tropical fruit with high commercial value, but has a relatively short storage life. In this study, the effects of cold shock treatment (CST) on shelf life of naturally ripened and ethylene-ripened avocado fruits were investigated. Fruits were immersed in ice water for 30 min, then subjected to natural or ethylene-induced ripening. Fruit color; firmness; respiration rate; ethylene production; and the activities of polygalacturonase (PG), pectin methylesterase (PME), and endo-β-1,4-glucanase were measured. Immersion in ice water for 30 min effectively delayed ripening-associated processes, including peel discoloration, pulp softening, respiration rate, and ethylene production during shelf life. The delay in fruit softening by CST was associated with decreased PG and endo-β-1,4-glucanase activities, but not PME activity. This method could potentially be a useful postharvest technology to extend shelf life of avocado fruits.

Cold shock treatment extends shelf life of naturally ripened or ethylene-ripened avocado fruits

PubMed Central

Li, Fenfang; Li, Yixing

2017-01-01

Avocado is an important tropical fruit with high commercial value, but has a relatively short storage life. In this study, the effects of cold shock treatment (CST) on shelf life of naturally ripened and ethylene-ripened avocado fruits were investigated. Fruits were immersed in ice water for 30 min, then subjected to natural or ethylene-induced ripening. Fruit color; firmness; respiration rate; ethylene production; and the activities of polygalacturonase (PG), pectin methylesterase (PME), and endo-β-1,4-glucanase were measured. Immersion in ice water for 30 min effectively delayed ripening-associated processes, including peel discoloration, pulp softening, respiration rate, and ethylene production during shelf life. The delay in fruit softening by CST was associated with decreased PG and endo-β-1,4-glucanase activities, but not PME activity. This method could potentially be a useful postharvest technology to extend shelf life of avocado fruits. PMID:29253879

Wound-induced pectin methylesterases enhance banana (Musa spp. AAA) susceptibility to Fusarium oxysporum f. sp. cubense

PubMed Central

Ma, Li; Jiang, Shuang; Lin, Guimei; Cai, Jianghua; Ye, Xiaoxi; Chen, Houbin; Li, Minhui; Li, Huaping; Takáč, Tomáš; Šamaj, Jozef; Xu, Chunxiang

2013-01-01

Recent studies suggest that plant pectin methylesterases (PMEs) are directly involved in plant defence besides their roles in plant development. However, the molecular mechanisms of PME action on pectins are not well understood. In order to understand how PMEs modify pectins during banana (Musa spp.)–Fusarium interaction, the expression and enzyme activities of PMEs in two banana cultivars, highly resistant or susceptible to Fusarium, were compared with each other. Furthermore, the spatial distribution of PMEs and their effect on pectin methylesterification of 10 individual homogalacturonan (HG) epitopes with different degrees of methylesterification (DMs) were also examined. The results showed that, before pathogen treatment, the resistant cultivar displayed higher PME activity than the susceptible cultivar, corresponding well to the lower level of pectin DM. A significant increase in PME expression and activity and a decrease in pectin DM were observed in the susceptible cultivar but not in the resistant cultivar when plants were wounded, which was necessary for successful infection. With the increase of PME in the wounded susceptible cultivar, the JIM5 antigen (low methyestrified HGs) increased. Forty-eight hours after pathogen infection, the PME activity and expression in the susceptible cultivar were higher than those in the resistant cultivar, while the DM was lower. In conclusion, the resistant and the susceptible cultivars differ significantly in their response to wounding. Increased PMEs and thereafter decreased DMs acompanied by increased low methylesterified HGs in the root vascular cylinder appear to play a key role in determination of banana susceptibility to Fusarium. PMID:23580752

Wound-induced pectin methylesterases enhance banana (Musa spp. AAA) susceptibility to Fusarium oxysporum f. sp. cubense.

PubMed

Ma, Li; Jiang, Shuang; Lin, Guimei; Cai, Jianghua; Ye, Xiaoxi; Chen, Houbin; Li, Minhui; Li, Huaping; Takác, Tomás; Samaj, Jozef; Xu, Chunxiang

2013-05-01

Recent studies suggest that plant pectin methylesterases (PMEs) are directly involved in plant defence besides their roles in plant development. However, the molecular mechanisms of PME action on pectins are not well understood. In order to understand how PMEs modify pectins during banana (Musa spp.)-Fusarium interaction, the expression and enzyme activities of PMEs in two banana cultivars, highly resistant or susceptible to Fusarium, were compared with each other. Furthermore, the spatial distribution of PMEs and their effect on pectin methylesterification of 10 individual homogalacturonan (HG) epitopes with different degrees of methylesterification (DMs) were also examined. The results showed that, before pathogen treatment, the resistant cultivar displayed higher PME activity than the susceptible cultivar, corresponding well to the lower level of pectin DM. A significant increase in PME expression and activity and a decrease in pectin DM were observed in the susceptible cultivar but not in the resistant cultivar when plants were wounded, which was necessary for successful infection. With the increase of PME in the wounded susceptible cultivar, the JIM5 antigen (low methyestrified HGs) increased. Forty-eight hours after pathogen infection, the PME activity and expression in the susceptible cultivar were higher than those in the resistant cultivar, while the DM was lower. In conclusion, the resistant and the susceptible cultivars differ significantly in their response to wounding. Increased PMEs and thereafter decreased DMs acompanied by increased low methylesterified HGs in the root vascular cylinder appear to play a key role in determination of banana susceptibility to Fusarium.

BIIDXI, the At4g32460 DUF642 gene, is involved in pectin methyl esterase regulation during Arabidopsis thaliana seed germination and plant development.

PubMed

Zúñiga-Sánchez, Esther; Soriano, Diana; Martínez-Barajas, Eleazar; Orozco-Segovia, Alma; Gamboa-deBuen, Alicia

2014-12-02

DUF642 proteins constitute a highly conserved family of proteins that are associated with the cell wall and are specific to spermatophytes. Transcriptome studies have suggested that members of this family are involved in seed development and germination processes. Previous in vitro studies have revealed that At4g32460- and At5g11420-encoded proteins interact with the catalytic domain of pectin methyl esterase 3 (AtPME3, which is encoded by At3g14310). PMEs play an important role in plant development, including seed germination. The aim of this study was to evaluate the function of the DUF642 gene At4g32460 during seed germination and plant development and to determine its relation to PME activity regulation. Our results indicated that the DUF642 proteins encoded by At4g32460 and At5g11420 could be positive regulators of PME activity during several developmental processes. Transgenic lines overexpressing these proteins showed increased PME activity during seed germination, and improved seed germination performance. In plants expressing At4g32460 antisense RNA, PME activity was decreased in the leaves, and the siliques were very short and contained no seeds. This phenotype was also present in the SALK_142260 and SALK_054867 lines for At4g32460. Our results suggested that the DUF642 family contributes to the complexity of the methylesterification process by participating in the fine regulation of pectin status during plant development.

Putative storage root specific promoters from cassava and yam: cloning and evaluation in transgenic carrots as a model system.

PubMed

Arango, Jacobo; Salazar, Bertha; Welsch, Ralf; Sarmiento, Felipe; Beyer, Peter; Al-Babili, Salim

2010-06-01

A prerequisite for biotechnological improvements of storage roots is the availability of tissue-specific promoters enabling high expression of transgenes. In this work, we cloned two genomic fragments, pMe1 and pDJ3S, controlling the expression of a gene with unknown function from cassava (Manihot esculenta) and of the storage protein dioscorin 3 small subunit gene from yam (Dioscorea japonica), respectively. Using beta-glucuronidase as a reporter, the activities of pMe1 and pDJ3S were evaluated in independent transgenic carrot lines and compared to the constitutive CaMV35S and the previously described cassava p15 promoters. Activities of pMe1 and pDJ3S in storage roots were assessed using quantitative GUS assays that showed pDJ3S as the most active one. To determine organ specificities, uidA transcript levels in leaves, stems and roots were measured by real-time RT-PCR analyses showing highest storage root specificity for pDJ3S. Root cross sections revealed that pMe1 was highly active in secondary xylem. In contrast, pDJ3S was active in all root tissues except for the central xylem. The expression patterns caused by the cassava p15 promoter in carrot storage roots were consistent with its previously described activities for the original storage organ. Our data demonstrate that the pDJ3S and, to a lesser extent, the pMe1 regulatory sequences represent feasible candidates to drive high and preferential expression of genes in carrot storage roots.

The medical food Souvenaid affects brain phospholipid metabolism in mild Alzheimer's disease: results from a randomized controlled trial.

PubMed

Rijpma, Anne; van der Graaf, Marinette; Lansbergen, Marieke M; Meulenbroek, Olga; Cetinyurek-Yavuz, Aysun; Sijben, John W; Heerschap, Arend; Olde Rikkert, Marcel G M

2017-07-26

Synaptic dysfunction contributes to cognitive impairment in Alzheimer's disease and may be countered by increased intake of nutrients that target brain phospholipid metabolism. In this study, we explored whether the medical food Souvenaid affects brain phospholipid metabolism in patients with Alzheimer's disease. Thirty-four drug-naive patients with mild Alzheimer's disease (Mini Mental State Examination score ≥20) were enrolled in this exploratory, double-blind, randomized controlled study. Before and after 4-week intervention with Souvenaid or an isocaloric control product, phosphorus and proton magnetic resonance spectroscopy (MRS) was performed to assess surrogate measures of phospholipid synthesis and breakdown (phosphomonoesters [PME] and phosphodiesters [PDEs]), neural integrity (N-acetyl aspartate), gliosis (myo-inositol), and choline metabolism (choline-containing compounds [tCho]). The main outcome parameters were PME and PDE signal intensities and the PME/PDE ratio. MRS data from 33 patients (60-86 years old; 42% males; Souvenaid arm n = 16; control arm n = 17) were analyzed. PME/PDE and tCho were higher after 4 weeks of Souvenaid compared with control (PME/PDE least squares [LS] mean difference [95% CI] 0.18 [0.06-0.30], p = 0.005; tCho LS mean difference [95% CI] 0.01 [0.00-0.02], p = 0.019). No significant differences were observed in the other MRS outcome parameters. MRS reveals that Souvenaid affects brain phospholipid metabolism in mild Alzheimer's disease, in line with findings in preclinical studies. Netherlands Trial Register, NTR3346 . Registered on 13 March 2012.

Worldwide Report, Arms Control.

DTIC Science & Technology

1985-10-11

active, innovative organizations—an indispensable force during the conception and start-up phase of new technologies—with heavyweight structures...This triangular coopera- tion— innovative PME [Small- and Medium-Sized Business]-big enterprises- government—is at work on the American continent, in...CSEE [Signals and Electrical Enterprises Company], and some innovative PME’s [Small- and Medium-Sized Business(es)] such as AID [expansion unknown] at

An unexpected mechanism of hydrosilylation by a silyl hydride complex of molybdenum.

PubMed

Khalimon, Andrey Y; Ignatov, Stanislav K; Simionescu, Razvan; Kuzmina, Lyudmila G; Howard, Judith A K; Nikonov, Georgii I

2012-01-16

Carbonyl hydrosilylation catalyzed by (ArN)Mo(H)(SiH(2)Ph)(PMe(3))(3) (3) is unusual in that it does not involve the expected Si-O elimination from intermediate (ArN)Mo(SiH(2)Ph)(O(i)Pr)(PMe(3))(2) (7). Instead, 7 reversibly transfers β-CH hydrogen from the alkoxide ligand to metal.

Another Crossroads? Professional Military Education Two Decades After the Goldwater-Nichols Act and the Skelton Panel. Committee Print 111-4

ERIC Educational Resources Information Center

Fenner, Lorry M.; Howard, Lee F., III; Kruse, John E.; Johnson, William S.; Hawley, Thomas E.; Crumpler, Ryan P.

2010-01-01

This report examines officer in-residence professional military education (PME) as a critical investment in the most important element of our military--people. The primary purpose of PME is to develop military officers, throughout their careers, for the rigorous intellectual demands of complex contingencies and major conflicts. This report is…

Leakage Currents in Low-Voltage PME and BME Ceramic Capacitors

NASA Technical Reports Server (NTRS)

Teverovsky, Alexander

2015-01-01

Introduction of BME capacitors to high-reliability electronics as a replacement for PME capacitors requires better understanding of changes in performance and reliability of MLCCs to set justified screening and qualification requirements. In this work, absorption and leakage currents in various lots of commercial and military grade X7R MLCCs rated to 100V and less have been measured to reveal difference in behavior of PME and BME capacitors in a wide range of voltages and temperatures. Degradation of leakage currents and failures in virgin capacitors and capacitors with introduced cracks has been studied at different voltages and temperatures during step stress highly accelerated life testing. Mechanisms of charge absorption, conduction and degradation have been discussed and a failure model in capacitors with defects suggested.

Electronic Structure and Multisite Basicity of the Pyramidal Phosphinidene-Bridged Dimolybdenum Complex [Mo2(η(5)-C5H5)(μ-κ(1):κ(1),η(5)-PC5H4)(η(6)-C6H3(t)Bu3)(CO)2(PMe3)].

PubMed

Albuerne, Isabel G; Alvarez, M Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A

2015-10-19

The title phosphinidene complex could be sequentially protonated with HBF4·OEt2 or [H(OEt2)2](BAr'4) to give the phosphido-bridged derivatives [Mo2Cp(μ-κ(1):κ(1),η(5)-HPC5H4)(η(6)-HMes*)(CO)2(PMe3)]X and then the hydrides [Mo2Cp(H)(μ-κ(1):κ(1),η(5)-HPC5H4)(η(6)-HMes*)(CO)2(PMe3)]X2 (X = BF4, BAr'4; Ar' = 3,5-C6H3(CF3)2; Mes* = 2,4,6-C6H2(t)Bu3). Density functional theory (DFT) calculations revealed that the most favored site for initial electrophilic attack is the metallocene Mo atom, but attachment of the electrophile to the phosphinidene P atom gives more stable products. This was in agreement with all other reactions investigated, which invariably involved the attachment of the added electrophile at the P site. Thus, the title compound reacted with S8 at 223 K to give the thiophosphinidene-bridged complex [Mo2Cp{μ-κ(1):κ(1),η(5)-P(S)C5H4}(η(6)-HMes*)(CO)2(PMe3)], a poorly stable molecule which reacted with MeI at room temperature to give the corresponding thiolatophosphido derivative, isolated as [Mo2Cp{μ-κ(1):κ(1),η(5)-P(SMe)C5H4}(η(6)-HMes*)(CO)2(PMe3)](BAr'4) (P-S = 2.128(4) Å) after anion exchange with Na(BAr'4). Reaction of the title compound with MeI proceeded smoothly to give the corresponding methylphosphido derivative, isolated analogously as [Mo2Cp{μ-κ(1):κ(1),η(5)-P(Me)C5H4}(η(6)-HMes*)(CO)2(PMe3)](BAr'4). The related complex [Mo2Cp{μ-κ(1):κ(1),η(5)-P(Me)C5H4}(η(6)-HMes*)(CO)2(PMe2Ph)](BAr'4) (P-C(Me) = 1.841(5) Å) could be prepared analogously from the neutral precursor [Mo2Cp{μ-κ(1):κ(1),η(5)-PC5H4}(η(6)-HMes*)(CO)2(PMe2Ph)]. In contrast, reaction of the title complex with ethylene sulfide involved opening of the C2S ring and formation of new P-C and Mo-S bonds (1.886(7) and 2.493(2) Å, respectively), with displacement of the PMe3 ligand, to give the phosphido-thiolato complex [Mo2Cp{μ-κ(2)(P,S):κ(1)P,η(5)-P(C2H4S)C5H4}(η(6)-HMes*)(CO)2]. All these derivatives of the title complex displayed an unusual trigonal pyramidal-like environment around the bridging P atom, with the added electrophile placed in the Mo2P plane as a result of the directionality of the relevant frontier orbital of the phosphinidene complex, according to DFT calculations.

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (15th, Assisi, Italy, June 29-July 4, 1991), Volume 1.

ERIC Educational Resources Information Center

Furinghetti, Fulvia, Ed.

This document, the first of three volumes, reports on the 15th annual conference of the International Group for the Psychology of Mathematics Education (PME) held in Italy 1991. Plenary addresses and speakers are: "Social Interaction and Mathematical Knowledge" (B. M. Bartolini); "Meaning: Image Schemata and Protocols" (W.…

Fire-Retardant Polymeric Additives

NASA Technical Reports Server (NTRS)

Williams, Martha K.; Smith, Trent M.

2011-01-01

Polyhydroxyamide (PHA) and polymethoxyamide (PMeOA) are fire-retardant (FR) thermoplastic polymers and have been found to be useful as an additive for imparting fire retardant properties to other compatible, thermoplastic polymers (including some elastomers). Examples of compatible flammable polymers include nylons, polyesters, and acrylics. Unlike most prior additives, PHA and PMeOA do not appreciably degrade the mechanical properties of the matrix polymer; indeed, in some cases, mechanical properties are enhanced. Also, unlike some prior additives, PHA and PMeOA do not decompose into large amounts of corrosive or toxic compounds during combustion and can be processed at elevated temperatures. PMeOA derivative formulations were synthesized and used as an FR additive in the fabrication of polyamide (PA) and polystyrene (PS) composites with notable reduction (>30 percent for PS) in peak heat release rates compared to the neat polymer as measured by a Cone Calorimeter (ASTM E1354). Synergistic effects were noted with nanosilica composites. These nanosilica composites had more than 50-percent reduction in peak heat release rates. In a typical application, a flammable thermoplastic, thermoplastic blend, or elastomer that one seeks to render flame-retardant is first dry-mixed with PHA or PMeOA or derivative thereof. The proportion of PHA or PMeOA or derivative in the mixture is typically chosen to lie between 1 and 20 weight percent. The dry blend can then be melt-extruded. The extruded polymer blend can further be extruded and/or molded into fibers, pipes, or any other of a variety of objects that may be required to be fire-retardant. The physical and chemical mechanisms which impart flame retardancy of the additive include inhibiting free-radical oxidation in the vapor phase, preventing vaporization of fuel (the polymer), and cooling through the formation of chemical bonds in either the vapor or the condensed phase. Under thermal stress, the cyclic hydroxyl/ methoxy component forms polybenzoxazole (PBO) in a reaction that absorbs heat from its surroundings. PBO under thermal stress cross-links, forming a protective char layer, which thermally insulates the polymer. Thus, the formation of the char layer further assists to extinguish the fire by preventing vaporization of the polymeric fuel.

Electronic structure of monodentate-coordinated diphosphine complexes. Photoelectron spectra of Mo(CO)[sub 5](P(CH[sub 3])[sub 2]CH[sub 2]P(CH[sub 3])[sub 2]) and Mo(CO)[sub 5](P(CH[sub 3])[sub 2]CH[sub 2]CH[sub 2]P(CH[sub 3])[sub 2])

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

Lichtenberger, D.L.; Jatcko, M.E.

1992-02-05

Photoelectron spectroscopy is used to study the electronic structure of molybdenum carbonyl complexes that contain diphosphine ligands bound to the metal through only one of the two phosphorus atoms. Photoelectron spectra are reported for Mo(CO)[sub 5]DMPE and Mo(CO)[sub 5]DMPM and compared to the spectra of Mo(CO)[sub 5]PMe[sub 3] and the corresponding free phosphine and diphosphine ligands (PMe[sub 3] is trimethylphosphine, DMPE is 1,2-bis(dimethylphosphino)ethane, and DMPM is bis(dimethylphosphino)methane). The energy splittings between the d[sup 6] metal-based ionizations of these complexes indicate that the [pi]-back-bonding ability is the same for each of these phosphine ligands and is relatively small, about 25% thatmore » of carbon monoxide. The metal-based ionizations shift only slightly to lower binding energy from the PMe[sub 3] to the DMPE to the DMPM complex due to a slightly increasing negative charge potential at the metal along this series. This would normally be interpreted as slightly increasing [sigma]-donor strength in the order PMe[sub 3] < DMPE < DMPM. However, the difference between the ionization energy of the coordinated lone pair (CLP) of the phosphine and the ionization energy of the lone pair of the free ligand indicates an opposite trend in [sigma]-donor strength with PMe[sub 3] (1.28 eV) > DMPE (1.27 eV) > DMPM (1.23 eV). The shift of the uncoordinated phosphine lone-pair ionization (ULP) of the monocoordinated diphosphine complexes, which is affected primarily by charge potential effects, reveals that the important factor is a transfer of negative charge from the uncoordinated end of the phosphine through the alkyl linkage to the coordinated phosphine. Aside from these subtle details of charge distribution, the primary conclusion is that the diphosphine ligands, DMPE and DMPM, have [sigma]-donor and [pi]-acceptor strengths extremely similar to those of PMe[sub 3].« less

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

Hartwig, J.F.

The products and mechanisms of the thermal reactions of several complexes of the general structure (PMe{sub 3}){sub 4}Ru(X)(Y) and (DMPM){sub 2}Ru(X)(Y) where X and Y are hydride, aryl, and benzyl groups, have been investigated. The mechanism of decomposition depends critically on the structure of the complex and the medium in which the thermolysis is carried out. The alkyl hydride complexes are do not react with alkane solvent, but undergo C-H activation processes with aromatic solvents by several different mechanisms. Thermolysis of (PMe{sub 3}){sub 4}Ru(Ph)(Me) or (PMe{sub 3}){sub 4}Ru(Ph){sub 2} leads to the ruthenium benzyne complex (PMe{sub 3}){sub 4}Ru({eta}{sup 2}-C{sub 6}H{submore » 4}) (1) by a mechanism which involves reversible dissociation of phosphine. In many ways its chemistry is analogous to that of early rather than late organo transition metal complexes. The synthesis, structure, variable temperature NMR spectroscopy and reactivity of ruthenium complexes containing aryloxide or arylamide ligands are reported. These complexes undergo cleavage of a P-C bond in coordinated trimethylphosphine, insertion of CO and CO{sub 2} and hydrogenolysis. Mechanistic studies on these reactions are described. The generation of a series of reactive ruthenium complexes of the general formula (PMe{sub 3}){sub 4}Ru(R)(enolate) is reported. Most of these enolates have been shown to bind to the ruthenium center through the oxygen atom. Two of the enolate complexes 8 and 9 exist in equilibrium between the O- and C-bound forms. The reactions of these compounds are reported, including reactions to form oxygen-containing metallacycles. The structure and reactivity of these ruthenium metallacycles is reported, including their thermal chemistry and reactivity toward protic acids, electrophiles, carbon monoxide, hydrogen and trimethylsilane. 243 refs., 10 tabs.« less

Chitosan-immobilized pectinolytics with novel catalytic features and fruit juice clarification potentialities.

PubMed

Irshad, Muhammad; Murtza, Aimen; Zafar, Muddassar; Bhatti, Khizar Hayat; Rehman, Abdul; Anwar, Zahid

2017-11-01

Biological macromolecules are primarily composed of complex polysaccharides that strengthen microbial growth for the production of industrially relevant enzymes. The presence of polysaccharides in the form of the disrupted cell wall and cell materials are among major challenges in the fruit juice industry. The breakdown of such biological macromolecules including cellulose and pectin is vital for the juices processing. In this background, pectinolytic enzymes including polygalacturonase (PG), pectin lyase (PL), and pectin methylesterase (PME) were isolated from Aspergillus ornatus, statistically optimized and purified via ammonium sulfate fractionation (ASF), dialysis, and Sephadex G-100 gel permeation chromatography. After passing through Sephadex G-100 column, PG, PL, and PME were 2.60-fold, 3.30-fold, and 4.52-fold purified with specific activities of 475.2U/mg, 557.1U/mg, and 205.7U/mg. The active PG, PL, and PME, each separately, were surface immobilized using various concentrations of chitosan and dextran polyaldehyde as a macromolecular crosslinking agent. Prior to exploit for juice clarification purposes, various parameters including pH, thermal and Michaelis-Menten kinetic constants of purified and chitosan-immobilized fractions were investigated. A considerable improvement in the pH and thermal profiles was recorded after immobilization. However, the negligible difference between the K m and V max values of purified free and chitosan-immobilized fractions revealed that the conformational flexibility of pectinolytics was retained as such. A significant color and turbidity reductions were recorded after 60min treatment with CTS-PG, followed by CTS-PME, and CTS-PL. It can be concluded that the clarification of apples, mango, peach, and apricot juices was greatly affected by CTS-PG, CTS-PME, and CTS-PL treatments rendering them as potential candidatures for food industry applications. Copyright © 2017 Elsevier B.V. All rights reserved.

Differential Item Functioning of the Psychological Domain of the Menopause Rating Scale.

PubMed

Monterrosa-Castro, Alvaro; Portela-Buelvas, Katherin; Oviedo, Heidi C; Herazo, Edwin; Campo-Arias, Adalberto

2016-01-01

Introduction. Quality of life could be quantified with the Menopause Rating Scale (MRS), which evaluates the severity of somatic, psychological, and urogenital symptoms in menopause. However, differential item functioning (DIF) analysis has not been applied previously. Objective . To establish the DIF of the psychological domain of the MRS in Colombian women. Methods . 4,009 women aged between 40 and 59 years, who participated in the CAVIMEC (Calidad de Vida en la Menopausia y Etnias Colombianas) project, were included. Average age was 49.0 ± 5.9 years. Women were classified in mestizo, Afro-Colombian, and indigenous. The results were presented as averages and standard deviation ( X ± SD). A p value <0.001 was considered statistically significant. Results . In mestizo women, the highest X ± SD were obtained in physical and mental exhaustion (PME) (0.86 ± 0.93) and the lowest ones in anxiety (0.44 ± 0.79). In Afro-Colombian women, an average score of 0.99 ± 1.07 for PME and 0.63 ± 0.88 for anxiety was gotten. Indigenous women obtained an increased average score for PME (1.33 ± 0.93). The lowest score was evidenced in depressive mood (0.50 ± 0.81), which is different from other Colombian women ( p < 0.001). Conclusions . The psychological items of the MRS show differential functioning according to the ethnic group, which may induce systematic error in the measurement of the construct.

Differential Item Functioning of the Psychological Domain of the Menopause Rating Scale

PubMed Central

Portela-Buelvas, Katherin; Oviedo, Heidi C.; Herazo, Edwin; Campo-Arias, Adalberto

2016-01-01

Introduction. Quality of life could be quantified with the Menopause Rating Scale (MRS), which evaluates the severity of somatic, psychological, and urogenital symptoms in menopause. However, differential item functioning (DIF) analysis has not been applied previously. Objective. To establish the DIF of the psychological domain of the MRS in Colombian women. Methods. 4,009 women aged between 40 and 59 years, who participated in the CAVIMEC (Calidad de Vida en la Menopausia y Etnias Colombianas) project, were included. Average age was 49.0 ± 5.9 years. Women were classified in mestizo, Afro-Colombian, and indigenous. The results were presented as averages and standard deviation (X ± SD). A p value <0.001 was considered statistically significant. Results. In mestizo women, the highest X ± SD were obtained in physical and mental exhaustion (PME) (0.86 ± 0.93) and the lowest ones in anxiety (0.44 ± 0.79). In Afro-Colombian women, an average score of 0.99 ± 1.07 for PME and 0.63 ± 0.88 for anxiety was gotten. Indigenous women obtained an increased average score for PME (1.33 ± 0.93). The lowest score was evidenced in depressive mood (0.50 ± 0.81), which is different from other Colombian women (p < 0.001). Conclusions. The psychological items of the MRS show differential functioning according to the ethnic group, which may induce systematic error in the measurement of the construct. PMID:27847825

New approach for papaya latex storage without virus degradation

PubMed Central

Rodrigues, Silas P.; Andrade, Josemar S.; Ventura, José A.; Fernandes, Patricia M. B.

2009-01-01

Papaya meleira virus (PMeV) is the causal agent of papaya (Carica papaya L.) sticky disease, which has been detected through analysis of its double-stranded RNA (dsRNA) genome from plant latex. In this work we demonstrate that PMeV dsRNA is protected during 25 days when latex is diluted in citrate buffer pH 5.0 (1:1 v/v) and maintained at -20ºC. At the same temperature, some protection was observed for pure latex or latex diluted in ultra-pure water. Conversely, the dsRNA was almost completely degraded after 25 days when maintained at 25ºC, indicating the need for freezing. The proper procedures to collect and store papaya latex described here will contribute to efficient and large scale use of molecular diagnosis of PMeV. PMID:24031329

Coulomb interactions in charged fluids.

PubMed

Vernizzi, Graziano; Guerrero-García, Guillermo Iván; de la Cruz, Monica Olvera

2011-07-01

The use of Ewald summation schemes for calculating long-range Coulomb interactions, originally applied to ionic crystalline solids, is a very common practice in molecular simulations of charged fluids at present. Such a choice imposes an artificial periodicity which is generally absent in the liquid state. In this paper we propose a simple analytical O(N(2)) method which is based on Gauss's law for computing exactly the Coulomb interaction between charged particles in a simulation box, when it is averaged over all possible orientations of a surrounding infinite lattice. This method mitigates the periodicity typical of crystalline systems and it is suitable for numerical studies of ionic liquids, charged molecular fluids, and colloidal systems with Monte Carlo and molecular dynamics simulations.

Proceedings of the International Conference on the Psychology of Mathematics Education (PME) (11th, Montreal, Canada, July 19-25, 1987). Volumes I-III.

ERIC Educational Resources Information Center

Bergeron, Jacques C., Ed.; And Others

The Proceedings of PME-XI has been published in three separate volumes because of the large total of 161 individual conference papers reported. Volume I contains four plenary papers, all on the subject of "constructivism," and 44 commented papers arranged under 4 themes. Volume II contains 56 papers (39 commented; 17 uncommented)…

Proceedings of the International Conference for the Psychology of Mathematics Education (PME) (18th, Lisbon, Portugal, July 29-August 3, 1994). Volumes I-IV.

ERIC Educational Resources Information Center

da Ponte, Joao Pedro, Ed.; Matos, Joao Filipe, Ed.

The Proceedings of PME-XVIII have been published in four separate volumes because of the large number of individual conference papers reported. Volume I contains brief reports for 11 Working Groups and 8 Discussion Groups, 55 "Short Oral Communications," 28 Posters, 5 Plenary Panel reports, and 4 Plenary Session reports. Volume II…

Beyond Bloom, Memorization, and Regurgitation: Forging the Path to a 21st Century PME

DTIC Science & Technology

2013-12-04

due in large part to the rapid changes of technology , rise in hostile nonstate actors, and globalization. However, the Joint Force possesses a combat...procedures, and policies while innovatively employing new technologies .”35 With senior leaders pushing to address inefficiencies, advocates for improved...resident PME staffs, mostly military personnel without academic credentials, comprise the core faculty responsible for writing and executing

Fast Transients: Closing the Loop on Air Force Professional Military Education

DTIC Science & Technology

2013-02-19

esprit de corps, and offer experiential leadership opportunities unique to the military.5 Since Colonel Ritchey’s inception, technological advances have...the technology that delivers it, and while PME students and instructors will be geographically separated, it is important to note that the... technology of distance learning should not replace the instructor. Hence, any PME distance learning courseware must be more than a fire-and-forget system. As

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (25th, Utrecht, The Netherlands, July 12-17, 2001). Volumes 1-4.

ERIC Educational Resources Information Center

van den Heuvel-Panhuizen, Marja, Ed.

This document contains the proceedings of the 25th annual Conference of the International Group for the Psychology of Mathematics Education (PME). It features plenary lectures, research forums, discussion groups, working sessions, short oral communications, and poster presentations. Papers in Volume 1 include: (1) "The P in PME: Progress and…

Ring Current Dynamics in Moderate and Strong Storms: Comparative Analysis of TWINS and IMAGE/HENA Data with the Comprehensive Ring Current Model

NASA Technical Reports Server (NTRS)

Buzulukova, N.; Fok, M.-C.; Goldstein, J.; Valek, P.; McComas, D. J.; Brandt, P. C.

2010-01-01

We present a comparative study of ring current dynamics during strong and moderate storms. The ring current during the strong storm is studied with IMAGE/HENA data near the solar cycle maximum in 2000. The ring current during the moderate storm is studied using energetic neutral atom (ENA) data from the Two Wide-Angle Imaging Neutral- Atom Spectrometers (TWINS) mission during the solar minimum in 2008. For both storms, the local time distributions of ENA emissions show signatures of postmidnight enhancement (PME) during the main phases. To model the ring current and ENA emissions, we use the Comprehensive Ring Current Model (CRCM). CRCM results show that the main-phase ring current pressure peaks in the premidnight-dusk sector, while the most intense CRCM-simulated ENA emissions show PME signatures. We analyze two factors to explain this difference: the dependence of charge-exchange cross section on energy and pitch angle distributions of ring current. We find that the IMF By effect (twisting of the convection pattern due to By) is not needed to form the PME. Additionally, the PME is more pronounced for the strong storm, although relative shielding and hence electric field skewing is well developed for both events.

On the pH Dependence of the Potential of Maximum Entropy of Ir(111) Electrodes.

PubMed

Ganassin, Alberto; Sebastián, Paula; Climent, Víctor; Schuhmann, Wolfgang; Bandarenka, Aliaksandr S; Feliu, Juan

2017-04-28

Studies over the entropy of components forming the electrode/electrolyte interface can give fundamental insights into the properties of electrified interphases. In particular, the potential where the entropy of formation of the double layer is maximal (potential of maximum entropy, PME) is an important parameter for the characterization of electrochemical systems. Indeed, this parameter determines the majority of electrode processes. In this work, we determine PMEs for Ir(111) electrodes. The latter currently play an important role to understand electrocatalysis for energy provision; and at the same time, iridium is one of the most stable metals against corrosion. For the experiments, we used a combination of the laser induced potential transient to determine the PME, and CO charge-displacement to determine the potentials of zero total charge, (E PZTC ). Both PME and E PZTC were assessed for perchlorate solutions in the pH range from 1 to 4. Surprisingly, we found that those are located in the potential region where the adsorption of hydrogen and hydroxyl species takes place, respectively. The PMEs demonstrated a shift by ~30 mV per a pH unit (in the RHE scale). Connections between the PME and electrocatalytic properties of the electrode surface are discussed.

Arabidopsis phyllotaxis is controlled by the methyl-esterification status of cell-wall pectins.

PubMed

Peaucelle, Alexis; Louvet, Romain; Johansen, Jorunn N; Höfte, Herman; Laufs, Patrick; Pelloux, Jérome; Mouille, Grégory

2008-12-23

Plant organs are produced from meristems in a characteristic pattern. This pattern, referred to as phyllotaxis, is thought to be generated by local gradients of an information molecule, auxin. Some studies propose a key role for the mechanical properties of the cell walls in the control of organ outgrowth. A major cell-wall component is the linear alpha-1-4-linked D-GalAp pectic polysaccharide homogalacturonan (HG), which plays a key role in cell-to-cell cohesion. HG is deposited in the cell wall in a highly (70%-80%) methyl-esterified form and is subsequently de-methyl-esterified by pectin methyl-esterases (PME, EC 3.1.1.11). PME activity is itself regulated by endogenous PME inhibitor (PMEI) proteins. PME action modulates cell-wall-matrix properties and plays a role in the control of cell growth. Here, we show that the formation of flower primordia in the Arabidopsis shoot apical meristem is accompanied by the de-methyl-esterification of pectic polysaccharides in the cell walls. In addition, experimental perturbation of the methyl-esterification status of pectins within the meristem dramatically alters the phyllotactic pattern. These results demonstrate that regulated de-methyl-esterification of pectins is a key event in the outgrowth of primordia and possibly also in phyllotactic patterning.

Influence of reaction condition on viscosity of polyurethane modified epoxy based on glycerol monooleate

NASA Astrophysics Data System (ADS)

Triwulandari, Evi; Ramadhan, Mohammad Kemilau; Ghozali, Muhammad

2017-01-01

Polyurethane modified epoxy based on glycerol monooleate (PME-GMO) was synthesized. GMO as polyol for synthesis of PME-GMO was synthesized via Fisher Esterification between oleic acid from palm oil and glycerol by using sulfuric acid as catalyst with time variation i.e. 3, 4, 5 and 6 hours at 160°C. Characterizations of GMO were carried out by analysis of acid number, hydroxyl value and FTIR. The data show that the conversion of oleic acid to ester compound is directly proportional with the increasing of reaction time but the enhancement is not significant after 3 hours. Furthermore, GMO product was used as polyol for modification of epoxy with polyurethane. Modification of epoxy with polyurethane was performed by reacted epoxy, tolonate and GMO simultaneously in one step. In this research, the reaction condition was varied i.e. time reaction (0.5; 1; 1.5; 2; 2.5 hours), composition of polyurethane used (10%, 20% toward epoxy) and rasio of tolonate and GMO (NCO/OH ratio) as component of polyurethane (1.5 and 2.5). Characterization of polyurethane modified epoxy based on glycerol (PME-GMO) was conducted by viscosity and FTIR analysis. The viscosity of PME-GMO increased with increasing of reaction time, polyurethane composition and NCO/OH ratio.

Rapid sampling of stochastic displacements in Brownian dynamics simulations with stresslet constraints

NASA Astrophysics Data System (ADS)

Fiore, Andrew M.; Swan, James W.

2018-01-01

Brownian Dynamics simulations are an important tool for modeling the dynamics of soft matter. However, accurate and rapid computations of the hydrodynamic interactions between suspended, microscopic components in a soft material are a significant computational challenge. Here, we present a new method for Brownian dynamics simulations of suspended colloidal scale particles such as colloids, polymers, surfactants, and proteins subject to a particular and important class of hydrodynamic constraints. The total computational cost of the algorithm is practically linear with the number of particles modeled and can be further optimized when the characteristic mass fractal dimension of the suspended particles is known. Specifically, we consider the so-called "stresslet" constraint for which suspended particles resist local deformation. This acts to produce a symmetric force dipole in the fluid and imparts rigidity to the particles. The presented method is an extension of the recently reported positively split formulation for Ewald summation of the Rotne-Prager-Yamakawa mobility tensor to higher order terms in the hydrodynamic scattering series accounting for force dipoles [A. M. Fiore et al., J. Chem. Phys. 146(12), 124116 (2017)]. The hydrodynamic mobility tensor, which is proportional to the covariance of particle Brownian displacements, is constructed as an Ewald sum in a novel way which guarantees that the real-space and wave-space contributions to the sum are independently symmetric and positive-definite for all possible particle configurations. This property of the Ewald sum is leveraged to rapidly sample the Brownian displacements from a superposition of statistically independent processes with the wave-space and real-space contributions as respective covariances. The cost of computing the Brownian displacements in this way is comparable to the cost of computing the deterministic displacements. The addition of a stresslet constraint to the over-damped particle equations of motion leads to a stochastic differential algebraic equation (SDAE) of index 1, which is integrated forward in time using a mid-point integration scheme that implicitly produces stochastic displacements consistent with the fluctuation-dissipation theorem for the constrained system. Calculations for hard sphere dispersions are illustrated and used to explore the performance of the algorithm. An open source, high-performance implementation on graphics processing units capable of dynamic simulations of millions of particles and integrated with the software package HOOMD-blue is used for benchmarking and made freely available in the supplementary material (ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-148-012805)

Proceedings of the International Conference on the Psychology of Mathematics Education (PME) (17th, Tsukuba, Japan, July 18-23, 1993). Volumes I-III.

ERIC Educational Resources Information Center

Hirabayashi, Ichiei, Ed.; And Others

The Proceedings of PME-XVII has been published in three volumes because of the large number of papers presented at the conference. Volume I contains a brief Plenary Panel report, 4 full-scale Plenary Addresses, the brief reports of 10 Working Groups and 4 Discussion Groups, and a total of 23 Research Reports grouped under 4 themes. Volume II…

Extended Deterrence: Taking Stock of Current Policy and Updating the Research and PME Agendas

DTIC Science & Technology

2014-08-01

Conference and Venue The INSS “Extended Deterrence: Taking Stock of Current policy and Updating the Research and PME Agendas” workshop took place...Force Institute for National Security Studies ( INSS ) which is sponsored by the Air Force Strategic Plans and Policy Division (A5XP). Subject...emerging strategic environment? INSS anticipated that the discussion would be influenced by current developments such as: • The Russian incursion

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education with the North American Chapter 12th PME-NA Conference (14th, Mexico, July 15-20, 1990), Volume 2.

ERIC Educational Resources Information Center

Booker, George, Ed.; Cobb, Paul, Ed.; de Mendicuti, Teresa N., Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following research papers: "Children's Connections among Representations of Mathematical Ideas" (A. Alston & C.A. Maher); "Algebraic Syntax Errors: A Study with Secondary School Children" (A. Avila, F. Garcia, & T.…

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education with the North American Chapter 12th PME-NA Conference (14th, Mexico, July 15-20, 1990), Volume 3.

ERIC Educational Resources Information Center

Booker, George, Ed.; Cobb, Paul, Ed.; de Mendicuti, Teresa N.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) contains the following research papers: "The Construct Theory of Rational Numbers: Toward a Semantic Analysis" (M. Behr & G. Harel); "Reflections on Dealing: An Analysis of One Child's Interpretations" (G. Davis); "About…

Tandem mass spectrometric analysis of aspergillus niger pectin methylesterase: mode of action on fully methyl-esterified oligogalacturonates.

PubMed

Kester, H C; Benen, J A; Visser, J; Warren, M E; Orlando, R; Bergmann, C; Magaud, D; Anker, D; Doutheau, A

2000-03-01

The substrate specificity and the mode of action of Aspergillus niger pectin methylesterase (PME) was determined using both fully methyl-esterified oligogalacturonates with degrees of polymerization (DP) 2-6 and chemically synthesized monomethyl trigalacturonates. The enzymic activity on the different substrates and a preliminary characterization of the reaction products were performed by using high-performance anion-exchange chromatography at neutral pH. Electrospray ionization tandem MS (ESI-MS/MS) was used to localize the methyl esters on the (18)O-labelled reaction products during the course of the enzymic reaction. A. niger PME is able to hydrolyse the methyl esters of fully methyl-esterified oligogalacturonates with DP 2, and preferentially hydrolyses the methyl esters located on the internal galacturonate residues, followed by hydrolysis of the methyl esters towards the reducing end. This PME is unable to hydrolyse the methyl ester of the galacturonate moiety at the non-reducing end.

Effects of temperature, ultraviolet radiation and pectin methyl esterase on aerobic methane release from plant material.

PubMed

Bruhn, D; Mikkelsen, T N; Obro, J; Willats, W G T; Ambus, P

2009-11-01

This study examines the effects of different irradiance types on aerobic methane (CH(4)) efflux rates from terrestrial plant material. Furthermore, the role of the enzyme pectin methyl esterase (PME) on CH(4) efflux potential was also examined. Different types of plant tissue and purified pectin were incubated in glass vials with different combinations of irradiation and/or temperature. Purified dry pectin was incubated in solution, and with or without PME. Before and after incubation, the concentration of CH(4) was measured with a gas chromatograph. Rates of CH(4) emission were found to depend exponentially on temperature and linearly on UV-B irradiance. UV-B had a greater stimulating effect than UV-A, while visible light had no effect on emission rates. PME was found to substantially reduce the potential for aerobic CH(4) emissions upon demethylation of pectin.

What is the best bonding model of the (σ-H-BR) species bound to a transition metal? Bonding analysis in complexes [(H)2Cl(PMe3)2M(σ-H-BR)] (M = Fe, Ru, Os).

PubMed

Pandey, Krishna K

2012-03-21

Density Functional Theory calculations have been performed for the σ-hydroboryl complexes of iron, ruthenium and osmium [(H)(2)Cl(PMe(3))(2)M(σ-H-BR)] (M = Fe, Ru, Os; R = OMe, NMe(2), Ph) at the BP86/TZ2P/ZORA level of theory in order to understand the interactions between metal and HBR ligands. The calculated geometries of the complexes [(H)(2)Cl(PMe(3))(2)Ru(HBNMe(2))], [(H)(2)Cl(PMe(3))(2)Os(HBR)] (R = OMe, NMe(2)) are in excellent agreement with structurally characterized complexes [(H)(2)Cl(P(i)Pr(3))(2)Os(σ-H-BNMe(2))], [(H)(2)Cl(P(i)Pr(3))(2)Os{σ-H-BOCH(2)CH(2)OB(O(2)CH(2)CH(2))}] and [(H)(2)Cl(P(i)Pr(3))(2)Os(σ-H-BNMe(2))]. The longer calculated M-B bond distance in complex [(H)(2)Cl(PMe(3))(2)M(σ-H-BNMe(2))] are due to greater B-N π bonding and as a result, a weaker M-B π-back-bonding. The B-H2 bond distances reveal that (i) iron complexes contain bis(σ-borane) ligand, (ii) ruthenium complexes contain (σ-H-BR) ligands with a stretched B-H2 bond, and (iii) osmium complexes contain hydride (H2) and (σ-H-BR) ligands. The H-BR ligands in osmium complexes are a better trans-directing ligand than the Cl ligand. Values of interaction energy, electrostatic interaction, orbital interaction, and bond dissociation energy for interactions between ionic fragments are very large and may not be consistent with M-(σ-H-BR) bonding. The EDA as well as NBO and AIM analysis suggest that the best bonding model for the M-σ-H-BR interactions in the complexes [(H)(2)Cl(PMe(3))(2)M(σ-H-BR)] is the interaction between neutral fragments [(H)(2)Cl(PMe(3))(2)M] and [σ-H-BR]. This becomes evident from the calculated values for the orbital interactions. The electron configuration of the fragments which is shown for C in Fig. 1 experiences the smallest change upon the M-σ-H-BR bond formation. Since model C also requires the least amount of electronic excitation and geometry changes of all models given by the ΔE(prep) values, it is clearly the most appropriate choice of interacting fragments. The π-bonding contribution is 14-22% of the total orbital contribution.

Electronic communication in phosphine substituted bridged dirhenium complexes - clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-bridges.

PubMed

Li, Yan; Blacque, Olivier; Fox, Thomas; Luber, Sandra; Polit, Walther; Winter, Rainer F; Venkatesan, Koushik; Berke, Heinz

2016-04-07

The mononuclear rhenium carbyne complex trans-[Re(C[triple bond, length as m-dash]CSiMe3)([triple bond, length as m-dash]C-Me)(PMe3)4][PF6] (2) was prepared in 90% yield by heating a mixture of the dinitrogen complex trans-[ReCl(N2)(PMe3)4] (1), TlPF6, and an excess of HC[triple bond, length as m-dash]CSiMe3. 2 could be deprotonated with KOtBu to the vinylidene complex trans-[Re(C[triple bond, length as m-dash]CSiMe3)([double bond, length as m-dash]C[double bond, length as m-dash]CH2)(PMe3)4] (3) in 98% yield. Oxidation of 3 with 1.2 equiv. of [Cp2Fe][PF6] at -78 °C gave the Cβ-C'β coupled dinuclear rhenium biscarbyne complex trans-[(Me3SiC[triple bond, length as m-dash]C)(PMe3)4Re[triple bond, length as m-dash]C-CH2-CH2-C[triple bond, length as m-dash]Re(PMe3)4(C[triple bond, length as m-dash]CSiMe3)][PF6]2 (5) in 92% yield. Deprotonation of 5 with an excess of KOtBu in THF produced the diamagnetic trans-[(Me3SiC[triple bond, length as m-dash]C)(PMe3)4Re[double bond, length as m-dash]C[double bond, length as m-dash]CH-CH[double bond, length as m-dash]C[double bond, length as m-dash]Re(PMe3)4(C[triple bond, length as m-dash]CSiMe3)] complex (E-6(S)) in 87% yield with an E-butadienediylidene bridge. Density functional theory (DFT) calculations of E-6(S) confirmed its singlet ground state. The Z-form of 6 (Z-6(S)) could not be observed, which is in accord with its DFT calculated 17.8 kJ mol(-1) higher energy. Oxidation of E-6 with 2 equiv. of [Cp2Fe][PF6] resulted in the stable diamagnetic dicationic trans-[(Me3SiC[triple bond, length as m-dash]C)(PMe3)4Re[triple bond, length as m-dash]C-CH[double bond, length as m-dash]CH-C[triple bond, length as m-dash]Re(PMe3)4(C[triple bond, length as m-dash]CSiMe3)][PF6]2 complex (E-6[PF6]2) with an ethylenylidene dicarbyne structure of the bridge. The paramagnetic mixed-valence (MV) complex E-6[PF6] was obtained by comproportionation of E-6(S) and E-6[PF6]2 or by oxidation of E-6(S) with 1 equiv. of [Cp2Fe][PF6]. The dicationic trans-[(Me3SiC[triple bond, length as m-dash]C)(PMe3)4Re[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C-C[triple bond, length as m-dash]Re(PMe3)4(C[triple bond, length as m-dash]CSiMe3)][PF6]2 (7[PF6]2) complex, attributed a butynedi(triyl) bridge structure, was obtained by deprotonation of E-6[PF6]2 with KOtBu followed by oxidation with 2 equiv. of [Cp2Fe][PF6]. The neutral complex 7 could be accessed best by reduction of 7[PF6]2 with KH in the presence of 18-crown-6. According to DFT calculations 7 possesses two equilibrating electronic states: diamagnetic 7(S) and triplet 7(F) with ferromagnetically coupled spins. The latter is calculated to be 5.2 kcal mol(-1) lower in energy than 7(S). There is experimental evidence that 7(S) prevails in solution. 7 could not be isolated in the crystalline state and is unstable transforming mainly by H-abstraction to give E-6(S). UV-Vis-NIR spectroscopy for the dinuclear rhenium complexes E-6(S), E-6[PF6] and E-6[PF6]2, as well as EPR spectroscopic and variable-temperature magnetization measurements for the MV complex E-6[PF6] were also conducted. Spectro-electrochemical reduction studies on 7[PF6]2 allowed the characterization of the mono- and direduced forms of 7(+) and 7 by means of IR- and UV-Vis-NIR-spectroscopy and revealed the chemical fate of the higher reduced form.

Common arc method for diffraction pattern orientation.

PubMed

Bortel, Gábor; Tegze, Miklós

2011-11-01

Very short pulses of X-ray free-electron lasers opened the way to obtaining diffraction signal from single particles beyond the radiation dose limit. For three-dimensional structure reconstruction many patterns are recorded in the object's unknown orientation. A method is described for the orientation of continuous diffraction patterns of non-periodic objects, utilizing intensity correlations in the curved intersections of the corresponding Ewald spheres, and hence named the common arc orientation method. The present implementation of the algorithm optionally takes into account Friedel's law, handles missing data and is capable of determining the point group of symmetric objects. Its performance is demonstrated on simulated diffraction data sets and verification of the results indicates a high orientation accuracy even at low signal levels. The common arc method fills a gap in the wide palette of orientation methods. © 2011 International Union of Crystallography

Short-term administration of uridine increases brain membrane phospholipids precursors in healthy adults: a 31-phosphorus magnetic resonance spectroscopy study at 4T

PubMed Central

Agarwal, Nivedita; Sung, Young-Hoon; Jensen, J Eric; daCunha, Grace; Harper, David; Olson, David; Renshaw, Perry F

2010-01-01

Objectives Altered metabolism of membrane phospholipids has been implicated in bipolar disorder. In humans, uridine is an important precursor of cytidine diphosphate (CDP)-choline, which plays a critical role in phospholipid synthesis and is currently being evaluated as a potential treatment for bipolar depression. Methods A total of 17 healthy males (mean age ± SD: 32.73 ± 7.2 years; range: 21.8- 46.4 years) were enrolled in this study. Subjects underwent a 31-phosphorus magnetic resonance spectroscopy (31P-MRS) acquisition at baseline and then again after seven days of either 2 g of uridine or placebo administration. A two-dimensional chemical shift imaging 31P-MRS acquisition collected spectral data from a 4 × 4 cluster of voxels acquired in the axial plane encompassing the subcortical structures as well as frontaltemporal cortical gray and white matter. The slab thickness was 3 cm and the approximate total volume of brain sampled was 432 cm3. The spectra obtained were analyzed using a fully automated in-house fitting algorithm. A population-averaged generalized estimating equation was used to evaluate changes both in phosphomonoesters (PME) [phosphocholine (PCho) and phosphoethanolamine (PEtn)] and phosphodiesters (PDE) [glycerophosphocholine (GPCho) and glycerophosphethanolamine (GPEtn)]. Metabolite ratios were reported with respect to the total integrated 31P resonance area. Results The uridine group had significantly increased total PME and PEtn levels over the one-week period [6.32% and 7.17% for PME and PEtn, respectively (p < 0.001)]. Other metabolite levels such as PCho, PDE, GPEtn and GPCho showed no significant changes following either uridine or placebo (all p > 0.05). Conclusions This is the first study to report a direct effect of uridine on membrane phospholipid precursors in healthy adults using 31P-MRS. Sustained administration of uridine appears to increase PME in healthy subjects. Further investigation is required to clarify the effects of uridine in disorders with altered phospholipid metabolism such as bipolar disorder. PMID:21176029

Military Periodicals.

DTIC Science & Technology

1983-05-01

4401 Vine Grove Road Fort Knox, Kentucky 40121 Telephone: (502) 942-8624 Editor-in-Chief: MAJ C. R. Steiner , Jr. $10.00 Army (M) Association...Wehrkunde) Verlag Europaische Wehrkunde Gmb H Herzog- Rudolf -Str. 1 8000 Munich 22 West Germany Telephone: (089) 293883 Editor: Ewald Heinrich von

Frequency of dosage prescribing medication errors associated with manual prescriptions for very preterm infants.

PubMed

Horri, J; Cransac, A; Quantin, C; Abrahamowicz, M; Ferdynus, C; Sgro, C; Robillard, P-Y; Iacobelli, S; Gouyon, J-B

2014-12-01

The risk of dosage Prescription Medication Error (PME) among manually written prescriptions within 'mixed' prescribing system (computerized physician order entry (CPOE) + manual prescriptions) has not been previously assessed in neonatology. This study aimed to evaluate the rate of dosage PME related to manual prescriptions in the high-risk population of very preterm infants (GA < 33 weeks) in a mixed prescription system. The study was based on a retrospective review of a random sample of manual daily prescriptions in two neonatal intensive care units (NICU) A and B, located in different French University hospitals (Dijon and La Reunion island). Daily prescription was defined as the set of all drugs manually prescribed on a single day for one patient. Dosage error was defined as a deviation of at least ±10% from the weight-appropriate recommended dose. The analyses were based on the assessment of 676 manually prescribed drugs from NICU A (58 different drugs from 93 newborns and 240 daily prescriptions) and 354 manually prescribed drugs from NICU B (73 different drugs from 131 newborns and 241 daily prescriptions). The dosage error rate per 100 manually prescribed drugs was similar in both NICU: 3·8% (95% CI: 2·5-5·6%) in NICU A and 3·1% (95% CI: 1·6-5·5%) in NICU B (P = 0·54). Among all the 37 identified dosage errors, the over-dosing was almost as frequent as the under-dosing (17 and 20 errors, respectively). Potentially severe dosage errors occurred in a total of seven drug prescriptions. None of the dosage PME was recorded in the corresponding medical files and information on clinical outcome was not sufficient to identify clinical conditions related to dosage PME. Overall, 46·8% of manually prescribed drugs were off label or unlicensed, with no significant differences between prescriptions with or without dosage error. The risk of a dosage PME increased significantly if the drug was included in the CPOE system but was manually prescribed (OR = 3·3; 95% CI: 1·6-7·0, P < 0·001). The presence of dosage PME in the manual prescriptions written within mixed prescription systems suggests that manual prescriptions should be totally avoided in neonatal units. © 2014 John Wiley & Sons Ltd.

United States Special Operations Command Professional Military Education

DTIC Science & Technology

2013-12-01

Performance and potential are the alchemy of this growth, but nothing ensures that they are properly prepared leaders more than the care given to the...for Army Special Operations officers. This is in line with this project’s research question and the proposal for a SOCOM holistic approach to PME. 4...level PME as “sending a doctor to a dental academy.”36 F. KNOWLEDGE, SKILLS, AND ABILITIES Question Three asked which specific knowledge, skills

Analysis of a Professional Officer Master’s Degree Program.

DTIC Science & Technology

1986-04-01

another source to convince the officer that he must have a masters For career success . The most powerful and understood form of communication to an...officer of the importance of any factor For career success is how it affects promotions. To determine if a master’s degree is important to career success , one...PME. Most Air Force officers know PME is vitally impor- tant to fulfilling professional education requirements and career success . Therefore, when

The ectopic expression of a pectin methyl esterase inhibitor increases pectin methyl esterification and limits fungal diseases in wheat.

PubMed

Volpi, Chiara; Janni, Michela; Lionetti, Vincenzo; Bellincampi, Daniela; Favaron, Francesco; D'Ovidio, Renato

2011-09-01

Cell wall pectin methyl esterification can influence plant resistance because highly methyl-esterified pectin can be less susceptible to the hydrolysis by pectic enzymes such as fungal endopolygalacturonases (PG). Pectin is secreted into the cell wall in a highly methyl-esterified form and, here, is de-methyl esterified by pectin methyl esterase (PME). The activity of PME is controlled by specific protein inhibitors called PMEI; consequently, an increased inhibition of PME by PMEI might modify the pectin methyl esterification. In order to test the possibility of improving wheat resistance by modifying the methyl esterification of pectin cell wall, we have produced durum wheat transgenic lines expressing the PMEI from Actinidia chinensis (AcPMEI). The expression of AcPMEI endows wheat with a reduced endogenous PME activity, and transgenic lines expressing a high level of the inhibitor showed a significant increase in the degree of methyl esterification. These lines showed a significant reduction of disease symptoms caused by the fungal pathogens Bipolaris sorokiniana or Fusarium graminearum. This increased resistance was related to the impaired ability of these fungal pathogens to grow on methyl-esterified pectin and to a reduced activity of the fungal PG to hydrolyze methyl-esterified pectin. In addition to their importance for wheat improvement, these results highlight the primary role of pectin despite its low content in the wheat cell wall.

Rice pectin methylesterase inhibitor28 (OsPMEI28) encodes a functional PMEI and its overexpression results in a dwarf phenotype through increased pectin methylesterification levels.

PubMed

Nguyen, Hong Phuong; Jeong, Ho Young; Jeon, Seung Ho; Kim, Donghyuk; Lee, Chanhui

2017-01-01

Pectin methylesterases (PMEs, EC 3.1.1.11) belonging to carbohydrate esterase family 8 cleave the ester bond between a galacturonic acid and an methyl group and the resulting change in methylesterification level plays an important role during the growth and development of plants. Optimal pectin methylesterification status in each cell type is determined by the balance between PME activity and post-translational PME inhibition by PME inhibitors (PMEIs). Rice contains 49 PMEIs and none of them are functionally characterized. Genomic sequence analysis led to the identification of rice PMEI28 (OsPMEI28). Recombinant OsPMEI28 exhibited inhibitory activity against commercial PME protein with the highest activities detected at pH 8.5. Overexpression of OsPMEI28 in rice resulted in an increased level of cell wall bound methylester groups and differential changes in the composition of cell wall neutral monosaccharides and lignin content in culm tissues. Consequently, transgenic plants overexpressing OsPMEI28 exhibited dwarf phenotypes and reduced culm diameter. Our data indicate that OsPMEI28 functions as a critical structural modulator by regulating the degree of pectin methylesterification and that an impaired status of pectin methylesterification affects physiochemical properties of the cell wall components and causes abnormal cell extensibility in rice culm tissues. Copyright © 2016 Elsevier GmbH. All rights reserved.

High-throughput screening of Erwinia chrysanthemi pectin methylesterase variants using carbohydrate microarrays.

PubMed

Øbro, Jens; Sørensen, Iben; Derkx, Patrick; Madsen, Christian T; Drews, Martin; Willer, Martin; Mikkelsen, Jørn D; Willats, William G T

2009-04-01

Pectin methylesterases (PMEs) catalyse the removal of methyl esters from the homogalacturonan (HG) backbone domain of pectin, a ubiquitous polysaccharide in plant cell walls. The degree of methyl esterification (DE) impacts upon the functional properties of HG within cell walls and plants produce numerous PMEs that act upon HG in muro. Many microbial plant pathogens also produce PMEs, the activity of which renders HG more susceptible to cleavage by pectin lyase and polygalacturonase enzymes and hence aids cell wall degradation. We have developed a novel microarray-based approach to investigate the activity of a series of variant enzymes based on the PME from the important pathogen Erwinia chrysanthemi. A library of 99 E. chrysanthemi PME mutants was created in which seven amino acids were altered by various different substitutions. Each mutant PME was incubated with a highly methyl esterified lime pectin substrate and, after digestion the enzyme/substrate mixtures were printed as microarrays. The loss of activity that resulted from certain mutations was detected by probing arrays with a mAb (JIM7) that preferentially binds to HG with a relatively high DE. Active PMEs therefore resulted in diminished JIM7 binding to the lime pectin substrate, whereas inactive PMEs did not. Our findings demonstrate the feasibility of our approach for rapidly testing the effects on PME activity of substituting a wide variety of amino acids at different positions.

The rational design of a Au(I) precursor for focused electron beam induced deposition

PubMed Central

Marashdeh, Ali; Tiesma, Thiadrik; van Velzen, Niels J C; Harder, Sjoerd; Havenith, Remco W A; De Hosson, Jeff T M

2017-01-01

Au(I) complexes are studied as precursors for focused electron beam induced processing (FEBIP). FEBIP is an advanced direct-write technique for nanometer-scale chemical synthesis. The stability and volatility of the complexes are characterized to design an improved precursor for pure Au deposition. Aurophilic interactions are found to play a key role. The short lifetime of ClAuCO in vacuum is explained by strong, destabilizing Au–Au interactions in the solid phase. While aurophilic interactions do not affect the stability of ClAuPMe3, they leave the complex non-volatile. Comparison of crystal structures of ClAuPMe3 and MeAuPMe3 shows that Au–Au interactions are much weaker or partially even absent for the latter structure. This explains its high volatility. However, MeAuPMe3 dissociates unfavorably during FEBIP, making it an unsuitable precursor. The study shows that Me groups reduce aurophilic interactions, compared to Cl groups, which we attribute to electronic rather than steric effects. Therefore we propose MeAuCO as a potential FEBIP precursor. It is expected to have weak Au–Au interactions, making it volatile. It is stable enough to act as a volatile source for Au deposition, being stabilized by 6.5 kcal/mol. Finally, MeAuCO is likely to dissociate in a single step to pure Au. PMID:29354346

Pectin methyl esterases and pectins in normal and hyperhydric shoots of carnation cultured in vitro.

PubMed

Saher, Shady; Piqueras, Abel; Hellin, Eladio; Olmos, Enrique

2005-02-01

Control and hyperhydric micropropagated plantlets from three carnation cultivars have been used to study their pectin composition and the activity of pectin methyl esterases (PMEs; EC 3.1.1.11). Pectins are a highly heterogeneous group of polymers that contribute to cell adhesion, cell wall architecture, and cell wall mechanical strength. Pectins control cell wall porosity and cell wall ionic status and are implicated in intercellular space development. The degree of esterification of pectins is controlled by the activity of cell wall PMEs; their different actions can affect the properties of the cell wall, which have been considered important with respect to controlling the development of hyperhydricity. The total pectins of hyperhydric leaves of the three varieties were significantly reduced in comparison with controls. The pectate fraction was significantly increased in hyperhydric leaves of all varieties while soluble pectins and protopectins were significantly lower. The PME activity of hyperhydric leaves was higher (4-10 times) compared to controls of the three varieties. Isoelectric focusing of PME isozymes revealed the presence of three isoforms; neutral PME activity was the major isozyme in control and hyperhydric leaves of the three varieties, whilst a decrease in the activity of the acidic isoforms was observed in hyperhydric leaves. The different PME activities could regulate some of the structural changes related to hyperhydricity in micropropagated carnation plants.

The rational design of a Au(I) precursor for focused electron beam induced deposition.

PubMed

Marashdeh, Ali; Tiesma, Thiadrik; van Velzen, Niels J C; Harder, Sjoerd; Havenith, Remco W A; De Hosson, Jeff T M; van Dorp, Willem F

2017-01-01

Au(I) complexes are studied as precursors for focused electron beam induced processing (FEBIP). FEBIP is an advanced direct-write technique for nanometer-scale chemical synthesis. The stability and volatility of the complexes are characterized to design an improved precursor for pure Au deposition. Aurophilic interactions are found to play a key role. The short lifetime of ClAuCO in vacuum is explained by strong, destabilizing Au-Au interactions in the solid phase. While aurophilic interactions do not affect the stability of ClAuPMe 3 , they leave the complex non-volatile. Comparison of crystal structures of ClAuPMe 3 and MeAuPMe 3 shows that Au-Au interactions are much weaker or partially even absent for the latter structure. This explains its high volatility. However, MeAuPMe 3 dissociates unfavorably during FEBIP, making it an unsuitable precursor. The study shows that Me groups reduce aurophilic interactions, compared to Cl groups, which we attribute to electronic rather than steric effects. Therefore we propose MeAuCO as a potential FEBIP precursor. It is expected to have weak Au-Au interactions, making it volatile. It is stable enough to act as a volatile source for Au deposition, being stabilized by 6.5 kcal/mol. Finally, MeAuCO is likely to dissociate in a single step to pure Au.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.

PubMed

Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

2014-02-28

In this paper, we present a scalable and efficient implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the Direct Inversion in the Iterative Subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy-force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package which is the first implementation for a polarizable model making large scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of spme and a noticeable improvement of the memory management giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to non-optimized, sequential implementations giving new directions for polarizable molecular dynamics in periodic boundary conditions using massively parallel implementations.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

PubMed Central

Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

2015-01-01

In this paper, we present a scalable and efficient implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the Direct Inversion in the Iterative Subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy-force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package which is the first implementation for a polarizable model making large scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of spme and a noticeable improvement of the memory management giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to non-optimized, sequential implementations giving new directions for polarizable molecular dynamics in periodic boundary conditions using massively parallel implementations. PMID:26512230

Pectin Methylesterase and Pectin Remodelling Differ in the Fibre Walls of Two Gossypium Species with Very Different Fibre Properties

PubMed Central

Liu, Qinxiang; Talbot, Mark; Llewellyn, Danny J.

2013-01-01

Pectin, a major component of the primary cell walls of dicot plants, is synthesized in Golgi, secreted into the wall as methylesters and subsequently de-esterified by pectin methylesterase (PME). Pectin remodelling by PMEs is known to be important in regulating cell expansion in plants, but has been poorly studied in cotton. In this study, genome-wide analysis showed that PMEs are a large multi-gene family (81 genes) in diploid cotton (Gossypium raimondii), an expansion over the 66 in Arabidopsis and suggests the evolution of new functions in cotton. Relatively few PME genes are expressed highly in fibres based on EST abundance and the five most abundant in fibres were cloned and sequenced from two cotton species. Their significant sequence differences and their stage-specific expression in fibres within a species suggest sub-specialisation during fibre development. We determined the transcript abundance of the five fibre PMEs, total PME enzyme activity, pectin content and extent of de-methylesterification of the pectin in fibre walls of the two cotton species over the first 25–30 days of fibre growth. There was a higher transcript abundance of fibre-PMEs and a higher total PME enzyme activity in G. barbadense (Gb) than in G. hirsutum (Gh) fibres, particularly during late fibre elongation. Total pectin was high, but de-esterified pectin was low during fibre elongation (5–12 dpa) in both Gh and Gb. De-esterified pectin levels rose thereafter when total PME activity increased and this occurred earlier in Gb fibres resulting in a lower degree of esterification in Gb fibres between 17 and 22 dpa. Gb fibres are finer and longer than those of Gh, so differences in pectin remodelling during the transition to wall thickening may be an important factor in influencing final fibre diameter and length, two key quality attributes of cotton fibres. PMID:23755181

Outside opportunities and costs incurred by others.

PubMed

Roes, Frans L

2007-07-21

Descriptions of interactions between ants and their 'guests' serve to illustrate the thesis that Ewald's theory of the 'evolution of virulence' not only applies to interactions between micro-organisms causing infectious diseases and their hosts, but also to interactions between individuals belonging to differing species. For instance, the prediction is put forward and discussed that guests of army ants are, relative to guests of other species of ants, more often parasitic. A key variable in Ewald's theory is 'transmissibility'. It shows some resemblance to similar variables used in micro-economic theory and in Emerson's sociological Power-Dependence Relations theory. In this article, this variable is called 'outside opportunities'. In an A-B relation, an outside opportunity for A is anything which constitutes an alternative to what B can provide. It is concluded that in A-B interactions, the more outside opportunities are available to A, the more costs are incurred by B. Differences and similarities between this idea and Game Theory are discussed.

Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.

PubMed

Baker, John A; Hirst, Jonathan D

2014-01-01

Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package to implement and assess the Wolf summation method. We compute transport and structural properties of pure carbon dioxide and mixtures of carbon dioxide with either methane or difluoromethane. The diffusion of pure carbon dioxide is indistinguishable when using the Wolf summation method instead of PPPM on GPUs. The optimum value of the potential damping parameter, α, is 0.075. We observe a decrease in accuracy when the system polarity increases, yet the method is robust for mildly polar systems. We anticipate the method can be used for a number of techniques, and applied to a variety of systems. Substitution of PPPM can yield a two-fold decrease in the wall-clock time.

Structural, thermodynamic, and electrical properties of polar fluids and ionic solutions on a hypersphere: Results of simulations

NASA Astrophysics Data System (ADS)

Caillol, J. M.; Levesque, D.

1992-01-01

The reliability and the efficiency of a new method suitable for the simulations of dielectric fluids and ionic solutions is established by numerical computations. The efficiency depends on the use of a simulation cell which is the surface of a four-dimensional sphere. The reliability originates from a charge-charge potential solution of the Poisson equation in this confining volume. The computation time, for systems of a few hundred molecules, is reduced by a factor of 2 or 3 compared to this of a simulation performed in a cubic volume with periodic boundary conditions and the Ewald charge-charge potential.

Symmetric and antisymmetric forms of the Pauli master equation.

PubMed

Klimenko, A Y

2016-07-21

When applied to matter and antimatter states, the Pauli master equation (PME) may have two forms: time-symmetric, which is conventional, and time-antisymmetric, which is suggested in the present work. The symmetric and antisymmetric forms correspond to symmetric and antisymmetric extensions of thermodynamics from matter to antimatter - this is demonstrated by proving the corresponding H-theorem. The two forms are based on the thermodynamic similarity of matter and antimatter and differ only in the directions of thermodynamic time for matter and antimatter (the same in the time-symmetric case and the opposite in the time-antisymmetric case). We demonstrate that, while the symmetric form of PME predicts an equibalance between matter and antimatter, the antisymmetric form of PME favours full conversion of antimatter into matter. At this stage, it is impossible to make an experimentally justified choice in favour of the symmetric or antisymmetric versions of thermodynamics since we have no experience of thermodynamic properties of macroscopic objects made of antimatter, but experiments of this kind may become possible in the future.

Label-free quantitative proteomics reveals differentially regulated proteins in the latex of sticky diseased Carica papaya L. plants

PubMed Central

Rodrigues, Silas P.; Ventura, José A.; Aguilar, Clemente; Nakayasu, Ernesto S.; Choi, HyungWon; Sobreira, Tiago J. P.; Nohara, Lilian L.; Wermelinger, Luciana S.; Almeida, Igor C.; Zingali, Russolina B.; Fernandes, Patricia M. B.

2012-01-01

Papaya meleira virus (PMeV) is so far the only described laticifer-infecting virus, the causal agent of papaya (Carica papaya L.) sticky disease. The effects of PMeV on the laticifers’ regulatory network were addressed here through the proteomic analysis of papaya latex. Using both 1-DE- and 1D-LC-ESI-MS/MS, 160 unique papaya latex proteins were identified, representing 122 new proteins in the latex of this plant. Quantitative analysis by normalized spectral counting revealed 10 down-regulated proteins in the latex of diseased plants, 9 cysteine proteases (chymopapain) and 1 latex serine proteinase inhibitor. A repression of papaya latex proteolytic activity during PMeV infection was hypothesized. This was further confirmed by enzymatic assays that showed a reduction of cysteine-protease-associated proteolytic activity in the diseased papaya latex. These findings are discussed in the context of plant responses against pathogens and may greatly contribute to understand the roles of laticifers in plant stress responses. PMID:22465191

Methyl de-esterification as a major factor regulating the extent of pectin depolymerization during fruit ripening: a comparison of the action of avocado (Persea americana) and tomato (Lycopersicon esculentum) polygalacturonases.

PubMed

Wakabayashi, Kazuyuki; Hoson, Takayuki; Huber, Donald J

2003-06-01

Pectinmethylesterase (PME, EC 3.2.1.11) and polygalacturonase (PG, EC 3.2.1.15) are known to operate in tandem to degrade methylesterified polyuronides. In this study, PGs purified from tomato and avocado fruit were compared in terms of their capacity to hydrolyze water-soluble polyuronides from avocado before and following enzymic or chemical de-esterification. When assayed using polygalacturonic acid or polyuronides from avocado fruit, the activity of PG from tomato fruit was 3-4 times higher than that from avocado fruit. High molecular mass, low methylesterified (33%) water-soluble polyuronides (WSP) from pre-ripe avocado fruit (day 0) were partially depolymerized upon incubation with purified avocado and tomato PGs. In contrast, middle molecular mass, highly methylesterified (74%) WSP from day 2 fruit were largely resistant to the action of both PGs. PME or weak alkali treatment of highly methylesterified WSP decreased the methylesterification values to 11 and 4.5%, respectively. Treatment of de-esterified WSP with either avocado or tomato PGs caused extensive molecular mass downshifts, paralleling those observed during avocado fruit ripening. Although PME and PG are found in many fruits, the pattern of depolymerization of native polyuronides indicates that the degree of cooperativity between these enzymes in vivo differs dramatically among fruits. The contribution of PME to patterns of polyuronide depolymerization observed during ripening compared with physically compromised fruit tissues is discussed.

Electroanalytical and naked eye determination of Cu(2+) ion in various environmental samples using 5-amino-1,3,4-thiadiazole-2-thiol based Schiff bases.

PubMed

Bandi, Koteswara Rao; Singh, Ashok Kumar; Upadhyay, Anjali

2014-01-01

Novel polydentate Schiff bases 4-(5-mercapto-1,3,4-thiadiazol-2-ylimino)pentan-2-one (S1) and (2-(indol-3-yl)vinyl)-1,3,4-thiadiazole-2-thiol (S2) were synthesized and explored as Cu(2+) selective polymeric membrane electrodes (PME) using different plasticizers and anionic excluders. The potentiometric data revealed that the PME having the membrane composition (S2: NaTPB: TBP: PVC as 4: 2: 58: 36 (w/w; mg)) is shown to have good results. Thus the coated graphite electrode (CGE) with the same composition as the best PME was also fabricated and investigated as Cu(2+) selective electrode. It was found that CGE showed better response characteristics than PME with respect to low detection limit (1.2×10(-8)molL(-1)), near Nernstian slope (29.8±0.4mV decade(-1) of activity), wide working concentration range (6.4×10(-8)-1.0×10(-1)molL(-1)), long shelf life (90days) and fast response time (9s). The CGE was used successfully as an indicator electrode for the potentiometric determination of Cu(2+) ion against EDTA and also used to quantify Cu(2+) ion in soil, water, medicinal plants, vegetables and edible oil samples. The Schiff base S2 is used as chemosensor for the selective determination of Cu(2+) ion. © 2013.

Comparison of measured electron energy spectra for six matched, radiotherapy accelerators.

PubMed

McLaughlin, David J; Hogstrom, Kenneth R; Neck, Daniel W; Gibbons, John P

2018-05-01

This study compares energy spectra of the multiple electron beams of individual radiotherapy machines, as well as the sets of spectra across multiple matched machines. Also, energy spectrum metrics are compared with central-axis percent depth-dose (PDD) metrics. A lightweight, permanent magnet spectrometer was used to measure energy spectra for seven electron beams (7-20 MeV) on six matched Elekta Infinity accelerators with the MLCi2 treatment head. PDD measurements in the distal falloff region provided R 50 and R 80-20 metrics in Plastic Water ® , which correlated with energy spectrum metrics, peak mean energy (PME) and full-width at half maximum (FWHM). Visual inspection of energy spectra and their metrics showed whether beams on single machines were properly tuned, i.e., FWHM is expected to increase and peak height decrease monotonically with increased PME. Also, PME spacings are expected to be approximately equal for 7-13 MeV beams (0.5-cm R 90 spacing) and for 13-16 MeV beams (1.0-cm R 90 spacing). Most machines failed these expectations, presumably due to tolerances for initial beam matching (0.05 cm in R 90 ; 0.10 cm in R 80-20 ) and ongoing quality assurance (0.2 cm in R 50 ). Also, comparison of energy spectra or metrics for a single beam energy (six machines) showed outlying spectra. These variations in energy spectra provided ample data spread for correlating PME and FWHM with PDD metrics. Least-squares fits showed that R 50 and R 80-20 varied linearly and supralinearly with PME, respectively; however, both suggested a secondary dependence on FWHM. Hence, PME and FWHM could serve as surrogates for R 50 and R 80-20 for beam tuning by the accelerator engineer, possibly being more sensitive (e.g., 0.1 cm in R 80-20 corresponded to 2.0 MeV in FWHM). Results of this study suggest a lightweight, permanent magnet spectrometer could be a useful beam-tuning instrument for the accelerator engineer to (a) match electron beams prior to beam commissioning, (b) tune electron beams for the duration of their clinical use, and (c) provide estimates of PDD metrics following machine maintenance. However, a real-time version of the spectrometer is needed to be practical. © 2018 The Authors. Journal of Applied Clinical Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

Hydrosilylation of aldehydes and ketones catalyzed by hydrido iron complexes bearing imine ligands.

PubMed

Zuo, Zhenyu; Sun, Hongjian; Wang, Lin; Li, Xiaoyan

2014-08-14

Two new hydrido iron complexes (2 and 4) were synthesized by the reactions of (4-methoxyphenyl)phenylketimine ((4-MeOPh)PhC=NH) with Fe(PMe3)4 or FeMe2(PMe3)4. The molecular structures of complexes 2 and 4 were confirmed by X-ray single crystal diffraction. Using hydrido iron complexes (1-4) as catalysts, the hydrosilylations of aldehydes and ketones were investigated. The four complexes were effective catalysts for this reduction reaction. Complex 1 among them is the best catalyst.

X-ray Absorption Spectroscopy Systematics at the Tungsten L-Edge

PubMed Central

2015-01-01

A series of mononuclear six-coordinate tungsten compounds spanning formal oxidation states from 0 to +VI, largely in a ligand environment of inert chloride and/or phosphine, was interrogated by tungsten L-edge X-ray absorption spectroscopy. The L-edge spectra of this compound set, comprised of [W0(PMe3)6], [WIICl2(PMePh2)4], [WIIICl2(dppe)2][PF6] (dppe = 1,2-bis(diphenylphosphino)ethane), [WIVCl4(PMePh2)2], [WV(NPh)Cl3(PMe3)2], and [WVICl6], correlate with formal oxidation state and have usefulness as references for the interpretation of the L-edge spectra of tungsten compounds with redox-active ligands and ambiguous electronic structure descriptions. The utility of these spectra arises from the combined correlation of the estimated branching ratio of the L3,2-edges and the L1 rising-edge energy with metal Zeff, thereby permitting an assessment of effective metal oxidation state. An application of these reference spectra is illustrated by their use as backdrop for the L-edge X-ray absorption spectra of [WIV(mdt)2(CO)2] and [WIV(mdt)2(CN)2]2– (mdt2– = 1,2-dimethylethene-1,2-dithiolate), which shows that both compounds are effectively WIV species even though the mdt ligands exist at different redox levels in the two compounds. Use of metal L-edge XAS to assess a compound of uncertain formulation requires: (1) Placement of that data within the context of spectra offered by unambiguous calibrant compounds, preferably with the same coordination number and similar metal ligand distances. Such spectra assist in defining upper and/or lower limits for metal Zeff in the species of interest. (2) Evaluation of that data in conjunction with information from other physical methods, especially ligand K-edge XAS. (3) Increased care in interpretation if strong π-acceptor ligands, particularly CO, or π-donor ligands are present. The electron-withdrawing/donating nature of these ligand types, combined with relatively short metal–ligand distances, exaggerate the difference between formal oxidation state and metal Zeff or, as in the case of [WIV(mdt)2(CO)2], exert the subtle effect of modulating the redox level of other ligands in the coordination sphere. PMID:25068843

X-ray absorption spectroscopy systematics at the tungsten L-edge.

PubMed

Jayarathne, Upul; Chandrasekaran, Perumalreddy; Greene, Angelique F; Mague, Joel T; DeBeer, Serena; Lancaster, Kyle M; Sproules, Stephen; Donahue, James P

2014-08-18

A series of mononuclear six-coordinate tungsten compounds spanning formal oxidation states from 0 to +VI, largely in a ligand environment of inert chloride and/or phosphine, was interrogated by tungsten L-edge X-ray absorption spectroscopy. The L-edge spectra of this compound set, comprised of [W(0)(PMe3)6], [W(II)Cl2(PMePh2)4], [W(III)Cl2(dppe)2][PF6] (dppe = 1,2-bis(diphenylphosphino)ethane), [W(IV)Cl4(PMePh2)2], [W(V)(NPh)Cl3(PMe3)2], and [W(VI)Cl6], correlate with formal oxidation state and have usefulness as references for the interpretation of the L-edge spectra of tungsten compounds with redox-active ligands and ambiguous electronic structure descriptions. The utility of these spectra arises from the combined correlation of the estimated branching ratio of the L3,2-edges and the L1 rising-edge energy with metal Zeff, thereby permitting an assessment of effective metal oxidation state. An application of these reference spectra is illustrated by their use as backdrop for the L-edge X-ray absorption spectra of [W(IV)(mdt)2(CO)2] and [W(IV)(mdt)2(CN)2](2-) (mdt(2-) = 1,2-dimethylethene-1,2-dithiolate), which shows that both compounds are effectively W(IV) species even though the mdt ligands exist at different redox levels in the two compounds. Use of metal L-edge XAS to assess a compound of uncertain formulation requires: (1) Placement of that data within the context of spectra offered by unambiguous calibrant compounds, preferably with the same coordination number and similar metal ligand distances. Such spectra assist in defining upper and/or lower limits for metal Zeff in the species of interest. (2) Evaluation of that data in conjunction with information from other physical methods, especially ligand K-edge XAS. (3) Increased care in interpretation if strong π-acceptor ligands, particularly CO, or π-donor ligands are present. The electron-withdrawing/donating nature of these ligand types, combined with relatively short metal-ligand distances, exaggerate the difference between formal oxidation state and metal Zeff or, as in the case of [W(IV)(mdt)2(CO)2], exert the subtle effect of modulating the redox level of other ligands in the coordination sphere.

Reliability Evaluation of Base-Metal-Electrode (BME) Multilayer Ceramic Capacitors for Space Applications

NASA Technical Reports Server (NTRS)

Liu, David (Donghang)

2011-01-01

This paper reports reliability evaluation of BME ceramic capacitors for possible high reliability space-level applications. The study is focused on the construction and microstructure of BME capacitors and their impacts on the capacitor life reliability. First, the examinations of the construction and microstructure of commercial-off-the-shelf (COTS) BME capacitors show great variance in dielectric layer thickness, even among BME capacitors with the same rated voltage. Compared to PME (precious-metal-electrode) capacitors, BME capacitors exhibit a denser and more uniform microstructure, with an average grain size between 0.3 and approximately 0.5 micrometers, which is much less than that of most PME capacitors. The primary reasons that a BME capacitor can be fabricated with more internal electrode layers and less dielectric layer thickness is that it has a fine-grained microstructure and does not shrink much during ceramic sintering. This results in the BME capacitors a very high volumetric efficiency. The reliability of BME and PME capacitors was investigated using highly accelerated life testing (HALT) and regular life testing as per MIL-PRF-123. Most BME capacitors were found to fail· with an early dielectric wearout, followed by a rapid wearout failure mode during the HALT test. When most of the early wearout failures were removed, BME capacitors exhibited a minimum mean time-to-failure of more than 10(exp 5) years. Dielectric thickness was found to be a critical parameter for the reliability of BME capacitors. The number of stacked grains in a dielectric layer appears to play a significant role in determining BME capacitor reliability. Although dielectric layer thickness varies for a given rated voltage in BME capacitors, the number of stacked grains is relatively consistent, typically between 10 and 20. This may suggest that the number of grains per dielectric layer is more critical than the thickness itself for determining the rated voltage and the life expectancy of the BME capacitor. Since BME capacitors have a much smaller grain size than PME capacitors, it is reasonable to predict that BME capacitors with thinner dielectric layers may have an equivalent life expectancy to that of PME capacitors with thicker dielectric layers.

Pectinases From Sphenophorus levis Vaurie, 1978 (Coleoptera: Curculionidae): Putative Accessory Digestive Enzymes

PubMed Central

Evangelista, Danilo Elton; de Paula, Fernando Fonseca Pereira; Rodrigues, André; Henrique-Silva, Flávio

2015-01-01

The cell wall in plants offers protection against invading organisms and is mainly composed of the polysaccharides pectin, cellulose, and hemicellulose, which can be degraded by plant cell wall degrading enzymes (PCWDEs). Such enzymes are often synthesized by free living microorganisms or endosymbionts that live in the gut of some animals, including certain phytophagous insects. Thus, the ability of an insect to degrade the cell wall was once thought to be related to endosymbiont enzyme activity. However, recent studies have revealed that some phytophagous insects are able to synthesize their own PCWDEs by endogenous genes, although questions regarding the origin of these genes remain unclear. This study describes two pectinases from the sugarcane weevil, Sphenophorus levis Vaurie, 1978 (Sl-pectinases), which is considered one of the most serious agricultural pests in Brazil. Two cDNA sequences identified in a cDNA library of the insect larvae coding for a pectin methylesterase (PME) and an endo-polygalacturonase (endo-PG)—denominated Sl-PME and Sl-endoPG, respectively—were isolated and characterized. The quantitative real-time reverse transcriptase polymerase chain reaction expression profile for both Sl-pectinases showed mRNA production mainly in the insect feeding stages and exclusively in midgut tissue of the larvae. This analysis, together Western blotting data, suggests that Sl-pectinases have a digestive role. Phylogenetic analyses indicate that Sl-PME and Sl-endoPG sequences are closely related to bacteria and fungi, respectively. Moreover, the partial genomic sequences of the pectinases were amplified from insect fat body DNA, which was certified to be free of endosymbiotic DNA. The analysis of genomic sequences revealed the existence of two small introns with 53 and 166 bp in Sl-endoPG, which is similar to the common pattern in fungal introns. In contrast, no intron was identified in the Sl-PME genomic sequence, as generally observed in bacteria. These data support the theory of horizontal gene transfer proposed for the origin of insect pectinases, reinforcing the acquisition of PME genes from bacteria and endo-PG genes from fungi. PMID:25673050

Interaction of healthcare worker hands and portable medical equipment: a sequence analysis to show potential transmission opportunities.

PubMed

Jinadatha, Chetan; Villamaria, Frank C; Coppin, John D; Dale, Charles R; Williams, Marjory D; Whitworth, Ryan; Stibich, Mark

2017-12-28

While research has demonstrated the importance of a clean health care environment, there is a lack of research on the role portable medical equipment (PME) play in the transmission cycle of healthcare-acquired infections (HAIs). This study investigated the patterns and sequence of contact events among health care workers, patients, surfaces, and medical equipment in a hospital environment. Research staff observed patient care events over six different 24 h periods on six different hospital units. Each encounter was recorded as a sequence of events and analyzed using sequence analysis and visually represented by network plots. In addition, a point prevalence microbial sample was taken from the computer on wheels (COW). The most touched items during patient care was the individual patient (850), bedrail (375), bed-surface (302), and bed side Table (223). Three of the top ten most common subsequences included touching PME and the patient: computer on wheels ➔ patient (62 of 274 total sequences, 22.6%, contained this sequence), patient ➔ COW (20.4%), and patient ➔ IV pump (16.1%). The network plots revealed large interconnectedness among objects in the room, the patient, PME, and the healthcare worker. Our results demonstrated that PME such as COW and IV pump were two of the most highly-touched items during patient care. Even with proper hand sanitization and personal protective equipment, this sequence analysis reveals the potential for contamination from the patient and environment, to a vector such as portable medical equipment, and ultimately to another patient in the hospital.

Diffusion of macromolecules in self-assembled cellulose/hemicellulose hydrogels.

PubMed

Lopez-Sanchez, Patricia; Schuster, Erich; Wang, Dongjie; Gidley, Michael J; Strom, Anna

2015-05-28

Cellulose hydrogels are extensively applied in many biotechnological fields and are also used as models for plant cell walls. We synthesised model cellulosic hydrogels containing hemicelluloses, as a biomimetic of plant cell walls, in order to study the role of hemicelluloses on their mass transport properties. Microbial cellulose is able to self-assemble into composites when hemicelluloses, such as xyloglucan and arabinoxylan, are present in the incubation media, leading to hydrogels with different nano and microstructures. We investigated the diffusivities of a series of fluorescently labelled dextrans, of different molecular weight, and proteins, including a plant pectin methyl esterase (PME), using fluorescence recovery after photobleaching (FRAP). The presence of xyloglucan, known to be able to crosslink cellulose fibres, confirmed by scanning electron microscopy (SEM) and (13)C NMR, reduced mobility of macromolecules of molecular weight higher than 10 kDa, reflected in lower diffusion coefficients. Furthermore PME diffusion was reduced in composites containing xyloglucan, despite the lack of a particular binding motif in PME for this polysaccharide, suggesting possible non-specific interactions between PME and this hemicellulose. In contrast, hydrogels containing arabinoxylan coating cellulose fibres showed enhanced diffusivity of the molecules studied. The different diffusivities were related to the architectural features found in the composites as a function of polysaccharide composition. Our results show the effect of model hemicelluloses in the mass transport properties of cellulose networks in highly hydrated environments relevant to understanding the role of hemicelluloses in the permeability of plant cell walls and aiding design of plant based materials with tailored properties.

LEUNIG_HOMOLOG transcriptional co-repressor mediates aluminium sensitivity through PECTIN METHYLESTERASE46-modulated root cell wall pectin methylesterification in Arabidopsis.

PubMed

Geng, Xiaoyu; Horst, Walter J; Golz, John F; Lee, Joanne E; Ding, Zhaojun; Yang, Zhong-Bao

2017-05-01

A major factor determining aluminium (Al) sensitivity in higher plants is the binding of Al to root cell walls. The Al binding capacity of cell walls is closely linked to the extent of pectin methylesterification, as the presence of methyl groups attached to the pectin backbone reduces the net negative charge of this polymer and hence limits Al binding. Despite recent progress in understanding the molecular basis of Al resistance in a wide range of plants, it is not well understood how the methylation status of pectin is mediated in response to Al stress. Here we show in Arabidopsis that mutants lacking the gene LEUNIG_HOMOLOG (LUH), a member of the Groucho-like family of transcriptional co-repressor, are less sensitive to Al-mediated repression of root growth. This phenotype is correlated with increased levels of methylated pectin in the cell walls of luh roots as well as altered expression of cell wall-related genes. Among the LUH-repressed genes, PECTIN METHYLESTERASE46 (PME46) was identified as reducing Al binding to cell walls and hence alleviating Al-induced root growth inhibition by decreasing PME enzyme activity. seuss-like2 (slk2) mutants responded to Al in a similar way as luh mutants suggesting that a LUH-SLK2 complex represses the expression of PME46. The data are integrated into a model in which it is proposed that PME46 is a major inhibitor of pectin methylesterase activity within root cell walls. © 2017 The Authors The Plant Journal © 2017 John Wiley & Sons Ltd.

Simultaneous recording of fluorescence and electrical signals by photometric patch electrode in deep brain regions in vivo

PubMed Central

Hirai, Yasuharu; Nishino, Eri

2015-01-01

Despite its widespread use, high-resolution imaging with multiphoton microscopy to record neuronal signals in vivo is limited to the surface of brain tissue because of limited light penetration. Moreover, most imaging studies do not simultaneously record electrical neural activity, which is, however, crucial to understanding brain function. Accordingly, we developed a photometric patch electrode (PME) to overcome the depth limitation of optical measurements and also enable the simultaneous recording of neural electrical responses in deep brain regions. The PME recoding system uses a patch electrode to excite a fluorescent dye and to measure the fluorescence signal as a light guide, to record electrical signal, and to apply chemicals to the recorded cells locally. The optical signal was analyzed by either a spectrometer of high light sensitivity or a photomultiplier tube depending on the kinetics of the responses. We used the PME in Oregon Green BAPTA-1 AM-loaded avian auditory nuclei in vivo to monitor calcium signals and electrical responses. We demonstrated distinct response patterns in three different nuclei of the ascending auditory pathway. On acoustic stimulation, a robust calcium fluorescence response occurred in auditory cortex (field L) neurons that outlasted the electrical response. In the auditory midbrain (inferior colliculus), both responses were transient. In the brain-stem cochlear nucleus magnocellularis, calcium response seemed to be effectively suppressed by the activity of metabotropic glutamate receptors. In conclusion, the PME provides a powerful tool to study brain function in vivo at a tissue depth inaccessible to conventional imaging devices. PMID:25761950

Simultaneous recording of fluorescence and electrical signals by photometric patch electrode in deep brain regions in vivo.

PubMed

Hirai, Yasuharu; Nishino, Eri; Ohmori, Harunori

2015-06-01

Despite its widespread use, high-resolution imaging with multiphoton microscopy to record neuronal signals in vivo is limited to the surface of brain tissue because of limited light penetration. Moreover, most imaging studies do not simultaneously record electrical neural activity, which is, however, crucial to understanding brain function. Accordingly, we developed a photometric patch electrode (PME) to overcome the depth limitation of optical measurements and also enable the simultaneous recording of neural electrical responses in deep brain regions. The PME recoding system uses a patch electrode to excite a fluorescent dye and to measure the fluorescence signal as a light guide, to record electrical signal, and to apply chemicals to the recorded cells locally. The optical signal was analyzed by either a spectrometer of high light sensitivity or a photomultiplier tube depending on the kinetics of the responses. We used the PME in Oregon Green BAPTA-1 AM-loaded avian auditory nuclei in vivo to monitor calcium signals and electrical responses. We demonstrated distinct response patterns in three different nuclei of the ascending auditory pathway. On acoustic stimulation, a robust calcium fluorescence response occurred in auditory cortex (field L) neurons that outlasted the electrical response. In the auditory midbrain (inferior colliculus), both responses were transient. In the brain-stem cochlear nucleus magnocellularis, calcium response seemed to be effectively suppressed by the activity of metabotropic glutamate receptors. In conclusion, the PME provides a powerful tool to study brain function in vivo at a tissue depth inaccessible to conventional imaging devices. Copyright © 2015 the American Physiological Society.

Peak Detection Method Evaluation for Ion Mobility Spectrometry by Using Machine Learning Approaches

PubMed Central

Hauschild, Anne-Christin; Kopczynski, Dominik; D’Addario, Marianna; Baumbach, Jörg Ingo; Rahmann, Sven; Baumbach, Jan

2013-01-01

Ion mobility spectrometry with pre-separation by multi-capillary columns (MCC/IMS) has become an established inexpensive, non-invasive bioanalytics technology for detecting volatile organic compounds (VOCs) with various metabolomics applications in medical research. To pave the way for this technology towards daily usage in medical practice, different steps still have to be taken. With respect to modern biomarker research, one of the most important tasks is the automatic classification of patient-specific data sets into different groups, healthy or not, for instance. Although sophisticated machine learning methods exist, an inevitable preprocessing step is reliable and robust peak detection without manual intervention. In this work we evaluate four state-of-the-art approaches for automated IMS-based peak detection: local maxima search, watershed transformation with IPHEx, region-merging with VisualNow, and peak model estimation (PME). We manually generated a gold standard with the aid of a domain expert (manual) and compare the performance of the four peak calling methods with respect to two distinct criteria. We first utilize established machine learning methods and systematically study their classification performance based on the four peak detectors’ results. Second, we investigate the classification variance and robustness regarding perturbation and overfitting. Our main finding is that the power of the classification accuracy is almost equally good for all methods, the manually created gold standard as well as the four automatic peak finding methods. In addition, we note that all tools, manual and automatic, are similarly robust against perturbations. However, the classification performance is more robust against overfitting when using the PME as peak calling preprocessor. In summary, we conclude that all methods, though small differences exist, are largely reliable and enable a wide spectrum of real-world biomedical applications. PMID:24957992

Peak detection method evaluation for ion mobility spectrometry by using machine learning approaches.

PubMed

Hauschild, Anne-Christin; Kopczynski, Dominik; D'Addario, Marianna; Baumbach, Jörg Ingo; Rahmann, Sven; Baumbach, Jan

2013-04-16

Ion mobility spectrometry with pre-separation by multi-capillary columns (MCC/IMS) has become an established inexpensive, non-invasive bioanalytics technology for detecting volatile organic compounds (VOCs) with various metabolomics applications in medical research. To pave the way for this technology towards daily usage in medical practice, different steps still have to be taken. With respect to modern biomarker research, one of the most important tasks is the automatic classification of patient-specific data sets into different groups, healthy or not, for instance. Although sophisticated machine learning methods exist, an inevitable preprocessing step is reliable and robust peak detection without manual intervention. In this work we evaluate four state-of-the-art approaches for automated IMS-based peak detection: local maxima search, watershed transformation with IPHEx, region-merging with VisualNow, and peak model estimation (PME).We manually generated Metabolites 2013, 3 278 a gold standard with the aid of a domain expert (manual) and compare the performance of the four peak calling methods with respect to two distinct criteria. We first utilize established machine learning methods and systematically study their classification performance based on the four peak detectors' results. Second, we investigate the classification variance and robustness regarding perturbation and overfitting. Our main finding is that the power of the classification accuracy is almost equally good for all methods, the manually created gold standard as well as the four automatic peak finding methods. In addition, we note that all tools, manual and automatic, are similarly robust against perturbations. However, the classification performance is more robust against overfitting when using the PME as peak calling preprocessor. In summary, we conclude that all methods, though small differences exist, are largely reliable and enable a wide spectrum of real-world biomedical applications.

New insights into heat induced structural changes of pectin methylesterase on fluorescence spectroscopy and molecular modeling basis

NASA Astrophysics Data System (ADS)

Nistor, Oana Viorela; Stănciuc, Nicoleta; Aprodu, Iuliana; Botez, Elisabeta

2014-07-01

Heat-induced structural changes of Aspergillus oryzae pectin methylesterase (PME) were studied by means of fluorescence spectroscopy and molecular modeling, whereas the functional enzyme stability was monitored by inactivation studies. The fluorescence spectroscopy experiments were performed at two pH value (4.5 and 7.0). At both pH values, the phase diagrams were linear, indicating the presence of two molecular species induced by thermal treatment. A red shift of 7 nm was observed at neutral pH by increasing temperature up to 60 °C, followed by a blue shift of 4 nm at 70 °C, suggesting significant conformational rearrangements. The quenching experiments using acrylamide and iodide demonstrate a more flexible conformation of enzyme with increasing temperature, especially at neutral pH. The experimental results were complemented with atomic level observations on PME model behavior after performing molecular dynamics simulations at different temperatures. The inactivation kinetics of PME in buffer solutions was fitted using a first-order kinetics model, resulting in activation energy of 241.4 ± 7.51 kJ mol-1.

Label-free quantitative proteomics reveals differentially regulated proteins in the latex of sticky diseased Carica papaya L. plants.

PubMed

Rodrigues, Silas P; Ventura, José A; Aguilar, Clemente; Nakayasu, Ernesto S; Choi, HyungWon; Sobreira, Tiago J P; Nohara, Lilian L; Wermelinger, Luciana S; Almeida, Igor C; Zingali, Russolina B; Fernandes, Patricia M B

2012-06-18

Papaya meleira virus (PMeV) is so far the only described laticifer-infecting virus, the causal agent of papaya (Carica papaya L.) sticky disease. The effects of PMeV on the laticifers' regulatory network were addressed here through the proteomic analysis of papaya latex. Using both 1-DE- and 1D-LC-ESI-MS/MS, 160 unique papaya latex proteins were identified, representing 122 new proteins in the latex of this plant. Quantitative analysis by normalized spectral counting revealed 10 down-regulated proteins in the latex of diseased plants, 9 cysteine proteases (chymopapain) and 1 latex serine proteinase inhibitor. A repression of papaya latex proteolytic activity during PMeV infection was hypothesized. This was further confirmed by enzymatic assays that showed a reduction of cysteine-protease-associated proteolytic activity in the diseased papaya latex. These findings are discussed in the context of plant responses against pathogens and may greatly contribute to understand the roles of laticifers in plant stress responses. Copyright © 2012 Elsevier B.V. All rights reserved.

Symmetric and antisymmetric forms of the Pauli master equation

PubMed Central

Klimenko, A. Y.

2016-01-01

When applied to matter and antimatter states, the Pauli master equation (PME) may have two forms: time-symmetric, which is conventional, and time-antisymmetric, which is suggested in the present work. The symmetric and antisymmetric forms correspond to symmetric and antisymmetric extensions of thermodynamics from matter to antimatter — this is demonstrated by proving the corresponding H-theorem. The two forms are based on the thermodynamic similarity of matter and antimatter and differ only in the directions of thermodynamic time for matter and antimatter (the same in the time-symmetric case and the opposite in the time-antisymmetric case). We demonstrate that, while the symmetric form of PME predicts an equibalance between matter and antimatter, the antisymmetric form of PME favours full conversion of antimatter into matter. At this stage, it is impossible to make an experimentally justified choice in favour of the symmetric or antisymmetric versions of thermodynamics since we have no experience of thermodynamic properties of macroscopic objects made of antimatter, but experiments of this kind may become possible in the future. PMID:27440454

Pectinmethylesterases (PME) and pectinmethylesterase inhibitors (PMEI) enriched during phloem fiber development in flax (Linum usitatissimum).

PubMed

Pinzon-Latorre, David; Deyholos, Michael K

2014-01-01

Flax phloem fibers achieve their length by intrusive-diffusive growth, which requires them to penetrate the extracellular matrix of adjacent cells. Fiber elongation therefore involves extensive remodelling of cell walls and middle lamellae, including modifying the degree and pattern of methylesterification of galacturonic acid (GalA) residues of pectin. Pectin methylesterases (PME) are important enzymes for fiber elongation as they mediate the demethylesterification of GalA in muro, in either a block-wise fashion or in a random fashion. Our objective was to identify PMEs and PMEIs that mediate phloem fiber elongation in flax. For this purpose, we measured transcript abundance of candidate genes at nine different stages of stem and fiber development and found sets of genes enriched during fiber elongation and maturation as well as during xylem development. We expressed one of the flax PMEIs in E. coli and demonstrated that it was able to inhibit most of the native PME activity in the upper portion of the flax stem. These results identify key genetic components of the intrusive growth process and define targets for fiber engineering and crop improvement.

ms 2: A molecular simulation tool for thermodynamic properties, release 3.0

NASA Astrophysics Data System (ADS)

Rutkai, Gábor; Köster, Andreas; Guevara-Carrion, Gabriela; Janzen, Tatjana; Schappals, Michael; Glass, Colin W.; Bernreuther, Martin; Wafai, Amer; Stephan, Simon; Kohns, Maximilian; Reiser, Steffen; Deublein, Stephan; Horsch, Martin; Hasse, Hans; Vrabec, Jadran

2017-12-01

A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al., 2011; Glass et al. 2014) is presented. Version 3.0 of ms 2 features two additional ensembles, i.e. microcanonical (NVE) and isobaric-isoenthalpic (NpH), various Helmholtz energy derivatives in the NVE ensemble, thermodynamic integration as a method for calculating the chemical potential, the osmotic pressure for calculating the activity of solvents, the six Maxwell-Stefan diffusion coefficients of quaternary mixtures, statistics for sampling hydrogen bonds, smooth-particle mesh Ewald summation as well as the ability to carry out molecular dynamics runs for an arbitrary number of state points in a single program execution.

Annual Pennsylvania Conference on Postsecondary Occupational Education: Programming Postsecondary Occupational Education. (Ninth, Pennsylvania State University, September 28-29, 1977).

ERIC Educational Resources Information Center

Martorana, S. V., Ed.; And Others

This publication contains the text of the main presentations and the highlights of discussion groups from the Ninth Annual Pennsylvania Conference on Postsecondary Occupational Education. The conference theme was "Programming Postsecondary Occupational Education." Ewald Nyquist, the first speaker, delineated the problems faced by…

How to Characterize the Reliability of Ceramic Capacitors with Base-Metal Electrodes (BMEs)

NASA Technical Reports Server (NTRS)

Liu, David (Donhang)

2015-01-01

The reliability of an MLCC device is the product of a time-dependent part and a time-independent part: 1) Time-dependent part is a statistical distribution; 2) Time-independent part is the reliability at t=0, the initial reliability. Initial reliability depends only on how a BME MLCC is designed and processed. Similar to the way the minimum dielectric thickness ensured the long-term reliability of a PME MLCC, the initial reliability also ensures the long term-reliability of a BME MLCC. This presentation shows new discoveries regarding commonalities and differences between PME and BME capacitor technologies.

How to Characterize the Reliability of Ceramic Capacitors with Base-Metal Electrodes (BMEs)

NASA Technical Reports Server (NTRS)

Liu, Donhang

2015-01-01

The reliability of an MLCC device is the product of a time-dependent part and a time-independent part: 1) Time-dependent part is a statistical distribution; 2) Time-independent part is the reliability at t0, the initial reliability. Initial reliability depends only on how a BME MLCC is designed and processed. Similar to the way the minimum dielectric thickness ensured the long-term reliability of a PME MLCC, the initial reliability also ensures the long term-reliability of a BME MLCC. This presentation shows new discoveries regarding commonalities and differences between PME and BME capacitor technologies.

Spontaneous pneumomediastinum: experience in 18 patients during the last 12 years.

PubMed

Dionísio, Patrícia; Martins, Luís; Moreira, Susana; Manique, Alda; Macedo, Rita; Caeiro, Fátima; Boal, Luísa; Bárbara, Cristina

2017-01-01

To characterize clinically all of the patients with spontaneous pneumomediastinum (SPM) admitted to an adult pulmonology ward in Lisbon, Portugal. This was a retrospective descriptive study of all adult patients (≥ 18 years of age) diagnosed with SPM between January of 2004 and September of 2015. At least one predisposing factor was identified in most (88.9%) of the 18 patients who presented with SPM during the study period. With regard to precipitating factors, bouts of cough were present in 50.0% of the patients. Other precipitating factors included a sudden increase in tobacco consumption, inhaled drug use, occupational inhalation of varnish fumes, intense exercise, and vomiting. The most common complaints were dyspnea (in 83.3%) and chest pain (in 77.8%). Other complaints included cough, neck pain, dysphagia, and odynophagia. Subcutaneous emphysema was found in most of the patients. The diagnosis of SPM was based on chest X-ray findings in 61.1% of the patients. Although SPM is a rare condition, it should be considered in the differential diagnosis of chest pain and dyspnea. It can develop without a triggering event or conclusive findings on a chest X-ray, which is usually sufficient for diagnosis. Caracterizar clinicamente todos os pacientes com pneumomediastino espontâneo (PME) admitidos em uma enfermaria de pneumologia para adultos em Lisboa, Portugal. Estudo descritivo retrospectivo no qual foram analisados todos os pacientes adultos (≥ 18 anos de idade) com diagnóstico de PME entre janeiro de 2004 e setembro de 2015. Pelo menos um fator predisponente foi identificado na maioria (isto é, em 88,9%) dos 18 pacientes que apresentaram PME durante o período de estudo. No tocante a fatores precipitantes, crises de tosse ocorreram em 50,0% dos pacientes. Outros fatores precipitantes foram um aumento repentino do consumo de tabaco, uso de drogas inalatórias, inalação ocupacional de vapores de vernizes, exercício intenso e vômitos. As queixas mais comuns foram dispneia (em 83,3%) e dor torácica (em 77,8%). Outras queixas foram tosse, cervicalgia, disfagia e odinofagia. Constatou-se a presença de enfisema subcutâneo na maioria dos pacientes. O diagnóstico de PME baseou-se na radiografia de tórax em 61,1% dos pacientes. Embora seja uma doença rara, o PME deve ser levado em conta no diagnóstico diferencial de dor torácica e dispneia. O PME pode surgir sem um evento desencadeante e sem achados conclusivos na radiografia de tórax, que é geralmente suficiente para o diagnóstico.

Micromagnetic simulations with periodic boundary conditions: Hard-soft nanocomposites

DOE PAGES

Wysocki, Aleksander L.; Antropov, Vladimir P.

2016-12-01

Here, we developed a micromagnetic method for modeling magnetic systems with periodic boundary conditions along an arbitrary number of dimensions. The main feature is an adaptation of the Ewald summation technique for evaluation of long-range dipolar interactions. The method was applied to investigate the hysteresis process in hard-soft magnetic nanocomposites with various geometries. The dependence of the results on different micromagnetic parameters was studied. We found that for layered structures with an out-of-plane hard phase easy axis the hysteretic properties are very sensitive to the strength of the interlayer exchange coupling, as long as the spontaneous magnetization for the hardmore » phase is significantly smaller than for the soft phase. The origin of this behavior was discussed. Additionally, we investigated the soft phase size optimizing the energy product of hard-soft nanocomposites.« less

Structural, thermodynamic, and electrical properties of polar fluids and ionic solutions on a hypersphere: Theoretical aspects

NASA Astrophysics Data System (ADS)

Caillol, J. M.

1992-01-01

We generalize previous work [J. Chem. Phys. 94, 597 (1991)] on an alternative to the Ewald method for the numerical simulations of Coulomb fluids. This new method consists in using as a simulation cell the three-dimensional surface of a four-dimensional sphere, or hypersphere. Here, we consider the case of polar fluids and electrolyte solutions. We derive all the formal expressions which are needed for numerical simulations of such systems. It includes a derivation of the multipolar interactions on a hypersphere, the expansion of the pair-correlation functions on rotational invariants, the expression of the static dielectric constant of a polar liquid, the expressions of the frequency-dependent conductivity and dielectric constant of an ionic solution, and the derivation of the Stillinger-Lovett sum rules for conductive systems.

Exploring the protein folding free energy landscape: coupling replica exchange method with P3ME/RESPA algorithm.

PubMed

Zhou, Ruhong

2004-05-01

A highly parallel replica exchange method (REM) that couples with a newly developed molecular dynamics algorithm particle-particle particle-mesh Ewald (P3ME)/RESPA has been proposed for efficient sampling of protein folding free energy landscape. The algorithm is then applied to two separate protein systems, beta-hairpin and a designed protein Trp-cage. The all-atom OPLSAA force field with an explicit solvent model is used for both protein folding simulations. Up to 64 replicas of solvated protein systems are simulated in parallel over a wide range of temperatures. The combined trajectories in temperature and configurational space allow a replica to overcome free energy barriers present at low temperatures. These large scale simulations reveal detailed results on folding mechanisms, intermediate state structures, thermodynamic properties and the temperature dependences for both protein systems.

Application of manures to mitigate the harmful effects of electrokinetic remediation of heavy metals on soil microbial properties in polluted soils.

PubMed

Tahmasbian, Iman; Safari Sinegani, Ali Akbar; Nguyen, Thi Thu Nhan; Che, Rongxiao; Phan, Thuc D; Hosseini Bai, Shahla

2017-12-01

Ethylenediaminetetraacetic acid (EDTA) used with electrokinetic (EK) to remediate heavy metal-polluted soils is a toxic chelate for soil microorganisms. Therefore, this study aimed to evaluate the effects of alternative organic chelates to EDTA on improving the microbial properties of a heavy metal-polluted soil subjected to EK. Cow manure extract (CME), poultry manure extract (PME) and EDTA were applied to a lead (Pb) and zinc (Zn)-polluted calcareous soil which were subjected to two electric intensities (1.1 and 3.3 v/cm). Soil carbon pools, microbial activity, microbial abundance (e.g., fungal, actinomycetes and bacterial abundances) and diethylenetriaminepentaacetic acid (DTPA)-extractable Pb and Zn (available forms) were assessed in both cathodic and anodic soils. Applying the EK to soil decreased all the microbial variables in the cathodic and anodic soils in the absence or presence of chelates. Both CME and PME applied with two electric intensities decreased the negative effect of EK on soil microbial variables. The lowest values of soil microbial variables were observed when EK was combined with EDTA. The following order was observed in values of soil microbial variables after treating with EK and chelates: EK + CME or EK + PME > EK > EK + EDTA. The CME and PME could increase the concentrations of available Pb and Zn, although the increase was less than that of EDTA. Overall, despite increasing soil available Pb and Zn, the combination of EK with manures (CME or PME) mitigated the negative effects of using EK on soil microbial properties. This study suggested that the synthetic chelates such as EDTA could be replaced with manures to alleviate the environmental risks of EK application.

Stomatal Function Requires Pectin De-methyl-esterification of the Guard Cell Wall

DOE PAGES

Amsbury, Sam; Hunt, Lee; Elhaddad, Nagat; ...

2016-10-06

Stomatal opening and closure depends on changes in turgor pressure acting within guard cells to alter cell shape. The extent of these shape changes is limited by the mechanical properties of the cells, which will be largely dependent on the structure of the cell walls. Although it has long been observed that guard cells are anisotropic due to differential thickening and the orientation of cellulose microfibrils, our understanding of the composition of the cell wall that allows them to undergo repeated swelling and deflation remains surprisingly poor. Here, we show that the walls of guard cells are rich in un-esterified pectins.more » We identify a pectin methylesterase gene, PME6, which is highly expressed in guard cells and required for stomatal function. pme6-1 mutant guard cells have walls enriched in methyl-esterified pectin and show a decreased dynamic range in response to triggers of stomatal opening/closure, including elevated osmoticum, suggesting that abrogation of stomatal function reflects a mechanical change in the guard cell wall. Altered stomatal function leads to increased conductance and evaporative cooling, as well as decreased plant growth. The growth defect of the  pme6-1 mutant is rescued by maintaining the plants in elevated CO 2, substantiating gas exchange analyses, indicating that the mutant stomata can bestow an improved assimilation rate. Restoration of PME6 rescues guard cell wall pectin methyl-esterification status, stomatal function, and plant growth. Our results establish a link between gene expression in guard cells and their cell wall properties, with a corresponding effect on stomatal function and plant physiology.« less

Carbon-fluorine bond activation coupled with carbon-hydrogen bond formation alpha to iridium: kinetics, mechanism, and diastereoselectivity.

PubMed

Garratt, Shaun A; Hughes, Russell P; Kovacik, Ivan; Ward, Antony J; Willemsen, Stefan; Zhang, Donghui

2005-11-09

Reactions of iridium(fluoroalkyl)hydride complexes CpIr(PMe(3))(CF(2)R(F))Y (R(F) = F, CF(3); Y = H, D) with LutHX (Lut = 2,6-dimethylpyridine; X = Cl, I) results in C-F activation coupled with hydride migration to give CpIr(PMe(3))(CYFR(F))X as variable mixtures of diastereomers. Solution conformations and relative diastereomer configurations of the products have been determined by (19)F{(1)H}HOESY NMR to be (S(C), S(Ir))(R(C), R(Ir)) for the kinetic diastereomer and (R(C), S(Ir))(S(C), R(Ir)) for its thermodynamic counterpart. Isotope labeling experiments using LutDCl/CpIr(PMe(3))(CF(2)R(F))H and CpIr(PMe(3))(CF(2)R(F))D/LutHCl) showed that, unlike a previously studied system, H/D exchange is faster than protonation of the alpha-CF bond, giving an identical mixture of product isotopologues from both reaction mixtures. The kinetic rate law shows a first-order dependence on the concentration of iridium substrate, but a half-order dependence on that of LutHCl; this is interpreted to mean that LutHCl dissociates to give HCl as the active protic source for C-F bond activation. Detailed kinetic studies are reported, which demonstrate that lack of complete diastereoselectivity is not a function of the C-F bond activation/H migration steps but that a cationic intermediate plays a double role in loss of diastereoselectivity; the intermediate can undergo epimerization at iridium before being trapped by halide and can also catalyze the epimerization of kinetic diastereomer product to thermodynamic product. A detailed mechanism is proposed and simulations performed to fit the kinetic data.

Stomatal Function Requires Pectin De-methyl-esterification of the Guard Cell Wall

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

Amsbury, Sam; Hunt, Lee; Elhaddad, Nagat

Stomatal opening and closure depends on changes in turgor pressure acting within guard cells to alter cell shape. The extent of these shape changes is limited by the mechanical properties of the cells, which will be largely dependent on the structure of the cell walls. Although it has long been observed that guard cells are anisotropic due to differential thickening and the orientation of cellulose microfibrils, our understanding of the composition of the cell wall that allows them to undergo repeated swelling and deflation remains surprisingly poor. Here, we show that the walls of guard cells are rich in un-esterified pectins.more » We identify a pectin methylesterase gene, PME6, which is highly expressed in guard cells and required for stomatal function. pme6-1 mutant guard cells have walls enriched in methyl-esterified pectin and show a decreased dynamic range in response to triggers of stomatal opening/closure, including elevated osmoticum, suggesting that abrogation of stomatal function reflects a mechanical change in the guard cell wall. Altered stomatal function leads to increased conductance and evaporative cooling, as well as decreased plant growth. The growth defect of the  pme6-1 mutant is rescued by maintaining the plants in elevated CO 2, substantiating gas exchange analyses, indicating that the mutant stomata can bestow an improved assimilation rate. Restoration of PME6 rescues guard cell wall pectin methyl-esterification status, stomatal function, and plant growth. Our results establish a link between gene expression in guard cells and their cell wall properties, with a corresponding effect on stomatal function and plant physiology.« less

Stomatal Function Requires Pectin De-methyl-esterification of the Guard Cell Wall.

PubMed

Amsbury, Sam; Hunt, Lee; Elhaddad, Nagat; Baillie, Alice; Lundgren, Marjorie; Verhertbruggen, Yves; Scheller, Henrik V; Knox, J Paul; Fleming, Andrew J; Gray, Julie E

2016-11-07

Stomatal opening and closure depends on changes in turgor pressure acting within guard cells to alter cell shape [1]. The extent of these shape changes is limited by the mechanical properties of the cells, which will be largely dependent on the structure of the cell walls. Although it has long been observed that guard cells are anisotropic due to differential thickening and the orientation of cellulose microfibrils [2], our understanding of the composition of the cell wall that allows them to undergo repeated swelling and deflation remains surprisingly poor. Here, we show that the walls of guard cells are rich in un-esterified pectins. We identify a pectin methylesterase gene, PME6, which is highly expressed in guard cells and required for stomatal function. pme6-1 mutant guard cells have walls enriched in methyl-esterified pectin and show a decreased dynamic range in response to triggers of stomatal opening/closure, including elevated osmoticum, suggesting that abrogation of stomatal function reflects a mechanical change in the guard cell wall. Altered stomatal function leads to increased conductance and evaporative cooling, as well as decreased plant growth. The growth defect of the pme6-1 mutant is rescued by maintaining the plants in elevated CO 2 , substantiating gas exchange analyses, indicating that the mutant stomata can bestow an improved assimilation rate. Restoration of PME6 rescues guard cell wall pectin methyl-esterification status, stomatal function, and plant growth. Our results establish a link between gene expression in guard cells and their cell wall properties, with a corresponding effect on stomatal function and plant physiology. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

Early marijuana initiation: The link between prenatal marijuana exposure, early childhood behavior, and negative adult roles.

PubMed

Goldschmidt, Lidush; Richardson, Gale A; Larkby, Cynthia; Day, Nancy L

We investigated the associations among gestational factors including prenatal marijuana exposure (PME), child behavior at age 3, early age of onset of marijuana use (EAOM, <15years), and adult roles at 22years. Participants were drawn from the Maternal Health Practices and Child Development (MHPCD) Project, a longitudinal study of prenatal substance exposure in offspring who have been studied for over 22years since the prenatal phase. Data from the prenatal, birth, 3-, and 22-year phases (N=608) were used in the present study. Age of onset of offspring substance use was determined based on data from the 14-, 16-, and 22-year phases. The subjects were of lower socioeconomic status, 43% were Caucasian and the remaining were African-American, and 48% were males. Early childhood behavior was significantly (p<0.05) related to EAOM after controlling for PME, birth and childhood environmental risk factors, and Conduct Disorder. EAOM was significantly associated with negative adult roles including increased risk of being arrested (p<0.001), lower educational attainment (p<0.001), having a child without being married (p<0.05), and unemployment at 22years (p<0.001). The correlations between PME and negative adult roles and between early childhood behavior and negative adult roles were also statistically significant. Pathway analysis demonstrated that EAOM significantly mediated the associations between PME and fulfillment of adult roles and between early childhood behavior and adult roles. There are a number of intervention points that could be targeted that would have a long-term impact on lowering the probability of EAOM and less success in adult roles. Copyright © 2016 Elsevier Inc. All rights reserved.

The Atomic Origin of the Reflection Law

ERIC Educational Resources Information Center

Prytz, Kjell

2016-01-01

It will be demonstrated how the reflection law may be derived on an atomic basis using the plane wave approximation together with Huygens' principle. The model utilized is based on the electric dipole character of matter originating from its molecular constituents. This approach is not new but has, since it was first introduced by Ewald and Oseen…

On Top of the World: Chevrolet Television Advertising 1955 to 1965.

ERIC Educational Resources Information Center

Wicks, Jan L.

Through a review of data from the Campbell-Ewald Advertising Agency and its creative director, the Chevrolet car company, and a review of the award-winning television commercials, this paper explores the successful relationship between Chevrolet and that agency from 1955 to 1965. Following an introduction and a list the questions asked about both…

Detection of Phosphomonoester Signals in Proton-Decoupled 31P NMR Spectra of the Myocardium of Patients with Myocardial Hypertrophy

NASA Astrophysics Data System (ADS)

Jung, Wulf-Ingo; Sieverding, Ludger; Breuer, Johannes; Schmidt, Oliver; Widmaier, Stefan; Bunse, Michael; van Erckelens, Franz; Apitz, Jürgen; Dietze, Guenther J.; Lutz, Otto

1998-07-01

Proton-decoupled31P NMR spectroscopy at 1.5 T of the anterior left ventricular myocardium was used to monitor myocardial phosphate metabolism in asymptomatic patients with hypertrophic cardiomyopathy (HCM,n= 14) and aortic stenosis (AS,n= 12). In addition to the well-known phosphorus signals a phosphomonoester (PME) signal was detected at about 6.9 ppm in 7 HCM and 2 AS patients. This signal was not observed in the spectra of normal controls (n= 11). We suggest that in spectra of patients with myocardial hypertrophy the presence of a PME signal reflects alterations in myocardial glucose metabolism.

Ni-BaTiO3-Based Base-Metal Electrode (BME) Ceramic Capacitors for Space Applications

NASA Technical Reports Server (NTRS)

Liu, Donhang; Fetter, Lula; Meinhold, Bruce

2015-01-01

A multi-layer ceramic capacitor (MLCC) is a high-temperature (1350C typical) co-fired ceramic monolithic that is composed of many layers of alternately stacked oxide-based dielectric and internal metal electrodes. To make the dielectric layers insulating and the metal electrode layers conducting, only highly oxidation-resistant precious metals, such as platinum, palladium, and silver, can be used for the co-firing of insulating MLCCs in a regular air atmosphere. MLCCs made with precious metals as internal electrodes and terminations are called precious-metal electrode (PME) capacitors. Currently, all military and space-level applications only address the use of PME capacitors.

Process for functionalizing alkanes

DOEpatents

Bergman, Robert G.; Janowicz, Andrew H.; Periana-Pillai, Roy A.

1985-01-01

Process for functionalizing saturated hydrocarbons selectively in the terminal position comprising: (a) reacting said saturated hydrocarbons of the formula: RH where: H represents a hydrogen atom, and R represents a saturated hydrocarbon radical, with a metal complex of the formula: CpRhPMe.sub.3 H.sub.2 where: Cp represents a pentamethylated cyclopentadienyl radical, Rh represents a rhodium atom, P represents a phosphorous atom, Me represents a methyl group, H represents a hydrogen atom, in the presence of ultraviolet radiation at a temperature maintained at about -60.degree. to -17.degree. C. to form a hydridoalkyl complex of the formula: CpRhPMe.sub.3 RH (b) reacting said hydridoalkyl complex with a haloform of the formula: CHX.sub.3 where: X represents a bromine, iodine or chlorine atom, at a temperature in the range of about -60.degree. to -17.degree. C. to form the corresponding haloalkyl complex of step (a) having the formula: CpRhPMe.sub.3 RX; and, (c) reacting said haloalkyl complex formed in (b) with halogen (X.sub.2) at a temperature in the range of about -60.degree. to 25.degree. C. (i.e. ambient) to form a functional haloalkyl compound.

Ligand versus metal protonation of an iron hydrogenase active site mimic.

PubMed

Eilers, Gerriet; Schwartz, Lennart; Stein, Matthias; Zampella, Giuseppe; de Gioia, Luca; Ott, Sascha; Lomoth, Reiner

2007-01-01

The protonation behavior of the iron hydrogenase active-site mimic [Fe2(mu-adt)(CO)4(PMe3)2] (1; adt=N-benzyl-azadithiolate) has been investigated by spectroscopic, electrochemical, and computational methods. The combination of an adt bridge and electron-donating phosphine ligands allows protonation of either the adt nitrogen to give [Fe2(mu-Hadt)(CO)4(PMe3)2]+ ([1 H]+), the Fe-Fe bond to give [Fe2(mu-adt)(mu-H)(CO)4(PMe3)2]+ ([1 Hy]+), or both sites simultaneously to give [Fe2(mu-Hadt)(mu-H)(CO)4(PMe3)2]2+ ([1 HHy]2 +). Complex 1 and its protonation products have been characterized in acetonitrile solution by IR, (1)H, and (31)P NMR spectroscopy. The solution structures of all protonation states feature a basal/basal orientation of the phosphine ligands, which contrasts with the basal/apical structure of 1 in the solid state. Density functional calculations have been performed on all protonation states and a comparison between calculated and experimental spectra confirms the structural assignments. The ligand protonated complex [1 H]+ (pKa=12) is the initial, metastable protonation product while the hydride [1 Hy]+ (pKa=15) is the thermodynamically stable singly protonated form. Tautomerization of cation [1 H]+ to [1 Hy]+ does not occur spontaneously. However, it can be catalyzed by HCl (k=2.2 m(-1) s(-1)), which results in the selective formation of cation [1 Hy]+. The protonations of the two basic sites have strong mutual effects on their basicities such that the hydride (pK(a)=8) and the ammonium proton (pK(a)=5) of the doubly protonated cationic complex [1 HHy]2+ are considerably more acidic than in the singly protonated analogues. The formation of dication [1 HHy]2+ from cation [1 H]+ is exceptionally slow with perchloric or trifluoromethanesulfonic acid (k=0.15 m(-1) s(-1)), while the dication is formed substantially faster (k>10(2) m(-1) s(-1)) with hydrobromic acid. Electrochemically, 1 undergoes irreversible reduction at -2.2 V versus ferrocene, and this potential shifts to -1.6, -1.1, and -1.0 V for the cationic complexes [1 H]+, [1 Hy]+, and [1 HHy]2+, respectively, upon protonation. The doubly protonated form [1 HHy]2+ is reduced at less negative potential than all previously reported hydrogenase models, although catalytic proton reduction at this potential is characterized by slow turnover.

Three-dimensional weight-accumulation algorithm for generating multiple excitation spots in fast optical stimulation

NASA Astrophysics Data System (ADS)

Takiguchi, Yu; Toyoda, Haruyoshi

2017-11-01

We report here an algorithm for calculating a hologram to be employed in a high-access speed microscope for observing sensory-driven synaptic activity across all inputs to single living neurons in an intact cerebral cortex. The system is based on holographic multi-beam generation using a two-dimensional phase-only spatial light modulator to excite multiple locations in three dimensions with a single hologram. The hologram was calculated with a three-dimensional weighted iterative Fourier transform method using the Ewald sphere restriction to increase the calculation speed. Our algorithm achieved good uniformity of three dimensionally generated excitation spots; the standard deviation of the spot intensities was reduced by a factor of two compared with a conventional algorithm.

Three-dimensional weight-accumulation algorithm for generating multiple excitation spots in fast optical stimulation

NASA Astrophysics Data System (ADS)

Takiguchi, Yu; Toyoda, Haruyoshi

2018-06-01

We report here an algorithm for calculating a hologram to be employed in a high-access speed microscope for observing sensory-driven synaptic activity across all inputs to single living neurons in an intact cerebral cortex. The system is based on holographic multi-beam generation using a two-dimensional phase-only spatial light modulator to excite multiple locations in three dimensions with a single hologram. The hologram was calculated with a three-dimensional weighted iterative Fourier transform method using the Ewald sphere restriction to increase the calculation speed. Our algorithm achieved good uniformity of three dimensionally generated excitation spots; the standard deviation of the spot intensities was reduced by a factor of two compared with a conventional algorithm.

3D RISM theory with fast reciprocal-space electrostatics.

PubMed

Heil, Jochen; Kast, Stefan M

2015-03-21

The calculation of electrostatic solute-solvent interactions in 3D RISM ("three-dimensional reference interaction site model") integral equation theory is recast in a form that allows for a computational treatment analogous to the "particle-mesh Ewald" formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.

First-principles calculations of shear moduli for Monte Carlo-simulated Coulomb solids

NASA Technical Reports Server (NTRS)

Ogata, Shuji; Ichimaru, Setsuo

1990-01-01

The paper presents a first-principles study of the shear modulus tensor for perfect and imperfect Coulomb solids. Allowance is made for the effects of thermal fluctuations for temperatures up to the melting conditions. The present theory treats the cases of the long-range Coulomb interaction, where volume fluctuations should be avoided in the Ewald sums.

Discovery and development of x-ray diffraction

NASA Astrophysics Data System (ADS)

Jeong, Yeuncheol; Yin, Ming; Datta, Timir

2013-03-01

In 1912 Max Laue at University of Munich reasoned x-rays to be short wavelength electromagnetic waves and figured interference would occur when scattered off crystals. Arnold Sommerfeld, W. Wien, Ewald and others, raised objections to Laue's idea, but soon Walter Friedrich succeeded in recording x-ray interference patterns off copper sulfate crystals. But the Laue-Ewald's 3-dimensional formula predicted excess spots. Fewer spots were observed. William Lawrence Bragg then 22 year old studying at Cambridge University heard the Munich results from father William Henry Brag, physics professor at Univ of Leeds. Lawrence figured the spots are 2-d interference of x-ray wavelets reflecting off successive atomic planes and derived a simple eponymous equation, the Bragg equation d*sin(theta) = n*lamda. 1913 onward the Braggs dominated the crystallography. Max Laue was awarded the physics Nobel in 1914 and the Braggs shared the same in 1915. Starting with Rontgen's first ever prize in 1901, the importance of x-ray techniques is evident from the four out of a total 16 physics Nobels between 1901-1917. We will outline the historical back ground and importance of x-ray diffraction giving rise to techniques that even in 2013, remain work horses in laboratories all over the globe.

Enzymatic modification of a model homogalacturonan with the thermally tolerant pectin methylesterase from Citrus: 1. Nanostructural characterization, enzyme mode of action, and effect of pH.

PubMed

Cameron, Randall G; Luzio, Gary A; Vasu, Prasanna; Savary, Brett J; Williams, Martin A K

2011-03-23

Methyl ester distribution in pectin homogalacturonan has a major influence on functionality. Enzymatic engineering of the pectin nanostructure for tailoring functionality can expand the role of pectin as a food-formulating agent and the use of in situ modification in prepared foods. We report on the mode of action of a unique citrus thermally tolerant pectin methylesterase (TT-PME) and the nanostructural modifications that it produces. The enzyme was used to produce a controlled demethylesterification series from a model homogalacturonan. Oligogalacturonides released from the resulting demethylesterified blocks introduced by TT-PME using a limited endopolygalacturonase digestion were separated and quantified by high-pressure anion-exchange chromatography (HPAEC) coupled to an evaporative light-scattering detector (ELSD). The results were consistent with the predictions of a numerical simulation, which assumed a multiple-attack mechanism and a degree of processivity ∼10, at both pH 4.5 and 7.5. The average demethylesterified block size (0.6-2.8 nm) and number of average-sized blocks per molecule (0.8-1.9) differed, depending upon pH of the enzyme treatment. The mode of action of this enzyme and consequent nanostructural modifications of pectin differ from a previously characterized citrus salt-independent pectin methylesterase (SI-PME).

Requirement for Pectin Methyl Esterase and Preference for Fragmented over Native Pectins for Wall-associated Kinase-activated, EDS1/PAD4-dependent Stress Response in Arabidopsis*

PubMed Central

Kohorn, Bruce D.; Kohorn, Susan L.; Saba, Nicholas J.; Martinez, Victoriano Meco

2014-01-01

The wall-associated kinases (WAKs) have a cytoplasmic protein kinase domain that spans the plasma membrane and binds pectin in the extracellular matrix of plants. WAKs are required for cell expansion during Arabidopsis seedling development but are also an integral part of the response to pathogens and stress that present oligogalacturonides (OGs), which subsequently bind to WAKs and activate a MPK6 (mitogen-activated protein kinase)-dependent pathway. It was unclear how WAKs distinguish native pectin polymers and OGs to activate one or the other of these two pathways. A dominant allele of WAK2 constitutively activates the stress response, and we show here that the effect is dependent upon EDS1 and PAD4, transcriptional activators involved in the pathogen response. Moreover, the WAK2 dominant allele is suppressed by a null allele of a pectin methyl esterase (PME3) whose activity normally leads to cross-linking of pectins in the cell wall. Although OGs activate a transcriptional response in wild type, the response is enhanced in a pme3/pme3 null, consistent with a competition by OG and native polymers for activation of WAKs. This provides a plausible mechanism for WAKs to distinguish an expansion from a stress pathway. PMID:24855660

Progressive myoclonic epilepsies: definitive and still undetermined causes.

PubMed

Franceschetti, Silvana; Michelucci, Roberto; Canafoglia, Laura; Striano, Pasquale; Gambardella, Antonio; Magaudda, Adriana; Tinuper, Paolo; La Neve, Angela; Ferlazzo, Edoardo; Gobbi, Giuseppe; Giallonardo, Anna Teresa; Capovilla, Giuseppe; Visani, Elisa; Panzica, Ferruccio; Avanzini, Giuliano; Tassinari, Carlo Alberto; Bianchi, Amedeo; Zara, Federico

2014-02-04

To define the clinical spectrum and etiology of progressive myoclonic epilepsies (PMEs) in Italy using a database developed by the Genetics Commission of the Italian League against Epilepsy. We collected clinical and laboratory data from patients referred to 25 Italian epilepsy centers regardless of whether a positive causative factor was identified. PMEs of undetermined origins were grouped using 2-step cluster analysis. We collected clinical data from 204 patients, including 77 with a diagnosis of Unverricht-Lundborg disease and 37 with a diagnosis of Lafora body disease; 31 patients had PMEs due to rarer genetic causes, mainly neuronal ceroid lipofuscinoses. Two more patients had celiac disease. Despite extensive investigation, we found no definitive etiology for 57 patients. Cluster analysis indicated that these patients could be grouped into 2 clusters defined by age at disease onset, age at myoclonus onset, previous psychomotor delay, seizure characteristics, photosensitivity, associated signs other than those included in the cardinal definition of PME, and pathologic MRI findings. Information concerning the distribution of different genetic causes of PMEs may provide a framework for an updated diagnostic workup. Phenotypes of the patients with PME of undetermined cause varied widely. The presence of separate clusters suggests that novel forms of PME are yet to be clinically and genetically characterized.

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

PubMed Central

Ginn, Helen Mary; Roedig, Philip; Kuo, Anling; Evans, Gwyndaf; Sauter, Nicholas K.; Ernst, Oliver; Meents, Alke; Mueller-Werkmeister, Henrike; Miller, R. J. Dwayne; Stuart, David Ian

2016-01-01

The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallo­graphy experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and space group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image. PMID:27487826

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

DOE PAGES

Ginn, Helen Mary; Roedig, Philip; Kuo, Anling; ...

2016-08-01

The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallography experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and spacemore » group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image.« less

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

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

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas

2009-01-01

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors,more » other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million atom biological systems scale well up to 30k cores, producing 30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.« less

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.

PubMed

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

2009-10-13

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million-atom biological systems scale well up to ∼30k cores, producing ∼30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.

Expression patterns of cell wall-modifying genes from banana during fruit ripening and in relationship with finger drop

PubMed Central

Mbéguié-A-Mbéguié, D.; Hubert, O.; Baurens, F. C.; Matsumoto, T.; Chillet, M.; Fils-Lycaon, B.; Sidibé-Bocs, S.

2009-01-01

Few molecular studies have been devoted to the finger drop process that occurs during banana fruit ripening. Recent studies revealed the involvement of changes in the properties of cell wall polysaccharides in the pedicel rupture area. In this study, the expression of cell-wall modifying genes was monitored in peel tissue during post-harvest ripening of Cavendish banana fruit, at median area (control zone) and compared with that in the pedicel rupture area (drop zone). To this end, three pectin methylesterase (PME) and seven xyloglucan endotransglycosylase/hydrolase (XTH) genes were isolated. The accumulation of their mRNAs and those of polygalaturonase, expansin, and pectate lyase genes already isolated from banana were examined. During post-harvest ripening, transcripts of all genes were detected in both zones, but accumulated differentially. MaPME1, MaPG1, and MaXTH4 mRNA levels did not change in either zone. Levels of MaPME3 and MaPG3 mRNAs increased greatly only in the control zone and at the late ripening stages. For other genes, the main molecular changes occurred 1–4 d after ripening induction. MaPME2, MaPEL1, MaPEL2, MaPG4, MaXTH6, MaXTH8, MaXTH9, MaEXP1, MaEXP4, and MaEXP5 accumulated highly in the drop zone, contrary to MaXTH3 and MaXTH5, and MaEXP2 throughout ripening. For MaPG2, MaXET1, and MaXET2 genes, high accumulation in the drop zone was transient. The transcriptional data obtained from all genes examined suggested that finger drop and peel softening involved similar mechanisms. These findings also led to the proposal of a sequence of molecular events leading to finger drop and to suggest some candidates. PMID:19357434

[Massive transfusion of washed red blood cells: acid-base and electrolyth changes for different wash solutions].

PubMed

Sümpelmann, R; Schürholz, T; Marx, G; Ahrenshop, O; Zander, R

2003-09-01

The composition of normal saline (NaCl), the standard wash solution for cell saver autotransfusion, is considerably different from physiologic plasma values in small infants. Therefore, we investigated acid-base and electrolyte changes during massive cell saver autotransfusion with different wash solutions in young pigs. After approval by the animal protection authorities 15 young pigs (weight 10.6 +/- 1.1 kg, blood volume 848 +/- 88 ml, mean+/-SD) underwent 15 cycles of cell saver autotransfusion (Haemolite 2plus, Haemonetics). For each cycle, 100 ml arterial blood was withdrawn, washed with NaCl, physiologic multielectrolyte solution (PME, V Infusionslösung 296 mval Elektrolyte, Baxter) or physiologic erythrocyte protection solution (PEP, 3.2 % gelatine, pH 7.40, cHCO3 24 mmol/l), and then retransfused. Analyses of acid-base, electrolyte, and hematologic parameters were performed for systemic and washed blood samples. For NaCl there was a progressive decrease in systemic pH, HCO3 and base excess (BE) and an increase in chloride values (Cl) (p < 0.05). Use of PME slightly decreased pH (n. s.), whereas HCO3, BE and Cl remained stable. PEP slightly increased pH, HCO3 and BE, and decreased Cl (n. s.). Free hemoglobin increased in NaCl and PME (p < 0.05) and was below baseline in PEP (n. s.). Lactic acid course was comparable in all groups. The use of NaCl as wash solution for massive autotransfusion resulted in metabolic acidosis caused by dilution of HCO3 and increased Cl values. Fewer systemic acid-base and electrolyte changes were observed, when blood was washed with PME or PEP. The decreased hemoglobin release with PEP is possibly due to a gelatine specific electrostatic surface coating of erythrocyte membranes. For massive transfusion of washed red blood cells, physiologic multielectrolyte solution and physiologic erythrocyte protection solution should be preferred to NaCl, especially for small infants.

Quantum chemistry of the minimal CdSe clusters

NASA Astrophysics Data System (ADS)

Yang, Ping; Tretiak, Sergei; Masunov, Artëm E.; Ivanov, Sergei

2008-08-01

Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding energies are systematically examined. The role played by positive charges on ligand binding is also explored. The calculated binding energies for various ligands L are found to decrease in the order OPMe3>OPH3>NH2Me>=NH3>=NMe3>PMe3>PH3 for neutral clusters and OPMe3>OPH3>PMe3>=NMe3>=NH2Me>=NH3>PH3 and OPMe3>OPH3>NH2Me>=NMe3>=PMe3>=NH3>PH3 for single and double ligations of positively charged Cd2Se22+ cluster, respectively.

Three Questions about the Enceladus Plumes: Are Large Vapor Chambers Necessary? Do the Plumes Vary in Strength from Year to Year? Do Fractal Aggregates Fit the Brightness Data as Well as Solid Ice?

NASA Astrophysics Data System (ADS)

Ingersoll, A. P.; Nakajima, M.; Ewald, S.; Gao, P.

2015-12-01

Postberg et al (2009) argued that the observed plume activity requires large vapor chambers above the evaporating liquid (left figure). Here we argue that large vapor chambers are unnecessary, and that a liquid-filled crack 1 meter wide extending along the 500 km length of the tiger stripes would be an adequate source (right figure). We consider controlled boiling (companion paper by Nakajima and Ingersoll 2015AGU) regulated by friction between the gas and the walls. Postberg et al use formulas from Rayleigh-Benard convection, which we argue does not apply when bubbles are transferring their latent heat across the liquid-gas interface. We show that modest convection currents in the liquid (few cm/s) can supply energy to the boiling zone and prevent it from freezing. Hedman et al (2013) reported brightness variations with orbital phase, but they also reported that their 2005 observations were roughly 50% higher than the 2009 observations. Here we extend the observation period to 2015 (Ingersoll and Ewald 2015). Our analysis relies on ISS images whereas Hedman et al rely on VIMS near-IR images, which have 40 times lower resolution. We successfully separate the brightness of the plume from the E-ring background. Our earlier analysis of the particle size distribution (Ingersoll and Ewald 2011) allows us to correct for differences in scattering angle. We confirm a general decline in activity over the 10-year period, but we find hints of fluctuations on shorter time scales. Kempf (Cassini project science meeting, Jan 22, 2015) reported that the mass of particles in the plumes could be an order of magnitude less than that reported by Ingersoll and Ewald (2011). Kempf used in situ particle measurements by CDA, whereas I&E used brightness observations and the assumption that the particles are solid ice. Here we show (Gao et al 2015AGU) that fractal aggregates fit the brightness data just as well as solid ice, and are consistent with the lower mass reported by Kempf.

Holographic 3D multi-spot two-photon excitation for fast optical stimulation in brain

NASA Astrophysics Data System (ADS)

Takiguchi, Yu; Toyoda, Haruyoshi

2017-04-01

We report here a holographic high speed accessing microscope of sensory-driven synaptic activity across all inputs to single living neurons in the context of the intact cerebral cortex. This system is based on holographic multiple beam generation with spatial light modulator, we have demonstrated performance of the holographic excitation efficiency in several in vitro prototype system. 3D weighted iterative Fourier Transform method using the Ewald sphere in consideration of calculation speed has been adopted; multiple locations can be patterned in 3D with single hologram. Standard deviation of intensities of spots are still large due to the aberration of the system and/or hologram calculation, we successfully excited multiple locations of neurons in living mouse brain to monitor the calcium signals.

ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.

PubMed

Marsili, Simone; Signorini, Giorgio Federico; Chelli, Riccardo; Marchi, Massimo; Procacci, Piero

2010-04-15

We present the new release of the ORAC engine (Procacci et al., Comput Chem 1997, 18, 1834), a FORTRAN suite to simulate complex biosystems at the atomistic level. The previous release of the ORAC code included multiple time steps integration, smooth particle mesh Ewald method, constant pressure and constant temperature simulations. The present release has been supplemented with the most advanced techniques for enhanced sampling in atomistic systems including replica exchange with solute tempering, metadynamics and steered molecular dynamics. All these computational technologies have been implemented for parallel architectures using the standard MPI communication protocol. ORAC is an open-source program distributed free of charge under the GNU general public license (GPL) at http://www.chim.unifi.it/orac. 2009 Wiley Periodicals, Inc.

Media Teleconference: NOAA climate forecaster to discuss status of El Niño

Science.gov Websites

Media Contact NOAA HQ John Ewald 240-429-6127 NOAA NCEI Katy Matthews 828-257-3136 NASA GISS Michael Cabbage/ Leslie McCarthy 212-678-5516 / 5507 NASA HQ Steve Cole 202-358-0918 Wednesday: NOAA, NASA to experts from NOAA and NASA will announce new data on 2015 global temperatures during a media

MOLSIM: A modular molecular simulation software

PubMed Central

Jurij, Reščič

2015-01-01

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:25994597

Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system.

PubMed

Fukuda, Ikuo

2013-11-07

The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

Requirement for pectin methyl esterase and preference for fragmented over native pectins for wall-associated kinase-activated, EDS1/PAD4-dependent stress response in Arabidopsis.

PubMed

Kohorn, Bruce D; Kohorn, Susan L; Saba, Nicholas J; Martinez, Victoriano Meco

2014-07-04

The wall-associated kinases (WAKs) have a cytoplasmic protein kinase domain that spans the plasma membrane and binds pectin in the extracellular matrix of plants. WAKs are required for cell expansion during Arabidopsis seedling development but are also an integral part of the response to pathogens and stress that present oligogalacturonides (OGs), which subsequently bind to WAKs and activate a MPK6 (mitogen-activated protein kinase)-dependent pathway. It was unclear how WAKs distinguish native pectin polymers and OGs to activate one or the other of these two pathways. A dominant allele of WAK2 constitutively activates the stress response, and we show here that the effect is dependent upon EDS1 and PAD4, transcriptional activators involved in the pathogen response. Moreover, the WAK2 dominant allele is suppressed by a null allele of a pectin methyl esterase (PME3) whose activity normally leads to cross-linking of pectins in the cell wall. Although OGs activate a transcriptional response in wild type, the response is enhanced in a pme3/pme3 null, consistent with a competition by OG and native polymers for activation of WAKs. This provides a plausible mechanism for WAKs to distinguish an expansion from a stress pathway. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Conserved and divergent expression patterns of markers of axial development in the laboratory opossum, Monodelphis domestica.

PubMed

Yoshida, Michio; Kajikawa, Eriko; Yamamoto, Daisuke; Kurokawa, Daisuke; Yonemura, Shigenobu; Kobayashi, Kensaku; Kiyonari, Hiroshi; Aizawa, Shinichi

2016-12-01

Previous comparative studies suggest that the requirement for Nodal in epiblast and hypoblast development is unique to mammalians. Expression of anterior visceral endoderm (AVE) genes in the visceral endoderm and of their orthologs in the hypoblast may be unique to mammalians and avians, and is absent in the reptilian hypoblast. Axis formation in reptiles is signaled by the formation of the posterior marginal epiblast (PME), which expresses a series of primitive streak genes. To assess the phylogenetic origin of Nodal and AVE gene expression and axis formation in amniotes, we examined marker gene expression in gray short-tailed opossum, a metatherian. Nodal was expressed in neither epiblast nor hypoblast of opossum embryos. No AVE genes were expressed in the opossum hypoblast. Attainment of polarity in the embryonic disk was signaled by Nodal, Wnt3a, Fgf8, and Bra expression in the PME at 8.5 days post-coitus. Nodal expression in epiblast or hypoblast may be unique to eutherians. AVE gene expression in visceral endoderm and hypoblast may have been independently acquired in eutherian and avian lineages. PME formation appears to be the event that signals axis formation in reptilian and metatherian embryos, and thus may be an ancestral characteristic of basal amniotes. Developmental Dynamics 245:1176-1188, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Synthesis of silyl iron hydride via Si-H activation and its dual catalytic application in the hydrosilylation of carbonyl compounds and dehydration of benzamides.

PubMed

Ren, Shishuai; Xie, Shangqing; Zheng, Tingting; Wang, Yangyang; Xu, Shilu; Xue, Benjing; Li, Xiaoyan; Sun, Hongjian; Fuhr, Olaf; Fenske, Dieter

2018-03-28

The hydrido silyl iron complex (o-Ph 2 PC 6 H 4 SiMe 2 )Fe(PMe 3 ) 3 H (2) was obtained via the activation of the Si-H bond of the bidentate silyl ligand o-Ph 2 P(C 6 H 4 )SiMe 2 H (1) by Fe(PMe 3 ) 4 . 2 showed good to excellent catalytic activity in both the reduction of aldehydes/ketones and the dehydration of benzamide. In addition, with complex 2 as a catalyst, α,β-unsaturated carbonyls could be selectively reduced to the corresponding α,β-unsaturated alcohols. The mechanisms of the formation of 2 and the catalytic dehydration process are proposed and partly experimentally verified.

First-principles simulations of electrostatic interactions between dust grains

NASA Astrophysics Data System (ADS)

Itou, H.; Amano, T.; Hoshino, M.

2014-12-01

We investigated the electrostatic interaction between two identical dust grains of an infinite mass immersed in homogeneous plasma by employing first-principles N-body simulations combined with the Ewald method. We specifically tested the possibility of an attractive force due to overlapping Debye spheres (ODSs), as was suggested by Resendes et al. [Phys. Lett. A 239, 181-186 (1998)]. Our simulation results demonstrate that the electrostatic interaction is repulsive and even stronger than the standard Yukawa potential. We showed that the measured electric field acting on the grain is highly consistent with a model electrostatic potential around a single isolated grain that takes into account a correction due to the orbital motion limited theory. Our result is qualitatively consistent with the counterargument suggested by Markes and Williams [Phys. Lett. A 278, 152-158 (2000)], indicating the absence of the ODS attractive force.

Sampling the energy landscape of Pt13 with metadynamics

NASA Astrophysics Data System (ADS)

Pavan, Luca; Di Paola, Cono; Baletto, Francesca

2013-02-01

The potential energy surface of a metallic nanoparticle formed by 13 atoms of platinum is efficiently explored using metadynamics in combination with empirical potential molecular dynamics. The scenario obtained is wider and more complex of what was previously reported: more than thirty independent energy basins are found, corresponding to different local minima of Pt. It is demonstrated that in almost all the cases these motifs are local minima even at ab-initio level, hence proving the effectiveness of the method to sample the energy landscape. A classification of the minima in structural families is proposed, and a discussion regarding the shape and the connections between energy basins is reported. ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters, edited by Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle.

The conformations of 13-vertex ML2C2B10 metallacarboranes: experimental and computational studies.

PubMed

Dalby, Kelly J; Ellis, David; Erhardt, Stefan; McIntosh, Ruaraidh D; Macgregor, Stuart A; Rae, Karen; Rosair, Georgina M; Settels, Volker; Welch, Alan J; Hodson, Bruce E; McGrath, Thomas D; Stone, F Gordon A

2007-03-21

The docosahedral metallacarboranes 4,4-(PMe(2)Ph)2-4,1,6-closo-PtC(2)B(10)H(12), 4,4-(PMe(2)Ph)2-4,1,10-closo-PtC(2)B(10)H(12), and [N(PPh(3))2][4,4-cod-4,1,10-closo-RhC(2)B(10)H(12)] were prepared by reduction/metalation of either 1,2-closo-C(2)B(10)H(12) or 1,12-closo-C(2)B(10)H(12). All three species were fully characterized, with a particular point of interest of the latter being the conformation of the {ML2} fragment relative to the carborane ligand face. Comparison with conformations previously established for six other ML(2)C(2)B(10) species of varying heteroatom patterns (4,1,2-MC(2)B(10), 4,1,6-MC(2)B(10), 4,1,10-MC(2)B(10), and 4,1,12-MC(2)B(10)) reveals clear preferences. In all cases a qualitative understanding of these was afforded by simple MO arguments applied to the model heteroarene complexes [(PH3)2PtC(2)B(4)H(6)]2- and [(PH3)2PtCB(5)H(6)]3-. Moreover, DFT calculations on [(PH3)2PtC(2)B(4)H(6)]2- in its various isomeric forms approximately reproduced the observed conformations in the 4,1,2-, 4,1,6-, and 4,1,10-MC(2)B(10) species, although analogous calculations on [(PH3)2PtCB(5)H(6)]3- did not reproduce the conformation observed in the 4,1,12-MC(2)B(10) metallacarborane. DFT calculations on (PH3)2PtC(2)B(10)H(12) yielded good agreement with experimental conformations in all four isomeric cases. Apparent discrepancies between observed and computed Pt-C distances were probed by further refinement of the 4,1,2- model to 1,2-(CH2)3-4,4-(PMe3)2-4,1,2-closo-PtC(2)B(10)H(10). This still has a more distorted structure than measured experimentally for 1,2-(CH2)3-4,4-(PMe(2)Ph)2-4,1,2-closo-PtC(2)B(10)H(10), but the structural differences lie on a very shallow potential energy surface. For the model compound a henicosahedral transition state was located 8.3 kcal mol(-1) above the ground-state structure, consistent with the fluxionality of 1,2-(CH2)3-4,4-(PMe(2)Ph)2-4,1,2-closo-PtC(2)B(10)H(10) in solution.

Dual emission behavior of phenyleneethynylene gold(I) complexes dictated by intersystem crossing: a theoretical perspective.

PubMed

Wang, Li; Li, Yuanyuan; Zhang, Yanxin; He, Hongqing; Zhang, Jinglai

2015-02-25

In commonly studied gold(I) complexes with oligo (o-, p-, or m-phenyleneethynylene) (PE) ligands, an intriguing photophysical behavior is dual emission composed of fluorescence from S1 and phosphorescence from T1 which is dictated by effective intersystem crossing (ISC) process. In order to explore the salient photodynamics of such oligo-PE gold(I) complexes effectively, we have deliberately chosen three model complexes, namely, Ph-C≡C-Au(PMe3) (1a') and Ph-C≡C-(1,m)C6H4-C≡C-Au(PMe3) (m=4, 2a'; m=3, 3a') in place of the real system. Firstly, electronic structure methods based on DFT and TD-DFT are utilized to perform optimization calculations for the ground- and lowest-lying excited states, respectively. Next, basic photophysical properties including absorption and emission spectra are investigated by TD-DFT under the optimized geometries. Besides, on the basis of the electronic spectra herein, we succeed in searching for surface intersections as the minima on the seam of singlet-triplet surface crossings (SCs) at the CASSCF level of theory. By integration of the results available, the process of delayed fluorescence of triplet-triplet annihilation (TTA) and phosphorescence was displayed in detail with SCs playing the lead in monitoring the ISC. Copyright © 2014 Elsevier B.V. All rights reserved.

Wounding coordinately induces cell wall protein, cell cycle and pectin methyl esterase genes involved in tuber closing layer and wound periderm development.

PubMed

Neubauer, Jonathan D; Lulai, Edward C; Thompson, Asunta L; Suttle, Jeffrey C; Bolton, Melvin D

2012-04-15

Little is known about the coordinate induction of genes that may be involved in agriculturally important wound-healing events. In this study, wound-healing events were determined together with wound-induced expression profiles of selected cell cycle, cell wall protein, and pectin methyl esterase genes using two diverse potato genotypes and two harvests (NDTX4271-5R and Russet Burbank tubers; 2008 and 2009 harvests). By 5 d after wounding, the closing layer and a nascent phellogen had formed. Phellogen cell divisions generated phellem layers until cessation of cell division at 28 d after wounding for both genotypes and harvests. Cell cycle genes encoding epidermal growth factor binding protein (StEBP), cyclin-dependent kinase B (StCDKB) and cyclin-dependent kinase regulatory subunit (StCKS1At) were induced by 1 d after wounding; these expressions coordinated with related phellogen formation and the induction and cessation of phellem cell formation. Genes encoding the structural cell wall proteins extensin (StExt1) and extensin-like (StExtlk) were dramatically up-regulated by 1-5 d after wounding, suggesting involvement with closing layer and later phellem cell layer formation. Wounding up-regulated pectin methyl esterase genes (StPME and StPrePME); StPME expression increased during closing layer and phellem cell formation, whereas maximum expression of StPrePME occurred at 5-14 d after wounding, implicating involvement in later modifications for closing layer and phellem cell formation. The coordinate induction and expression profile of StTLRP, a gene encoding a cell wall strengthening "tyrosine-and lysine-rich protein," suggested a role in the formation of the closing layer followed by phellem cell generation and maturation. Collectively, the genes monitored were wound-inducible and their expression profiles markedly coordinated with closing layer formation and the index for phellogen layer meristematic activity during wound periderm development; results were more influenced by harvest than genotype. Importantly, StTLRP was the only gene examined that may be involved in phellogen cell wall thickening after cessation of phellogen cell division. Published by Elsevier GmbH.

Structural and spectroscopic features of mixed valent Fe(II)Fe(I) complexes and factors related to the rotated configuration of diiron hydrogenase.

PubMed

Hsieh, Chung-Hung; Erdem, Ozlen F; Harman, Scott D; Singleton, Michael L; Reijerse, Edward; Lubitz, Wolfgang; Popescu, Codrina V; Reibenspies, Joseph H; Brothers, Scott M; Hall, Michael B; Darensbourg, Marcetta Y

2012-08-08

The compounds of this study have yielded to complementary structural, spectroscopic (Mössbauer, EPR/ENDOR, IR), and computational probes that illustrate the fine control of electronic and steric features that are involved in the two structural forms of (μ-SRS)[Fe(CO)2PMe3]2(0,+) complexes. The installation of bridgehead bulk in the -SCH2CR2CH2S- dithiolate (R = Me, Et) model complexes produces 6-membered FeS2C3 cyclohexane-type rings that produce substantial distortions in Fe(I)Fe(I) precursors. Both the innocent (Fc(+)) and the noninnocent or incipient (NO(+)/CO exchange) oxidations result in complexes with inequivalent iron centers in contrast to the Fe(I)Fe(I) derivatives. In the Fe(II)Fe(I) complexes of S = 1/2, there is complete inversion of one square pyramid relative to the other with strong super hyperfine coupling to one PMe3 and weak SHFC to the other. Remarkably, diamagnetic complexes deriving from isoelectronic replacement of CO by NO(+), {(μ-SRS)[Fe(CO)2PMe3] [Fe(CO)(NO)PMe3](+)}, are also rotated and exist in only one isomeric form with the -SCH2CR2CH2S- dithiolates, in contrast to R = H ( Olsen , M. T. ; Bruschi , M. ; De Gioia , L. ; Rauchfuss , T. B. ; Wilson , S. R. J. Am. Chem. Soc. 2008 , 130 , 12021 -12030 ). The results and redox levels determined from the extensive spectroscopic analyses have been corroborated by gas-phase DFT calculations, with the primary spin density either localized on the rotated iron in the case of the S = 1/2 compound, or delocalized over the {Fe(NO)} unit in the S = 0 complex. In the latter case, the nitrosyl has effectively shifted electron density from the Fe(I)Fe(I) bond, repositioning it onto the spin coupled Fe-N-O unit such that steric repulsion is sufficient to induce the rotated structure in the Fe(II)-{Fe(I)((•)NO)}(8) derivatives.

Biochemical metabolic changes assessed by 31P magnetic resonance spectroscopy after radiation-induced hepatic injury in rabbits

PubMed Central

Yu, Ri-Sheng; Hao, Liang; Dong, Fei; Mao, Jian-Shan; Sun, Jian-Zhong; Chen, Ying; Lin, Min; Wang, Zhi-Kang; Ding, Wen-Hong

2009-01-01

AIM: To compare the features of biochemical metabolic changes detected by hepatic phosphorus-31 magnetic resonance spectroscopy (31P MRS) with the liver damage score (LDS) and pathologic changes in rabbits and to investigate the diagnostic value of 31P MRS in acute hepatic radiation injury. METHODS: A total of 30 rabbits received different radiation doses (ranging 5-20 Gy) to establish acute hepatic injury models. Blood biochemical tests, 31P MRS and pathological examinations were carried out 24 h after irradiation. The degree of injury was evaluated according to LDS and pathology. Ten healthy rabbits served as controls. The MR examination was performed on a 1.5 T imager using a 1H/31P surface coil by the 2D chemical shift imaging technique. The relative quantities of phosphomonoesters (PME), phosphodiesters (PDE), inorganic phosphate (Pi) and adenosine triphosphate (ATP) were measured. The data were statistically analyzed. RESULTS: (1) Relative quantification of phosphorus metabolites: (a) ATP: there were significant differences (P < 0.05) (LDS-groups: control group vs mild group vs moderate group vs severe group, 1.83 ± 0.33 vs 1.55 ± 0.24 vs 1.27 ± 0.09 vs 0.98 ± 0.18; pathological groups: control group vs mild group vs moderate group vs severe group, 1.83 ± 0.33 vs 1.58 ± 0.25 vs 1.32 ± 0.07 vs 1.02 ± 0.18) of ATP relative quantification among control group, mild injured group, moderate injured group, and severe injured group according to both LDS grading and pathological grading, respectively, and it decreased progressively with the increased degree of injury (r = -0.723, P = 0.000). (b) PME and Pi; the relative quantification of PME and Pi decreased significantly in the severe injured group, and the difference between the control group and severe injured group was significant (P < 0.05) (PME: LDS-control group vs LDS-severe group, 0.86 ± 0.23 vs 0.58 ± 0.22, P = 0.031; pathological control group vs pathological severe group, 0.86 ± 0.23 vs 0.60 ± 0.21, P = 0.037; Pi: LDS-control group vs LDS-severe group, 0.74 ± 0.18 vs 0.43 ± 0.14, P = 0.013; pathological control group vs pathological severe group, 0.74 ± 0.18 vs 0.43 ± 0.14, P = 0.005) according to LDS grading and pathological grading, respectively. (c) PDE; there were no significant differences among groups according to LDS grading, and no significant differences between the control group and experimental groups according to pathological grading. (2) The ratio of relative quantification of phosphorus metabolites: significant differences (P < 0.05) (LDS-moderate group and LDS-severe group vs LDS-control group and LDS-mild group, 1.94 ± 0.50 and 1.96 ± 0.72 vs 1.43 ± 0.31 and 1.40 ± 0.38) were only found in PDE/ATP between the moderate injured group, the severe injured group and the control group, the mild injured group. No significant difference was found in other ratios of relative quantification of phosphorus metabolites. CONCLUSION: 31P MRS is a useful method to evaluate early acute hepatic radiation injury. The relative quantification of hepatic ATP levels, which can reflect the pathological severity of acute hepatic radiation injury, is correlated with LDS. PMID:19522022

Role of pectolytic enzymes in the programmed separation of cells from the root cap of higher plants. Final report

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

Hawes, M.C.

1995-03-01

The objective of this research was to develop a model system to study border cell separation in transgenic pea roots. In addition, the hypothesis that genes encoding pectolytic enzymes in the root cap play a role in the programmed separation of root border cells from the root tip was tested. The following objectives have been accomplished: (1) the use of transgenic hairy roots to study border cell separation has been optimized for Pisum sativum; (2) a cDNA encoding a root cap pectinmethylesterase (PME) has been cloned; (3) PME and polygalacturonase activities in cell walls of the root cap have beenmore » characterized and shown to be correlated with border cell separation. A fusion gene encoding pectate lyase has also been transformed into pea hairy root cells.« less

Highly selective potentiometric and colorimetric determinations of cobalt (II) ion using thiazole based ligands.

PubMed

Singhal, Divya; Singh, Ashok Kumar; Upadhyay, Anjali

2014-12-01

New PVC-membrane electrodes were prepared by using 2-((thiazol-2-ylimino)methyl)phenol (L1) and 2-((thiazol-2-ylamino)methyl)phenol (L2) and explored as Co(II) selective electrodes. The effect of various plasticizers and anion excluder was studied in detail and improved performance was observed. It was found that the electrode based on L1 shows better response characteristics in comparison to L2. Optimum performance was observed for the membrane electrode having a composition of L1:NaTPB:DBP:PVC≡2:8:78:62 (w/w, mg). The performance of PME based on L1 was compared with that of CGE. The electrodes exhibit Nernstian slope for Co(II) ions with a limit of detection of 6.91×10(-7) mol L(-1) for PME and 7.94×10(-8) mol L(-1) for CGE. The response time for PME and CGE was found to be 15s and 12 s respectively. The potentiometric responses are independent in the pH range 3.0-9.0 for CGE. The CGE could be used for a period of 90 days. The CGE was used as an indicator electrode in potentiometric titration of EDTA with Co(2+) ion. Further the selectivity of the L1 and L2 was also confirmed by the UV-vis and colorimetric studies and found that L1 is more selective for Co(II) ion. Copyright © 2014 Elsevier B.V. All rights reserved.

HIGHLY METHYL ESTERIFIED SEEDS is a pectin methyl esterase involved in embryo development.

PubMed

Levesque-Tremblay, Gabriel; Müller, Kerstin; Mansfield, Shawn D; Haughn, George W

2015-03-01

Homogalacturonan pectin domains are synthesized in a highly methyl-esterified form that later can be differentially demethyl esterified by pectin methyl esterase (PME) to strengthen or loosen plant cell walls that contain pectin, including seed coat mucilage, a specialized secondary cell wall of seed coat epidermal cells. As a means to identify the active PMEs in seed coat mucilage, we identified seven PMEs expressed during seed coat development. One of these, HIGHLY METHYL ESTERIFIED SEEDS (HMS), is abundant during mucilage secretion, peaking at 7 d postanthesis in both the seed coat and the embryo. We have determined that this gene is required for normal levels of PME activity and homogalacturonan methyl esterification in the seed. The hms-1 mutant displays altered embryo morphology and mucilage extrusion, both of which are a consequence of defects in embryo development. A significant decrease in the size of cells in the embryo suggests that the changes in embryo morphology are a consequence of lack of cell expansion. Progeny from a cross between hms-1 and the previously characterized PME inhibitor5 overexpression line suggest that HMS acts independently from other cell wall-modifying enzymes in the embryo. We propose that HMS is required for cell wall loosening in the embryo to facilitate cell expansion during the accumulation of storage reserves and that its role in the seed coat is masked by redundancy. © 2015 American Society of Plant Biologists. All Rights Reserved.

.NET INTEROPERABILITY GUIDELINES

EPA Science Inventory

The CAPE-OPEN middleware standards were created to allow process modelling components (PMCs) developed by third parties to be used in any process modelling environment (PME) utilizing these standards. The CAPE-OPEN middleware specifications were based upon both Microsoft's Compo...

High-resolution hydrodynamic chromatographic separation of large DNA using narrow, bare open capillaries: a rapid and economical alternative technology to pulsed-field gel electrophoresis?

PubMed

Liu, Lei; Veerappan, Vijaykumar; Pu, Qiaosheng; Cheng, Chang; Wang, Xiayan; Lu, Liping; Allen, Randy D; Guo, Guangsheng

2014-01-07

A high-resolution, rapid, and economical hydrodynamic chromatographic (HDC) method for large DNA separations in free solution was developed using narrow (5 μm diameter), bare open capillaries. Size-based separation was achieved in a chromatographic format with larger DNA molecules being eluting faster than smaller ones. Lambda DNA Mono Cut Mix was baseline-separated with the percentage resolutions generally less than 9.0% for all DNA fragments (1.5 to 48.5 kbp) tested in this work. High efficiencies were achieved for large DNA from this chromatographic technique, and the number of theoretical plates reached 3.6 × 10(5) plates for the longest (48.5 kbp) and 3.7 × 10(5) plates for the shortest (1.5 kbp) fragments. HDC parameters and performances were also discussed. The method was further applied for fractionating large DNA fragments from real-world samples (SacII digested Arabidopsis plant bacterial artificial chromosome (BAC) DNA and PmeI digested Rice BAC DNA) to demonstrate its feasibility for BAC DNA finger printing. Rapid separation of PmeI digested Rice BAC DNA covering from 0.44 to 119.041 kbp was achieved in less than 26 min. All DNA fragments of these samples were baseline separated in narrow bare open capillaries, while the smallest fragment (0.44 kbp) was missing in pulsed-field gel electrophoresis (PFGE) separation mode. It is demonstrated that narrow bare open capillary chromatography can realize a rapid separation for a wide size range of DNA mixtures that contain both small and large DNA fragments in a single run.

General point dipole theory for periodic metasurfaces: magnetoelectric scattering lattices coupled to planar photonic structures.

PubMed

Chen, Yuntian; Zhang, Yan; Femius Koenderink, A

2017-09-04

We study semi-analytically the light emission and absorption properties of arbitrary stratified photonic structures with embedded two-dimensional magnetoelectric point scattering lattices, as used in recent plasmon-enhanced LEDs and solar cells. By employing dyadic Green's function for the layered structure in combination with the Ewald lattice summation to deal with the particle lattice, we develop an efficient method to study the coupling between planar 2D scattering lattices of plasmonic, or metamaterial point particles, coupled to layered structures. Using the 'array scanning method' we deal with localized sources. Firstly, we apply our method to light emission enhancement of dipole emitters in slab waveguides, mediated by plasmonic lattices. We benchmark the array scanning method against a reciprocity-based approach to find that the calculated radiative rate enhancement in k-space below the light cone shows excellent agreement. Secondly, we apply our method to study absorption-enhancement in thin-film solar cells mediated by periodic Ag nanoparticle arrays. Lastly, we study the emission distribution in k-space of a coupled waveguide-lattice system. In particular, we explore the dark mode excitation on the plasmonic lattice using the so-called array scanning method. Our method could be useful for simulating a broad range of complex nanophotonic structures, i.e., metasurfaces, plasmon-enhanced light emitting systems and photovoltaics.

Genetics Home Reference: spinal muscular atrophy with progressive myoclonic epilepsy

MedlinePlus

... myoclonic epilepsy Spinal muscular atrophy with progressive myoclonic epilepsy Printable PDF Open All Close All Enable Javascript ... boxes. Description Spinal muscular atrophy with progressive myoclonic epilepsy (SMA-PME) is a neurological condition that causes ...

Photocatalytic acceptorless alkane dehydrogenation: scope, mechanism, and conquering deactivation with carbon dioxide.

PubMed

Chowdhury, Abhishek Dutta; Julis, Jennifer; Grabow, Kathleen; Hannebauer, Bernd; Bentrup, Ursula; Adam, Martin; Franke, Robert; Jackstell, Ralf; Beller, Matthias

2015-01-01

Alkane dehydrogenation is of special interest for basic science but also offers interesting opportunities for industry. The existing dehydrogenation methodologies make use of heterogeneous catalysts, which suffer from harsh reaction conditions and a lack of selectivity, whereas homogeneous methodologies rely mostly on unsolicited waste generation from hydrogen acceptors. Conversely, acceptorless photochemical alkane dehydrogenation in the presence of trans-Rh(PMe3 )2 (CO)Cl can be regarded as a more benign and atom efficient alternative. However, this methodology suffers from catalyst deactivation over time. Herein, we provide a detailed investigation of the trans-Rh(PMe3 )2 (CO)Cl-photocatalyzed alkane dehydrogenation using spectroscopic and theoretical investigations. These studies inspired us to utilize CO2 to prevent catalyst deactivation, which leads eventually to improved catalyst turnover numbers in the dehydrogenation of alkanes that include liquid organic hydrogen carriers. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure-reactivity relationships in the hydrogenation of carbon dioxide with ruthenium complexes bearing pyridinylazolato ligands.

PubMed

Muller, Keven; Sun, Yu; Heimermann, Andreas; Menges, Fabian; Niedner-Schatteburg, Gereon; van Wüllen, Christoph; Thiel, Werner R

2013-06-10

Pyridinylazolato (N-N') ruthenium(II) complexes of the type [(N-N')RuCl(PMe3)3] have been obtained in high yields by treating the corresponding functionalised azolylpyridines with [RuCl2 (PMe3)4] in the presence of a base. (15)N NMR spectroscopy was used to elucidate the electronic influence of the substituents attached to the azolyl ring. The findings are in agreement with slight differences in the bond lengths of the ruthenium complexes. Furthermore, the electronic nature of the azolate moiety modulates the catalytic activity of the ruthenium complexes in the hydrogenation of carbon dioxide under supercritical conditions and in the transfer hydrogenation of acetophenone. DFT calculations were performed to shed light on the mechanism of the hydrogenation of carbon dioxide and to clarify the impact of the electronic nature of the pyridinylazolate ligands. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

An Interactive Computer Aided Design and Analysis Package.

DTIC Science & Technology

1986-03-01

Al-A167 114 AN INTERACTIVE COMPUTER AIDED DESIGN MUD ANAILYSIS 1/𔃼 PACKAGE(U) NAVAL POSTGRADUATE SCHOOL NONTEREY CA T L EUALD "AR 86 UNCLSSIFIED F... SCHOOL Monterey, California DTIC .LECTE MAYOS THESIS AN INTERACTIVE COMPUTER AIDED DESIGN AND ANALYSIS PACKAGE by Terrence L. Ewald March 1986 jThesis...ORGANIZATION Naval Postgraduate School (if dAp90h81111) Naval Postgraduate School . 62A 6C. ADDRESS (0ty. State, and ZIP Code) 7b. ADDRESS (City State. and

Progressive myoclonic epilepsy as an adult-onset manifestation of Leigh syndrome due to m.14487T>C.

PubMed

Dermaut, B; Seneca, S; Dom, L; Smets, K; Ceulemans, L; Smet, J; De Paepe, B; Tousseyn, S; Weckhuysen, S; Gewillig, M; Pals, P; Parizel, P; De Bleecker, J L; Boon, P; De Meirleir, L; De Jonghe, P; Van Coster, R; Van Paesschen, W; Santens, P

2010-01-01

m.14487T>C, a missense mutation (p.M63V) affecting the ND6 subunit of complex I of the mitochondrial respiratory chain, has been reported in isolated childhood cases with Leigh syndrome (LS) and progressive dystonia. Adult-onset phenotypes have not been reported. To determine the clinical-neurological spectrum and associated mutation loads in an extended m.14487T>C family. A genotype-phenotype correlation study of a Belgian five-generation family with 12 affected family members segregating m.14487T>C was carried out. Clinical and mutation load data were available for nine family members. Biochemical analysis of the respiratory chain was performed in three muscle biopsies. Heteroplasmic m.14487T>C levels (36-52% in leucocytes, 97-99% in muscle) were found in patients with progressive myoclonic epilepsy (PME) and dystonia or progressive hypokinetic-rigid syndrome. Patients with infantile LS were homoplasmic (99-100% in leucocytes, 100% in muscle). We found lower mutation loads (between 8 and 35% in blood) in adult patients with clinical features including migraine with aura, Leber hereditary optic neuropathy, sensorineural hearing loss and diabetes mellitus type 2. Despite homoplasmic mutation loads, complex I catalytic activity was only moderately decreased in muscle tissue. m.14487T>C resulted in a broad spectrum of phenotypes in our family. Depending on the mutation load, it caused severe encephalopathies ranging from infantile LS to adult-onset PME with dystonia. This is the first report of PME as an important neurological manifestation of an isolated mitochondrial complex I defect.

Pharmacodynamic Model To Describe the Concentration-Dependent Selection of Cefotaxime-Resistant Escherichia coli

PubMed Central

Olofsson, Sara K.; Geli, Patricia; Andersson, Dan I.; Cars, Otto

2005-01-01

Antibiotic dosing regimens may vary in their capacity to select mutants. Our hypothesis was that selection of a more resistant bacterial subpopulation would increase with the time within a selective window (SW), i.e., when drug concentrations fall between the MICs of two strains. An in vitro kinetic model was used to study the selection of two Escherichia coli strains with different susceptibilities to cefotaxime. The bacterial mixtures were exposed to cefotaxime for 24 h and SWs of 1, 2, 4, 8, and 12 h. A mathematical model was developed that described the selection of preexisting and newborn mutants and the post-MIC effect (PME) as functions of pharmacokinetic parameters. Our main conclusions were as follows: (i) the selection between preexisting mutants increased with the time within the SW; (ii) the emergence and selection of newborn mutants increased with the time within the SW (with a short time, only 4% of the preexisting mutants were replaced by newborn mutants, compared to the longest times, where 100% were replaced); and (iii) PME increased with the area under the concentration-time curve (AUC) and was slightly more pronounced with a long elimination half-life (T1/2) than with a short T1/2 situation, when AUC is fixed. We showed that, in a dynamic competition between strains with different levels of resistance, the appearance of newborn high-level resistant mutants from the parental strains and the PME can strongly affect the outcome of the selection and that pharmacodynamic models can be used to predict the outcome of resistance development. PMID:16304176

[Physiological and biochemical analysis of the transformants of aerobic methylobacteria expressing the dcm A gene of dichloromethane dehydrogenase].

PubMed

Firsova, Iu E; Doronina, N V; Trotsenko, Iu A

2004-01-01

The transformants of Methylobacterium dichloromethanicum DM4 (DM4-2cr-/pME8220 and DM4-2cr-/pME8221) and of Methylobacterium extorquens AM1 (AM1/pME8220 and AM1/pME8221) that express the dcm A gene of dichloromethane dehalogenase undergo lysis when incubated in the presence of dichloromethane and are sensitive to acidic shock. The lysis of the transformants was found to be related neither to the accumulation of Cl- ions, CH2O, and HCOOH, nor to the impairment of glutathione synthesis or to the maintenance of intracellular pH. The (exo-) Klenow fragment-mediated incorporation of [alpha-32P]dATP into the DNA of the transformants DM4-2cr-/pME8220 and AM1/pME8220 was considerably greater when the transformed cells were incubated with CH2Cl2 than when they were incubated with CH3OH, indicating the occurrence of a significant increase in the total length of gaps. At the same time, the strain AM1 (which lacks dichloromethane dehalogenase) and the dichloromethane-degrading strain DM4 incubated with CH2Cl2 showed an insignificant increase in the total length of the gaps. The transformed cells are likely to lyse due to the relatively inefficient repair of DNA lesions that are induced in response to the alkylating action of S-chloromethylglutathione, an intermediate product of CH2Cl2 degradation. The data obtained suggest that the bacterial mineralization of dichloromethane requires an efficient DNA repair system.

Redox reactions of [FeFe]-hydrogenase models containing an internal amine and a pendant phosphine.

PubMed

Zheng, Dehua; Wang, Mei; Chen, Lin; Wang, Ning; Sun, Licheng

2014-02-03

A diiron dithiolate complex with a pendant phosphine coordinated to one of the iron centers, [(μ-SCH2)2N(CH2C6H4-o-PPh2){Fe2(CO)5}] (1), was prepared and structurally characterized. The pendant phosphine is dissociated together with a CO ligand in the presence of excess PMe3, to afford [(μ-SCH2)2N(CH2C6H4-o-PPh2){Fe(CO)2(PMe3)}2] (2). Redox reactions of 2 and related complexes were studied in detail by in situ IR spectroscopy. A series of new Fe(II)Fe(I) ([3](+) and [6](+)), Fe(II)Fe(II) ([4](2+)), and Fe(I)Fe(I) (5) complexes relevant to Hox, Hox(CO), and Hred states of the [FeFe]-hydrogenase active site were detected. Among these complexes, the molecular structures of the diferrous complex [4](2+) with the internal amine and the pendant phosphine co-coordinated to the same iron center and the triphosphine diiron complex 5 were determined by X-ray crystallography. To make a comparison, the redox reactions of an analogous complex, [(μ-SCH2)2N(CH2C6H5){Fe(CO)2(PMe3)}2] (7), were also investigated by in situ IR spectroscopy in the absence or presence of extrinsic PPh3, which has no influence on the oxidation reaction of 7. The pendant phosphine in the second coordination sphere makes the redox reaction of 2 different from that of its analogue 7.

DEVELOPMENT OF PERSONAL PROTECTIVE EQUIPMENT FOR DECONTAMINATION AND DECOMMISSIONING

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

M.A. Ebadian, Ph.D.

1999-01-01

The purpose of this one-year investigation is to perform a technology integration/search, thereby ensuring that the safest and most cost-effective options are developed and subsequently used during the deactivation and decommissioning (D&D) of U.S. Department of Energy Environmental Management (DOE-EM) sites. Issues of worker health and safety are the main concern, followed by cost. Two lines of action were explored: innovative Personal Cooling Systems (PCS) and Personal Monitoring Equipment (PME). PME refers to sensors affixed to the worker that warn of an approaching heat stress condition, thereby preventing it. Three types of cooling systems were investigated: Pre-Chilled or Forced-Air Systemmore » (PCFA), Umbilical Fluid-Chilled System (UFCS), and Passive Vest System (PVS). Of these, the UFCS leads the way. The PVS or Gel pack vest lagged due to a limited cooling duration. And the PCFA or chilled liquid air supply was cumbersome and required an expensive and complex recharge system. The UFCS in the form of the Personal Ice Cooling System (PICS) performed exceptionally. The technology uses a chilled liquid circulating undergarment and a Personal Protective Equipment (PPE) external pump and ice reservoir. The system is moderately expensive, but the recharge is low-tech and inexpensive enough to offset the cost. There are commercially available PME that can be augmented to meet the DOE's heat stress alleviation need. The technology is costly, in excess of $4,000 per unit. Workers easily ignore the alarm. The benefit to health & safety is indirect so can be overlooked. A PCS is a more justifiable expenditure.« less

Enhanced Adsorption Efficiency through Materials Design for Direct Air Capture over Supported Polyethylenimine.

PubMed

Sayari, Abdelhamid; Liu, Qing; Mishra, Prashant

2016-10-06

Until recently, carbon capture and sequestration (CCS) was regarded as the most promising technology to address the alarming increase in the concentration of anthropogenic CO 2 in the atmosphere. There is now an increasing interest in carbon capture and utilization (CCU). In this context, the capture of CO 2 from air is an ideal solution to supply pure CO 2 wherever it is needed. Here, we describe innovative materials for direct air capture (DAC) with unprecedented efficiency. Polyethylenimine (PEI) was supported on PME, which is an extra-large-pore silica (pore-expanded MCM-41) with its internal surfaces fully covered by a uniform layer of readily accessible C 16 chains from cetyltrimethylammonium (CTMA + ) cations. The CTMA + layer plays a key role in enhancing the amine efficiency toward dry or humid ultradilute CO 2 (400 ppm CO 2 /N 2 ) to unprecedented levels. At the same PEI content, the amine efficiency of PEI/PME was two to four times higher than that of the corresponding calcined mesoporous silica loaded with PEI or with different combinations of C 16 chains and PEI. Under humid conditions, the amine efficiency of 40 wt % PEI/PME reached 7.31 mmolCO2 /g PEI , the highest ever reported for any supported PEI in the presence of 400 ppm CO 2 . Thus, amine accessibility, which reflects both the state of PEI dispersion and the adsorption efficiency, is intimately associated with the molecular design of the adsorbent. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic and steric influences of pendant amine groups on the protonation of molybdenum bis (dinitrogen) complexes

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

Labios, Liezel A.; Heiden, Zachariah M.; Mock, Michael T.

2015-05-04

The synthesis of a series of P EtP NRR' (P EtP NRR' = Et₂PCH₂CH₂P(CH₂NRR')₂, R = H, R' = Ph or 2,4-difluorophenyl; R = R' = Ph or iPr) diphosphine ligands containing mono- and disubstituted pendant amine groups, and the preparation of their corresponding molybdenum bis(dinitrogen) complexes trans-Mo(N₂)₂(PMePh₂)₂(P EtP NRR') is described. In situ IR and multinuclear NMR spectroscopic studies monitoring the stepwise addition of (HOTf) to trans-Mo(N₂)₂(PMePh₂)₂(P EtP NRR') complexes in THF at -40 °C show that the electronic and steric properties of the R and R' groups of the pendant amines influence whether the complexes are protonated atmore » Mo, a pendant amine, a coordinated N2 ligand, or a combination of these sites. For example, complexes containing mono-aryl substituted pendant amines are protonated at Mo and pendant amine to generate mono- and dicationic Mo–H species. Protonation of the complex containing less basic diphenyl-substituted pendant amines exclusively generates a monocationic hydrazido (Mo(NNH₂)) product, indicating preferential protonation of an N₂ ligand. Addition of HOTf to the complex featuring more basic diisopropyl amines primarily produces a monocationic product protonated at a pendant amine site, as well as a trace amount of dicationic Mo(NNH₂) product that contain protonated pendant amines. In addition, trans-Mo(N₂)₂(PMePh₂)₂(depe) (depe = Et₂PCH₂CH₂PEt₂) without a pendant amine was synthesized and treated with HOTf, generating a monocationic Mo(NNH₂) product. Protonolysis experiments conducted on select complexes in the series afforded trace amounts of NH₄⁺. Computational analysis of the series of trans-Mo(N₂)₂(PMePh₂)₂(P EtP NRR') complexes provides further insight into the proton affinity values of the metal center, N₂ ligand, and pendant amine sites to rationalize the differing reactivity profiles. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Computational resources provided by the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.« less

Characterization and transcript profiling of the pectin methylesterase (PME) and pectin methylesterase inhibitor (PMEI) gene families in flax (Linum usitatissimum)

PubMed Central

2013-01-01

Background Pectin methylesterases (PMEs) catalyze the demethylesterification of homogalacturonans in the cell wall; their activity is regulated in part by pectin methylesterase inhibitors (PMEIs). PME activity may result in either rigidification or loosening of the cell wall, depending on the mode of demethylesterification. The activity of PMEs in the middle lamella is expected to affect intrusive elongation of phloem fibers, and their adhesion to adjacent cells. Length and extractability of phloem fibers are qualities important for their industrial uses in textiles and composites. As only three flax PMEs had been previously described, we were motivated to characterize the PME and PMEI gene families of flax. Results We identified 105 putative flax PMEs (LuPMEs) and 95 putative PMEIs (LuPMEIs) within the whole-genome assembly. We found experimental evidence for the transcription of 77/105 LuPMEs and 83/95 LuPMEIs, and surveyed the transcript abundance of these in 12 different tissues and stages of development. Six major monophyletic groups of LuPMEs could be defined based on the inferred relationships of flax genes and their presumed orthologs from other species. We searched the LuPMEs and LuPMEIs for conserved residues previously reported to be important for their tertiary structure and function. In the LuPMEs, the most highly conserved residues were catalytic residues while in the LuPMEIs, cysteines forming disulfude bridges between helices α2 and α3 were most highly conserved. In general, the conservation of critical residues was higher in the genes with evidence of transcript expression than in those for which no expression was detected. Conclusions The LuPMEs and LuPMEIs comprise large families with complex patterns of transcript expression and a wide range of physical characteristics. We observed that multiple PMEs and PMEIs are expressed in partially overlapping domains, indicative of several genes acting redundantly during most processes. The potential for functional redundancy was highlighted also by the phylogenetic analyses. We were able to identify a subset of PME and PMEIs that appeared particularly relevant to fiber development, which may provide a basis for the improvement of key traits in industrial feedstocks and a better understanding of the physiological roles of PMEs and PMEIs in general. PMID:24168262

Characterization and transcript profiling of the pectin methylesterase (PME) and pectin methylesterase inhibitor (PMEI) gene families in flax (Linum usitatissimum).

PubMed

Pinzón-Latorre, David; Deyholos, Michael K

2013-10-30

Pectin methylesterases (PMEs) catalyze the demethylesterification of homogalacturonans in the cell wall; their activity is regulated in part by pectin methylesterase inhibitors (PMEIs). PME activity may result in either rigidification or loosening of the cell wall, depending on the mode of demethylesterification. The activity of PMEs in the middle lamella is expected to affect intrusive elongation of phloem fibers, and their adhesion to adjacent cells. Length and extractability of phloem fibers are qualities important for their industrial uses in textiles and composites. As only three flax PMEs had been previously described, we were motivated to characterize the PME and PMEI gene families of flax. We identified 105 putative flax PMEs (LuPMEs) and 95 putative PMEIs (LuPMEIs) within the whole-genome assembly. We found experimental evidence for the transcription of 77/105 LuPMEs and 83/95 LuPMEIs, and surveyed the transcript abundance of these in 12 different tissues and stages of development. Six major monophyletic groups of LuPMEs could be defined based on the inferred relationships of flax genes and their presumed orthologs from other species. We searched the LuPMEs and LuPMEIs for conserved residues previously reported to be important for their tertiary structure and function. In the LuPMEs, the most highly conserved residues were catalytic residues while in the LuPMEIs, cysteines forming disulfude bridges between helices α2 and α3 were most highly conserved. In general, the conservation of critical residues was higher in the genes with evidence of transcript expression than in those for which no expression was detected. The LuPMEs and LuPMEIs comprise large families with complex patterns of transcript expression and a wide range of physical characteristics. We observed that multiple PMEs and PMEIs are expressed in partially overlapping domains, indicative of several genes acting redundantly during most processes. The potential for functional redundancy was highlighted also by the phylogenetic analyses. We were able to identify a subset of PME and PMEIs that appeared particularly relevant to fiber development, which may provide a basis for the improvement of key traits in industrial feedstocks and a better understanding of the physiological roles of PMEs and PMEIs in general.

Parallel O(N) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries

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

Zhao, Xujun; Li, Jiyuan; Jiang, Xikai

An efficient parallel Stokes’s solver is developed towards the complete inclusion of hydrodynamic interactions of Brownian particles in any geometry. A Langevin description of the particle dynamics is adopted, where the long-range interactions are included using a Green’s function formalism. We present a scalable parallel computational approach, where the general geometry Stokeslet is calculated following a matrix-free algorithm using the General geometry Ewald-like method. Our approach employs a highly-efficient iterative finite element Stokes’ solver for the accurate treatment of long-range hydrodynamic interactions within arbitrary confined geometries. A combination of mid-point time integration of the Brownian stochastic differential equation, the parallelmore » Stokes’ solver, and a Chebyshev polynomial approximation for the fluctuation-dissipation theorem result in an O(N) parallel algorithm. We also illustrate the new algorithm in the context of the dynamics of confined polymer solutions in equilibrium and non-equilibrium conditions. Our method is extended to treat suspended finite size particles of arbitrary shape in any geometry using an Immersed Boundary approach.« less

Parallel O(N) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries

DOE PAGES

Zhao, Xujun; Li, Jiyuan; Jiang, Xikai; ...

2017-06-29

An efficient parallel Stokes’s solver is developed towards the complete inclusion of hydrodynamic interactions of Brownian particles in any geometry. A Langevin description of the particle dynamics is adopted, where the long-range interactions are included using a Green’s function formalism. We present a scalable parallel computational approach, where the general geometry Stokeslet is calculated following a matrix-free algorithm using the General geometry Ewald-like method. Our approach employs a highly-efficient iterative finite element Stokes’ solver for the accurate treatment of long-range hydrodynamic interactions within arbitrary confined geometries. A combination of mid-point time integration of the Brownian stochastic differential equation, the parallelmore » Stokes’ solver, and a Chebyshev polynomial approximation for the fluctuation-dissipation theorem result in an O(N) parallel algorithm. We also illustrate the new algorithm in the context of the dynamics of confined polymer solutions in equilibrium and non-equilibrium conditions. Our method is extended to treat suspended finite size particles of arbitrary shape in any geometry using an Immersed Boundary approach.« less

DEVELOPMENT OF CAPE-OPEN COMPLIANT PROCESS MODELING COMPONENTS IN MICROSOFT .NET

EPA Science Inventory

The CAPE-OPEN middleware standards were created to allow process modeling components (PMCs) developed by third parties to be used in any process modeling environment (PME) utilizing these standards. The CAPE-OPEN middleware specifications were based upon both Microsoft's Compone...

Autoantibodies against Modified Histone Peptides in SLE Patients Are Associated with Disease Activity and Lupus Nephritis

PubMed Central

Dieker, Jürgen; Berden, Jo H.; Bakker, Marinka; Briand, Jean-Paul; Muller, Sylviane; Voll, Reinhard; Sjöwall, Christopher; Herrmann, Martin; Hilbrands, Luuk B.; van der Vlag, Johan

2016-01-01

Persistent exposure of the immune system to death cell debris leads to autoantibodies against chromatin in patients with systemic lupus erythematosus (SLE). Deposition of anti-chromatin/chromatin complexes can instigate inflammation in multiple organs including the kidney. Previously we identified specific cell death-associated histone modifications as targets of autoantibodies in SLE. In this study we addressed, in a large cohort of SLE patients and controls, the question whether plasma reactivities with specific histone peptides associated with serology and clinical features. Plasma from SLE patients with and without lupus nephritis, disease controls, and healthy controls, were tested in ELISA with histone H4 peptide acetylated at lysines 8, 12 and 16 (H4pac), H2B peptide acetylated at lysine 12 (H2Bpac), H3 peptide trimethylated at lysine 27 (H3pme), and their unmodified equivalents. SLE patients displayed a higher reactivity with the modified equivalent of each peptide. Reactivity with H4pac showed both a high sensitivity (89%) and specificity (91%) for SLE, while H2Bpac exhibited a high specificity (96%) but lower sensitivity (69%). Reactivity with H3pme appeared not specific for SLE. Anti-H4pac and anti-H2Bpac reactivity demonstrated a high correlation with disease activity. Moreover, patients reacting with multiple modified histone peptides exhibited higher SLEDAI and lower C3 levels. SLE patients with renal involvement showed higher reactivity with H2B/H2Bpac and a more pronounced reactivity with the modified equivalent of H3pme and H2Bpac. In conclusion, reactivity with H4pac and H2Bpac is specific for SLE patients and correlates with disease activity, whereas reactivity with H2Bpac is in particular associated with lupus nephritis. PMID:27780265

Nonomuraea indica sp. nov., novel actinomycetes isolated from lime-stone open pit mine, India.

PubMed

Quadri, Syed Raziuddin; Tian, Xin-Peng; Zhang, Jing; Li, Jie; Nie, Guo-Xing; Tang, Shu-Kun; Al Ruwaili, Jamal; Agsar, Dayanand; Li, Wen-Jun; Dastager, Syed G

2015-08-01

A Gram-positive, aerobic, nonmotile actinomycete strain designated DRQ-2(T) was isolated from the soil sample collected from lime-stone open pit mine from the Gulbarga region, Karnataka province, India. Strain DRQ-2(T) was identified as a member of the genus Nonomuraea by a polyphasic approach. Strain DRQ-2(T) could be differentiated from other members of the genus Nonomuraea on the basis of physiology and 16S rRNA gene sequence analysis. The 16S rRNA gene sequence similarity of strain DRQ-2(T) showed highest sequence similarity to Nonomuraea muscovyensis DSM 45913(T) (99.1%), N. salmonea DSM 43678(T) (98.2%) and N. maheshkhaliensis JCM 13929(T) with 98.0%, respectively. Chemotaxonomic properties showing predominant menaquinones of MK-9 (H4), MK-9(H2) and MK-9(H6), major polar lipids comprised diphosphatidylglycerol, phosphatidylmono methyl ethanolamine (PME), phosphatidylethanolamine (PE), hydroxy-PME (OH-PME), hydroxy PE (OH-PEE), phosphatidylglycerol (PG), ninhydrin-positive phosphoglycolipid and unknown phospholipid, fatty acids with major amounts of i-C16:0, ai-C15:0 and ai-C17:0 supported allocation of the strain to the genus Nonomuraea. Results of DNA-DNA hybridization and physiological tests allowed genotypic and phenotypic differentiation of strain DRQ-2(T) from closely related species. The genomic DNA G+C content of the organism was 72.5 mol%. On the basis of phenotypic, chemotypic and molecular characteristics, strain DRQ-2(T) represents a novel species of the genus Nonomuraea, for which the name N. indica sp. nov. is proposed, with type strain DRQ-2(T) (=NCIM 5480(T)= CCTCC AA 209050(T)).

Evolutionary origins of pectin methylesterase genes associated with novel aspects of angiosperm pollen tube walls.

PubMed

Wallace, Simon; Williams, Joseph H

2017-06-03

The early evolution of angiosperms was marked by a number of innovations of the reproductive cycle including an accelerated fertilization process involving faster transport of sperm to the egg via a pollen tube. Fast pollen tube growth rates in angiosperms are accompanied by a hard shank-soft tip pollen tube morphology. A critical actor in that morphology is the wall-embedded enzyme pectin methylesterase (PME), which in type II PMEs is accompanied by a co-transcribed inhibitor, PMEI. PMEs convert the esterified pectic tip wall to a stiffer state in the subapical flank by pectin de-esterification. It is hypothesized that rapid and precise targeting of PME activity was gained with the origin of type II genes, which are derived and have only expanded since the origin of vascular plants. Pollen-active PMEs have yet to be reported in early-divergent angiosperms or gymnosperms. Gene expression studies in Nymphaea odorata found transcripts from four type II VGD1-like and 16 type I AtPPME1-like homologs that were more abundant in pollen and pollen tubes than in vegetative tissues. The near full-length coding sequence of one type II PME (NoPMEII-1) included at least one PMEI domain. The identification of possible VGD1 homologs in an early-diverging angiosperm suggests that the refined control of PMEs that mediate de-esterification of pectins near pollen tube tips is a conserved feature across angiosperms. The recruitment of type II PMEs into a pollen tube elongation role in angiosperms may represent a key evolutionary step in the development of faster growing pollen tubes. Copyright © 2017 Elsevier Inc. All rights reserved.

Heterobimetallic Complexes Comprised of Nb and Fe: Isolation of a Coordinatively Unsaturated NbIII/Fe0 Bimetallic Complex Featuring a Nb≡Fe Triple Bond.

PubMed

Culcu, Gursu; Iovan, Diana A; Krogman, Jeremy P; Wilding, Matthew J T; Bezpalko, Mark W; Foxman, Bruce M; Thomas, Christine M

2017-07-19

Heterometallic multiple bonds between niobium and other transition metals have not been reported to date, likely owing to the highly reactive nature of low-valent niobium centers. Herein, a C 3 -symmetric tris(phosphinoamide) ligand framework is used to construct a Nb/Fe heterobimetallic complex Cl-Nb( i PrNPPh 2 ) 3 Fe-Br (2), which features a Fe→Nb dative bond with a metal-metal distance of 2.4269(4) Å. Reduction of 2 in the presence of PMe 3 affords Nb( i PrNPPh 2 ) 3 Fe-PMe 3 (6), a compound with an unusual trigonal pyramidal geometry at a Nb III center, a Nb≡Fe triple bond, and the shortest bond distance (2.1446(8) Å) ever reported between Nb and any other transition metal. Complex 6 is thermally unstable and degrades via P-N bond cleavage to form a Nb V ═NR imide complex, i PrN═Nb( i PrNPPh 2 ) 3 Fe-PMe 3 (9). The heterobimetallic complexes i PrN═Nb( i PrNPPh 2 ) 3 Fe-Br (8) and 9 are independently synthesized, revealing that the strongly π-bonding imido functionality prevents significant metal-metal interactions. The 57 Fe Mössbauer spectra of 2, 6, 8, and 9 show a clear trend in isomer shift (δ), with a decrease in δ as metal-metal interactions become stronger and the Fe center is reduced. The electronic structure and metal-metal bonding of 2, 6, 8, and 9 are explored through computational studies, and cyclic voltammetry is used to better understand the effect of metal-metal interaction in early/late heterobimetallic complexes on the redox properties of the two metals involved.

Effect of pectin methyl esterase and Ca²⁺ ions treatment on antioxidant capacity, shelf-life and quality of minimally processed pomegranate (Punica granatum L.) arils.

PubMed

Kumar, Sunil; Kumar, Ramesh; Nambi, V E

2016-03-01

Pomegranate fruits are difficult to peel and once peeled, extracted arils have very short shelf-life. Therefore, present investigation was carried out to extend the shelf life of minimally processed pomegranate arils using pectin methyl esterase (PME) and CaCl2 treatment during refrigerated storage. The arils of freshly harvested pomegranate fruits (Punica granatum L.) were treated with different concentrations of food-grade PME (50-300 units) and calcium ions (0.5-2.0% CaCl₂) for a period of 5-30 min using response surface methodology. Treated and untreated arils were then packed in low density polyethylene bags (25 μ) and maintained under low temperature (5°C; 90% RH) for evaluating the physical, biochemical and microbial quality of pomegranate arils at four day interval. Physiological loss in weight increased during storage but no food-borne pathogens were found during 28 day of cold storage in treated arils. Color and firmness of both treated and untreated arils decreased during storage but it was better maintained in treated arils. The firmness was found to be 0.630 N in treated samples compared to untreated one (0.511 N) after 20 d of storage. Total antioxidant capacity, ferric reducing antioxidant power, polyphenol oxidase and lipoxygenase activities increased during storage. Treatment with 249.33 units of PME and 1.70% CaCl₂for an immersion time of 24.93 min was found to be most effective treatment for maintaining the quality of minimally processed arils for longer period. Sensory score was also higher in treated pomegranate arils that were quite acceptable even after 20 day of referigerated storage as against 12 day for untreated ones.

Identification and Characterization of an Alternatively Spliced Isoform of the Human Protein Phosphatase 2Aα Catalytic Subunit*

PubMed Central

Migueleti, Deivid L. S.; Smetana, Juliana H. C.; Nunes, Hugo F.; Kobarg, Jörg; Zanchin, Nilson I. T.

2012-01-01

PP2A is the main serine/threonine-specific phosphatase in animal cells. The active phosphatase has been described as a holoenzyme consisting of a catalytic, a scaffolding, and a variable regulatory subunit, all encoded by multiple genes, allowing for the assembly of more than 70 different holoenzymes. The catalytic subunit can also interact with α4, TIPRL (TIP41, TOR signaling pathway regulator-like), the methyl-transferase LCMT-1, and the methyl-esterase PME-1. Here, we report that the gene encoding the catalytic subunit PP2Acα can generate two mRNA types, the standard mRNA and a shorter isoform, lacking exon 5, which we termed PP2Acα2. Higher levels of the PP2Acα2 mRNA, equivalent to the level of the longer PP2Acα mRNA, were detected in peripheral blood mononuclear cells that were left to rest for 24 h. After this time, the peripheral blood mononuclear cells are still viable and the PP2Acα2 mRNA decreases soon after they are transferred to culture medium, showing that generation of the shorter isoform depends on the incubation conditions. FLAG-tagged PP2Acα2 expressed in HEK293 is catalytically inactive. It displays a specific interaction profile with enhanced binding to the α4 regulatory subunit, but no binding to the scaffolding subunit and PME-1. Consistently, α4 out-competes PME-1 and LCMT-1 for binding to both PP2Acα isoforms in pulldown assays. Together with molecular modeling studies, this suggests that all three regulators share a common binding surface on the catalytic subunit. Our findings add important new insights into the complex mechanisms of PP2A regulation. PMID:22167190

The bovine paranasal sinuses: Bacterial flora, epithelial expression of nitric oxide and potential role in the in-herd persistence of respiratory disease pathogens.

PubMed

Murray, Gerard M; O'Neill, Rónan G; Lee, Alison M; McElroy, Máire C; More, Simon J; Monagle, Aisling; Earley, Bernadette; Cassidy, Joseph P

2017-01-01

The bovine paranasal sinuses are a group of complex cavernous air-filled spaces, lined by respiratory epithelium, the exact function of which is unclear. While lesions affecting these sinuses are occasionally reported in cattle, their microbial flora has not been defined. Furthermore, given that the various bacterial and viral pathogens causing bovine respiratory disease (BRD) persist within herds, we speculated that the paranasal sinuses may serve as a refuge for such infectious agents. The paranasal sinuses of clinically normal cattle (n = 99) and of cattle submitted for post-mortem examination (PME: n = 34) were examined by microbial culture, PCR and serology to include bacterial and viral pathogens typically associated with BRD: Mycoplasma bovis, Histophilus somni, Mannheimia haemolytica and Pasteurella multocida, bovine respiratory syncytial virus (BRSV) and bovine parainfluenza-3 virus (BPIV-3). Overall, the paranasal sinuses were either predominantly sterile or did not contain detectable microbes (83.5%: 94.9% of clinically normal and 50.0% of cattle submitted for PME). Bacteria, including BRD causing pathogens, were identified in relatively small numbers of cattle (<10%). While serology indicated widespread exposure of both clinically normal and cattle submitted for PME to BPIV-3 and BRSV (seroprevalences of 91.6% and 84.7%, respectively), PCR identified BPIV-3 in only one animal. To further explore these findings we investigated the potential role of the antimicrobial molecule nitric oxide (NO) within paranasal sinus epithelium using immunohistochemistry. Expression of the enzyme responsible for NO synthesis, inducible nitric oxide synthase (iNOS), was detected to varying degrees in 76.5% of a sub-sample of animals suggesting production of this compound plays a similar protective role in the bovine sinus as it does in humans.

A cold-induced pectin methyl-esterase inhibitor gene contributes negatively to freezing tolerance but positively to salt tolerance in Arabidopsis.

PubMed

Chen, Jian; Chen, Xuehui; Zhang, Qingfeng; Zhang, Yidan; Ou, Xiangli; An, Lizhe; Feng, Huyuan; Zhao, Zhiguang

2018-03-01

Plant pectin methyl-esterase (PME) and PME inhibitor (PMEI) belong to large gene families whose members are proposed to be widely involved in growth, development, and stress responses; however, the biological functions of most PMEs and PMEIs have not been characterized. In this study, we studied the roles of CbPMEI1, a cold-induced pectin methyl-esterase inhibitor (PMEI) gene from Chorispora bungeana, under freezing and salt stress. The putative CbPMEI1 peptide shares highest similarity (83%) with AT5G62360 (PMEI13) of Arabidopsis. Overexpression of either CbPMEI1 or PMEI13 in Arabidopsis decreased tissue PME activity and enhanced the degree of methoxylation of cell wall pectins, indicating that both genes encode functional PMEIs. CbPMEI1 and PMEI13 were induced by cold but repressed by salt stress and abscisic acid, suggesting distinct roles of the genes in freezing and salt stress tolerance. Interestingly, transgenic Arabidopsis plants overexpressing CbPMEI1 or PMEI13 showed decreased freezing tolerance, as indicated by survival and electrolyte leakage assays. On the other hand, the salt tolerance of transgenic plants was increased, showing higher rates of germination, root growth, and survival under salinity conditions as compared with non-transgenic wild-type plants. Although the transgenic plants were freezing-sensitive, they showed longer roots than wild-type plants under cold conditions, suggesting a role of PMEs in balancing the trade-off between freezing tolerance and growth. Thus, our study indicates that CbPMEI1 and PMEI13 are involved in root growth regulation under cold and salt stresses, and suggests that PMEIs may be potential targets for genetic engineering aimed to improve fitness of plants under stress conditions. Copyright © 2018 Elsevier GmbH. All rights reserved.

Airborne Signals from a Wounded Leaf Facilitate Viral Spreading and Induce Antibacterial Resistance in Neighboring Plants

PubMed Central

Dorokhov, Yuri L.; Komarova, Tatiana V.; Petrunia, Igor V.; Frolova, Olga Y.; Pozdyshev, Denis V.; Gleba, Yuri Y.

2012-01-01

Many plants release airborne volatile compounds in response to wounding due to pathogenic assault. These compounds serve as plant defenses and are involved in plant signaling. Here, we study the effects of pectin methylesterase (PME)-generated methanol release from wounded plants (“emitters”) on the defensive reactions of neighboring “receiver” plants. Plant leaf wounding resulted in the synthesis of PME and a spike in methanol released into the air. Gaseous methanol or vapors from wounded PME-transgenic plants induced resistance to the bacterial pathogen Ralstonia solanacearum in the leaves of non-wounded neighboring “receiver” plants. In experiments with different volatile organic compounds, gaseous methanol was the only airborne factor that could induce antibacterial resistance in neighboring plants. In an effort to understand the mechanisms by which methanol stimulates the antibacterial resistance of “receiver” plants, we constructed forward and reverse suppression subtractive hybridization cDNA libraries from Nicotiana benthamiana plants exposed to methanol. We identified multiple methanol-inducible genes (MIGs), most of which are involved in defense or cell-to-cell trafficking. We then isolated the most affected genes for further analysis: β-1,3-glucanase (BG), a previously unidentified gene (MIG-21), and non-cell-autonomous pathway protein (NCAPP). Experiments with Tobacco mosaic virus (TMV) and a vector encoding two tandem copies of green fluorescent protein as a tracer of cell-to-cell movement showed the increased gating capacity of plasmodesmata in the presence of BG, MIG-21, and NCAPP. The increased gating capacity is accompanied by enhanced TMV reproduction in the “receivers”. Overall, our data indicate that methanol emitted by a wounded plant acts as a signal that enhances antibacterial resistance and facilitates viral spread in neighboring plants. PMID:22496658

Supported polytertiary amines: highly efficient and selective SO2 adsorbents.

PubMed

Tailor, Ritesh; Abboud, Mohamed; Sayari, Abdelhamid

2014-01-01

Tertiary amine containing poly(propyleneimine) second (G2) and third (G3) generation dendrimers as well as polyethyleneimine (PEI) were developed for the selective removal of SO2. N-Alkylation of primary and secondary amines into tertiary amines was confirmed by FTIR and NMR analysis. Such modified polyamines were impregnated on two nanoporous supports, namely, SBA-15PL silica with platelet morphology and ethanol-extracted pore-expanded MCM-41 (PME) composite. In the presence of 0.1% SO2/N2 at 23 °C, the uptake of modified PEI, G2, and G3 supported on SBA-15PL was 2.07, 2.35, and 1.71 mmol/g, respectively; corresponding to SO2/N ratios of 0.22, 0.4, and 0.3. Under the same conditions, the SO2 adsorption capacity of PME-supported modified PEI and G3 was significantly higher, reaching 4.68 and 4.34 mmol/g, corresponding to SO2/N ratios of 0.41 and 0.82, respectively. The working SO2 adsorption capacity decreased with increasing temperature, reflecting the exothermic nature of the process. The adsorption capacity of these materials was enhanced dramatically in the presence of humidity in the gas mixture. FTIR data before SO2 adsorption and after adsorption and regeneration did not indicate any change in the materials. Nonetheless, the SO2 working capacity decreased in consecutive adsorption/regeneration cycles due to evaporation of impregnated polyamines, rather than actual deactivation. FTIR and (13)C and (15)N CP-MAS NMR of fresh and SO2 adsorbed modified G3 on PME confirmed the formation of a complexation adduct.

Requirements for functional models of the iron hydrogenase active site: D2/H2O exchange activity in ((mu-SMe)(mu-pdt)[Fe(CO)2(PMe3)]2+)[BF4-].

PubMed

Georgakaki, Irene P; Miller, Matthew L; Darensbourg, Marcetta Y

2003-04-21

Hydrogen uptake in hydrogenase enzymes can be assayed by H/D exchange reactivity in H(2)/D(2)O or H(2)/D(2)/H(2)O mixtures. Diiron(I) complexes that serve as structural models for the active site of iron hydrogenase are not active in such isotope scrambling but serve as precursors to Fe(II)Fe(II) complexes that are functional models of [Fe]H(2)ase. Using the same experimental protocol as used previously for ((mu-H)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)(+)), 1-H(+) (Zhao et al. J. Am. Chem. Soc. 2001, 123, 9710), we now report the results of studies of ((mu-SMe)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)(+)), 1-SMe(+), toward H/D exchange. The 1-SMe(+) complex can take up H(2) and catalyze the H/D exchange reaction in D(2)/H(2)O mixtures under photolytic, CO-loss conditions. Unlike 1-H(+), it does not catalyze H(2)/D(2) scrambling under anhydrous conditions. The molecular structure of 1-SMe(+) involves an elongated Fe.Fe separation, 3.11 A, relative to 2.58 A in 1-H(+). It is proposed that the strong SMe(-) bridging ligand results in catalytic activity localized on a single Fe(II) center, a scenario that is also a prominent possibility for the enzyme active site. The single requirement is an open site on Fe(II) available for binding of D(2) (or H(2)), followed by deprotonation by the external base H(2)O (or D(2)O).

A molecular dynamics description of the conformational flexibility of the L-iduronate ring in glycosaminoglycans.

PubMed

Angulo, Jesús; Nieto, Pedro M; Martín-Lomas, Manuel

2003-07-07

For a synthetic hexasaccharide model it is shown that the conformational flexibility of the L-iduronate ring in glycosaminoglycans can be adequately described by using the PME methodology together with simulation protocols suitable for highly charged systems.

Mapping structural and functional changes in esterase-treated pectin and characterizing enzyme mode of action

USDA-ARS?s Scientific Manuscript database

We hypothesized that pectin nanostructure can be enzymatically engineered with pectin methylesterase (PME) to tailor functionalities with improved consumer properties not available via conventional formulation or processing. Organoleptic qualities of processed and formulated foods are primary determ...

Cascade catalysis for the homogeneous hydrogenation of CO2 to methanol.

PubMed

Huff, Chelsea A; Sanford, Melanie S

2011-11-16

This communication demonstrates the homogeneous hydrogenation of CO(2) to CH(3)OH via cascade catalysis. Three different homogeneous catalysts, (PMe(3))(4)Ru(Cl)(OAc), Sc(OTf)(3), and (PNN)Ru(CO)(H), operate in sequence to promote this transformation.

New ruthenium carboxylate complexes having a 1-5-. eta. sup 5 -cyclooctadienyl ligand

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

Osakada, Kohtaro; Grohmann, A.; Yamamoto, Akio

1990-07-01

Reaction of 3-butenoic acid with Ru(cod)(cot) (cod) = 1-2-{eta}{sup 2}:5-6-{eta}{sup 2}-cyclooctadiene; cot = 1-6-{eta}{sup 6}-cyclooctatriene in the presence of PMe{sub 3} gives a new ruthenium(II) complex formulated as Ru(1-5-{eta}{sup 5}-C{sub 8}H{sub 11}){eta}{sup 1}(O),{eta}{sup 2}(C,C{prime}-OCOCH{sub 2}CH{double bond}CH{sub 2})(PMe{sub 3}) (1). X-ray crystallography revealed its structure as having a piano-stool coordination around the ruthenium center. Crystals of 1 are tetragonal, space group P4{sub 3}2{sub 1}2, with a = 12.559 (3) {angstrom}, c = 20.455 (4) {angstrom}, and Z = 8. {sup 1}H and {sup 13}C({sup 1}H) NMR spectra of 1 agree well for the structure with the allyl entity of the carboxylatemore » {pi}-bonded through the C{double bond}C double bond to ruthenium.« less

Unexpected Formation of Early Late Heterobimetallic Complexes from Transition Metal Frustrated Lewis Pairs.

PubMed

Chapman, Andy M; Flynn, Stephanie R; Wass, Duncan F

2016-02-01

Reaction of transition metal "frustrated" Lewis pair compounds of the type [Cp2Zr(Me)(OC(CF3)2CH2P(t)Bu2)] with the low valent platinum species [Pt(norbornene)3] leads to the unexpected formation of a heterobimetallic species [Cp2Zr{ Pt(Me)}(OC(CF3)2CH2 P(t)Bu2)]. Single crystal X-ray analysis reveals an unusual T-shaped geometry at the platinum center, with a relevant C-Pt-P angle of 163.3(3)°. Treatment of this compound with PMe3 yields [Pt(PMe3)4] and regenerates the zirconium precursor. Treatment with [(Et2O)2H][B(C6F5)4] protonates off the methyl ligand to give an ether adduct at platinum. Analogous observations are made with titanium-platinum species. We propose the chemistry is best rationalized as a formal insertion of Pt(0) into a Zr-C or Ti-Cl bond.

Molecular basis of the activity of the phytopathogen pectin methylesterase

PubMed Central

Fries, Markus; Ihrig, Jessica; Brocklehurst, Keith; Shevchik, Vladimir E; Pickersgill, Richard W

2007-01-01

We provide a mechanism for the activity of pectin methylesterase (PME), the enzyme that catalyses the essential first step in bacterial invasion of plant tissues. The complexes formed in the crystal using specifically methylated pectins, together with kinetic measurements of directed mutants, provide clear insights at atomic resolution into the specificity and the processive action of the Erwinia chrysanthemi enzyme. Product complexes provide additional snapshots along the reaction coordinate. We previously revealed that PME is a novel aspartic-esterase possessing parallel β-helix architecture and now show that the two conserved aspartates are the nucleophile and general acid-base in the mechanism, respectively. Other conserved residues at the catalytic centre are shown to be essential for substrate binding or transition state stabilisation. The preferential binding of methylated sugar residues upstream of the catalytic site, and demethylated residues downstream, drives the enzyme along the pectin molecule and accounts for the sequential pattern of demethylation produced by both bacterial and plant PMEs. PMID:17717531

Effect of pectin methylesterase on carrot (Daucus carota) juice cloud stability.

PubMed

Schultz, Alison K; Anthon, Gordon E; Dungan, Stephanie R; Barrett, Diane M

2014-02-05

To determine the effect of residual enzyme activity on carrot juice cloud, 0 to 1 U/g pectin methylesterase (PME) was added to pasteurized carrot juice. Cloud stability and particle diameters were measured to quantify juice cloud stability and clarification for 56 days of storage. All levels of PME addition resulted in clarification; higher amounts had a modest effect in causing more rapid clarification, due to a faster increase in particle size. The cloud initially exhibited a trimodal distribution of particle sizes. For enzyme-containing samples, particles in the smallest-sized mode initially aggregated to merge with the second peak over 5-10 days. This larger population then continued to aggregate more slowly over longer times. This observation of a more rapid destabilization process initially, followed by slower subsequent changes in the cloud, was also manifested in measurements of sedimentation extent and in turbidity tests. Optical microscopy showed that aggregation created elongated, fractal particle structures over time.

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations.

PubMed

Hardy, David J; Wolff, Matthew A; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Hardy, David J.; Wolff, Matthew A.; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D.

2016-03-01

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.

Formative Evaluation of the ACSC Distance Learning Program: A Status Study.

ERIC Educational Resources Information Center

MacCuish, Donald A.

2001-01-01

Describes a formative evaluation of the Air Command and Staff College (ACSC) distance learning program, which offers professional military education (PME). Highlights include use of the status study methodology; curriculum development; course design; learning theories; instructional systems design; best practices; and student assessment. (LRW)

C-H activations at iridium(I) square-planar complexes promoted by a fifth ligand.

PubMed

Martín, Marta; Torres, Olga; Oñate, Enrique; Sola, Eduardo; Oro, Luis A

2005-12-28

In the presence of ligands such as acetonitrile, ethylene, or propylene, the Ir(I) complex [Ir(1,2,5,6-eta-C8H12)(NCMe)(PMe3)]BF4 (1) transforms into the Ir(III) derivatives [Ir(1-kappa-4,5,6-eta-C8H12)(NCMe)(L)(PMe3)]BF4 (L = NCMe, 2; eta2-C2H4, 3; eta2-C3H6, 4), respectively, through a sequence of C-H oxidative addition and insertion elementary steps. The rate of this transformation depends on the nature of L and, in the case of NCMe, the pseudo-first-order rate constants display a dependence upon ligand concentration suggesting the formation of five-coordinate reaction intermediates. A similar reaction between 1 and vinyl acetate affords the Ir(III) complex [Ir(1-kappa-4,5,6-eta-C8H12){kappa-O-eta2-OC(Me)OC2H3}(PMe3)]BF4 (7) via the isolable five-coordinate Ir(I) compound [Ir(1,2,5,6-eta-C8H12){kappa-O-eta2-OC(Me)OC2H3}(PMe3)]BF4 (6). DFT (B3LYP) calculations in model complexes show that reactions initiated by acetonitrile or ethylene five-coordinate adducts involve C-H oxidative addition transition states of lower energy than that found in the absence of these ligands. Key species in these ligand-assisted transformations are the distorted (nonsquare-planar) intermediates preceding the intramolecular C-H oxidative addition step, which are generated after release of one cyclooctadiene double bond from the five-coordinate species. The feasibility of this mechanism is also investigated for complexes [IrCl(L)(PiPr3)2] (L = eta2-C2H4, 27; eta2-C3H6, 28). In the presence of NCMe, these complexes afford the C-H activation products [IrClH(CH=CHR)(NCMe)(PiPr3)2] (R = H, 29; Me, 30) via the common cyclometalated intermediate [IrClH{kappa-P,C-P(iPr)2CH(CH3)CH2}(NCMe)(PiPr3)] (31). The most effective C-H oxidative addition mechanism seems to involve three-coordinate intermediates generated by photochemical release of the alkene ligand. However, in the absence of light, the reaction rates display dependences upon NCMe concentration again indicating the intermediacy of five-coordinate acetonitrile adducts.

Symmetry and geometry considerations of atom transfer: deoxygenation of (silox)3WNO and R3PO (R = Me, Ph, (t)Bu) by (silox)3M (M = V, NbL (L = PMe3, 4-picoline), Ta; silox = (t)Bu3SiO).

PubMed

Veige, Adam S; Slaughter, LeGrande M; Lobkovsky, Emil B; Wolczanski, Peter T; Matsunaga, Nikita; Decker, Stephen A; Cundari, Thomas R

2003-10-06

Deoxygenations of (silox)(3)WNO (12) and R(3)PO (R = Me, Ph, (t)Bu) by M(silox)(3) (1-M; M = V, NbL (L = PMe(3), 4-picoline), Ta; silox = (t)Bu(3)SiO) reflect the consequences of electronic effects enforced by a limiting steric environment. 1-Ta rapidly deoxygenated R(3)PO (23 degrees C; R = Me (DeltaG degrees (rxn)(calcd) = -47 kcal/mol), Ph) but not (t)Bu(3)PO (85 degrees, >2 days), and cyclometalation competed with deoxygenation of 12 to (silox)(3)WN (11) and (silox)(3)TaO (3-Ta; DeltaG degrees (rxn)(calcd) = -100 kcal/mol). 1-V deoxygenated 12 slowly and formed stable adducts (silox)(3)V-OPR(3) (3-OPR(3)) with OPR(3). 1-Nb(4-picoline) (S = 0) and 1-NbPMe(3) (S = 1) deoxygenated R(3)PO (23 degrees C; R = Me (DeltaG degrees (rxn)(calcd from 1-Nb) = -47 kcal/mol), Ph) rapidly and 12 slowly (DeltaG degrees (rxn)(calcd) = -100 kcal/mol), and failed to deoxygenate (t)Bu(3)PO. Access to a triplet state is critical for substrate (EO) binding, and the S --> T barrier of approximately 17 kcal/mol (calcd) hinders deoxygenations by 1-Ta, while 1-V (S = 1) and 1-Nb (S --> T barrier approximately 2 kcal/mol) are competent. Once binding occurs, significant mixing with an (1)A(1) excited state derived from population of a sigma-orbital is needed to ensure a low-energy intersystem crossing of the (3)A(2) (reactant) and (1)A(1) (product) states. Correlation of a reactant sigma-orbital with a product sigma-orbital is required, and the greater the degree of bending in the (silox)(3)M-O-E angle, the more mixing energetically lowers the intersystem crossing point. The inability of substrates EO = 12 and (t)Bu(3)PO to attain a bent 90 degree angle M-O-E due to sterics explains their slow or negligible deoxygenations. Syntheses of relevant compounds and ramifications of the results are discussed. X-ray structural details are provided for 3-OPMe(3) (90 degree angle V-O-P = 157.61(9) degrees), 3-OP(t)Bu(3) ( 90 degree angle V-O-P = 180 degrees ), 1-NbPMe(3), and (silox)(3)ClWO (9).

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

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

Hardy, David J., E-mail: dhardy@illinois.edu; Schulten, Klaus; Wolff, Matthew A.

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation methodmore » (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle–mesh Ewald method falls short.« less

DNA Polymorphism: A Comparison of Force Fields for Nucleic Acids

PubMed Central

Reddy, Swarnalatha Y.; Leclerc, Fabrice; Karplus, Martin

2003-01-01

The improvements of the force fields and the more accurate treatment of long-range interactions are providing more reliable molecular dynamics simulations of nucleic acids. The abilities of certain nucleic acid force fields to represent the structural and conformational properties of nucleic acids in solution are compared. The force fields are AMBER 4.1, BMS, CHARMM22, and CHARMM27; the comparison of the latter two is the primary focus of this paper. The performance of each force field is evaluated first on its ability to reproduce the B-DNA decamer d(CGATTAATCG)2 in solution with simulations in which the long-range electrostatics were treated by the particle mesh Ewald method; the crystal structure determined by Quintana et al. (1992) is used as the starting point for all simulations. A detailed analysis of the structural and solvation properties shows how well the different force fields can reproduce sequence-specific features. The results are compared with data from experimental and previous theoretical studies. PMID:12609851

Development and validation of a quantitative PCR to detect Parvicapsula minibicornis and comparison to histologically ranked infection of juvenile Chinook salmon, Oncorhynchus tshawytscha (Walbaum), from the Klamath River, USA

USGS Publications Warehouse

True, K.; Purcell, M.K.; Foott, J.S.

2009-01-01

Parvicapsula minibicornis is a myxosporean parasite that is associated with disease in Pacific salmon during their freshwater life history phase. This study reports the development of a quantitative (real-time) polymerase chain reaction (QPCR) to detect P. minibicornis DNA. The QPCR assay targets the 18S ribosomal subunit gene. A plasmid DNA control was developed to calibrate cycle threshold (CT) score to plasmid molecular equivalent (PME) units, a measure of gene copy number. Assay validation revealed that the QPCR was sensitive and able to detect 50 ag of plasmid DNA, which was equivalent to 12.5 PME. The QPCR assay could detect single P. minibicornis actinospores well above assay sensitivity, indicating a single spore contains at least 100 times the 18S DNA copies required for detection. The QPCR assay was repeatable and highly specific; no detectable amplification was observed using DNA from related myxozoan parasites. The method was validated using kidney tissues from 218 juvenile Chinook salmon sampled during the emigration period of March to July 2005 from the Klamath River. The QPCR assay was compared with histological examination. The QPCR assay detected P. minibicornis infection in 88.1% of the fish sampled, while histological examination detected infection in 71.1% of the fish sampled. Good concordance was found between the methods as 80% of the samples were in agreement. The majority of the disconcordant fish were positive by QPCR, with low levels of P. minibicornis DNA, but negative by histology. The majority of the fish rated histologically as having subclinical or clinical infections had high QPCR levels. The results of this study demonstrate that QPCR is a sensitive quantitative tool for evaluating P. minibicornis infection in fish health monitoring studies. ?? 2008 Blackwell Publishing Ltd.

Modeling the Crystallization Behavior of Biodiesel at Low Temperatures

USDA-ARS?s Scientific Manuscript database

The most common form of biodiesel is made by transesterification of vegetable oil or animal fat fatty acids with methanol (FAME). Biodiesel from feedstocks such as palm oil (PME), rapeseed oil (RME), soybean oil (SME) or used cooking oil (UCOME) is susceptible to performance issues during cold weat...

MASCULINIZATION OF FEMALE MOSQUITOFISH IN KRAFT MILL EFFLUENT-CONTAMINATED FENHOLLOWAY RIVER WATER IS ASSOCIATED WITH ANDROGEN RECEPTOR AGONIST ACTIVITY

EPA Science Inventory

Female mosquitofish (Gambusia affinis holbrooki) downstream from Kraft paper mills in Florida display masculinization of the anal fin, an androgen-dependent trait. The current investigation was designed to determine if water contaminated with pulp mill effluent (PME) from the Fe...

Performance evaluation of the zero-multipole summation method in modern molecular dynamics software.

PubMed

Sakuraba, Shun; Fukuda, Ikuo

2018-05-04

The zero-multiple summation method (ZMM) is a cutoff-based method for calculating electrostatic interactions in molecular dynamics simulations, utilizing an electrostatic neutralization principle as a physical basis. Since the accuracies of the ZMM have been revealed to be sufficient in previous studies, it is highly desirable to clarify its practical performance. In this paper, the performance of the ZMM is compared with that of the smooth particle mesh Ewald method (SPME), where the both methods are implemented in molecular dynamics software package GROMACS. Extensive performance comparisons against a highly optimized, parameter-tuned SPME implementation are performed for various-sized water systems and two protein-water systems. We analyze in detail the dependence of the performance on the potential parameters and the number of CPU cores. Even though the ZMM uses a larger cutoff distance than the SPME does, the performance of the ZMM is comparable to or better than that of the SPME. This is because the ZMM does not require a time-consuming electrostatic convolution and because the ZMM gains short neighbor-list distances due to the smooth damping feature of the pairwise potential function near the cutoff length. We found, in particular, that the ZMM with quadrupole or octupole cancellation and no damping factor is an excellent candidate for the fast calculation of electrostatic interactions. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Mathematics, Experiments, and Theoretical Physics: The Early Days of the Sommerfeld School

NASA Astrophysics Data System (ADS)

Eckert, Michael

1999-10-01

The names of his students read like a Who's Who of the pioneers in modern physics Peter Debye, Peter Paul Ewald, Wolfgang Pauli, Werner Heisenberg, Hans A. Bethe - to name only the most prominent. In retrospect, the success of Sommerfeld's school of modern theoretical physics tends to overshadow its less glorious beginnings. A century ago, theoretical physics was not yet considered as a distinct discipline. In this article I emphasize more the haphazard beginnings than the later achievements of Sommerfeld's school, which mirrored the state of theoretical physics before it became an independent discipline.

Application of two dimensional periodic molecular dynamics to interfaces.

NASA Astrophysics Data System (ADS)

Gay, David H.; Slater, Ben; Catlow, C. Richard A.

1997-08-01

We have applied two-dimensional molecular dynamics to the surface of a crystalline aspartame and the interface between the crystal face and a solvent (water). This has allowed us to look at the dynamic processes at the surface. Understanding the surface structure and properties are important to controlling the crystal morphology. The thermodynamic ensemble was constant Number, surface Area and Temperature (NAT). The calculations have been carried out using a 2D Ewald summation and 2D periodic boundary conditions for the short range potentials. The equations of motion integration has been carried out using the standard velocity Verlet algorithm.

Molecular dynamics simulation of trp-repressor/operator complex: analysis of hydrogen bond patterns of protein DNA interaction

NASA Astrophysics Data System (ADS)

Suenaga, A.; Yatsu, C.; Komeiji, Y.; Uebayasi, M.; Meguro, T.; Yamato, I.

2000-08-01

Molecular dynamics simulation of Escherichia colitrp-repressor/operator complex was performed to elucidate protein-DNA interactions in solution for 800 ps on special-purpose computer MD-GRAPE. The Ewald summation method was employed to treat the electrostatic interaction without cutoff. DNA kept stable conformation in comparison with the result of the conventional cutoff method. Thus, the trajectories obtained were used to analyze the protein-DNA interaction and to understand the role of dynamics of water molecules forming sequence specific recognition interface. The dynamical cross-correlation map showed a significant positive correlation between the helix-turn-helix DNA-binding motifs and the major grooves of operator DNA. The extensive contact surface was stable during the simulation. Most of the contacts consisted of direct interactions between phosphates of DNA and the protein, but several water-mediated polar contacts were also observed. These water-mediated interactions, which were also seen in the crystal structure (Z. Otwinowski, et al., Nature, 335 (1998) 321) emerged spontaneously from the randomized initial configuration of the solvent. This result suggests the importance of the water-mediated interaction in specific recognition of DNA by the trp-repressor, consistent with X-ray structural information.

Communication Theory and Research in Air Force Education and Training.

ERIC Educational Resources Information Center

Kline, John A.

The United States Air Force is unique among the armed services in placing all its professional military education (PME) and professional continuing education (PCE) under a single command. Furthermore, most of the schools and courses are in the same geographical location at the Maxwell/Gunter complex in Montgomery, Alabama. There are basic…

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (24th, Hiroshima, Japan, July 23-27, 2000), Volume 1.

ERIC Educational Resources Information Center

Nakahara, Tadao, Ed.; Koyama, Masataka, Ed.

The first volume of the 24th annual conference of the International Group for the Psychology of Mathematics Education includes plenary addresses, plenary panel discussions, research forum, project groups, discussion groups, short oral communications, and poster presentations. (ASK)

A Symbiotic Relationship: The Observe-Orient-Decide-Act (OODA) Loop, Intuition, and Strategic Thought

DTIC Science & Technology

2013-03-01

Incompleteness Theorem (used in mathematics), and Heisenberg’s Uncertainty Principle as it pertains to the mathematical foundations of quantum ...subtlety which normal consciousness cannot even see…”46 It is in our PME system where we can create the time to develop the unconscious realms of the

A tale of two pectins: Diverse fine structures can result from identical processive PME treatments on similar high DM subtrates

USDA-ARS?s Scientific Manuscript database

The effects of a processive pectin-methylesterase treatment on two different pectins, both possessing a high degree of methylesterification, were investigated. While the starting samples were purportedly very similar in fine structure, and even though the sample-averaged degree of methylesterificati...

A field-based approach for assessing the impact of paper pulp mill effluent on the metbolite profile of fathead minnows (Pimephales promelas)

EPA Science Inventory

Although evidence indicates that exposure to effluent from paper pulp mills (PME) can alter the body condition, secondary sexual characteristics, and reproductive success of aquatic organisms, there is currently little understanding of the biochemical mechanisms for these effects...

Shelf-Life Study of an Orange Juice-Milk Based Beverage after PEF and Thermal Processing

USDA-ARS?s Scientific Manuscript database

The effect of thermal and pulsed electric field (PEF) processing on the shelf-life of an orange juice-milk beverage (OJMB) was studied. The intensities of the treatments were selected to produce similar inactivation of pectin methyl esterase (PME), an enzyme responsible for the jellification and los...

The Effects of Adult Literacy on Earnings and Employment

ERIC Educational Resources Information Center

Rocha, Mauna Soares de Baldini; Ponczek, Vladimir

2011-01-01

This paper provides evidence of the effects of adult literacy on individuals' income and employability in Brazil based on information obtained from the monthly employment survey (PME). The OLS results indicate that after controlling for observable characteristics, there is a 21.25% increase in wages for individuals who become literate; however,…

Creativity, Mathematizing, and Didactizing: Leen Streefland's Work Continues

ERIC Educational Resources Information Center

Presmeg, Norma

2003-01-01

This reaction to the papers in this PME Special Issue of "Educational Studies in Mathematics" draws a wider perspective on the issues addressed and some of the constructs used in research in Realistic Mathematics Education (RME). In particular, it tries to show that while the problems addressed existed within the world-wide arena of…

Combined osmodehydration and high pressure processing on the enzyme stability and antioxidant capacity of a grapefruit jam

USDA-ARS?s Scientific Manuscript database

A combined osmodehydration process and high pressure treatment (OD-HHP) was developed for grapefruit jam preservation. The inactivation kinetics of pectinmethylesterase (PME) and peroxidase (POD) in the osmodehydrated (OD) jam treated by combined thermal (45-75°C) and high pressure (550–700 MPa) pro...

IN VITRO CONFIRMATION OF ANDROGENIC ACTIVITY IN KRAFT MILL EFFLUENT WHICH IS ASSOCIATED WITH MASCULINIZED FEMALE MOSQUITOFISH FORP

EPA Science Inventory

Female mosquitofish downstream from Kraft paper mills in Florida display masculinization of the anal fin, an androgen-dependent response. This effect can be introduced in the laboratory with exposure to either paper mill effluent (PME) or to androgenic drugs. Hence, it has been h...

MASCULINIZATION OF FEMALE MOSQUITO FISH IN KRAFT MILL EFFLUENT -CONTAMINATED FENHOLLOWAY RIVER WATER IS ASSOCIATED WITH ANDROGEN RECEPTOR AGONIST ACTIVITY.

EPA Science Inventory

Female mosquitofish (Gambusia affinis holbrooki) downstream from Kraft paper mills in Florida display masculinization of the anal fin, an androgen-dependent trait. The current investigation was designed to determine if water contaminated with pulp-mill effluent (PME) from the Fen...

Nanostructural Characterization of Modified Homogalacturonan with Pectin Methylesterase from Jelly Fig (Ficus awkeotsang Makino) Achenes and Modeling of Enzyme Mode of Action

USDA-ARS?s Scientific Manuscript database

1. Justification: Pectin is a major hydrocolloid used in various food, cosmetics, and medicine pharmaceutical products. The relative amount of unmethylesterified galacturonic acid (GalA)residues and their distribution are key determinants of pectin functionality. Pectin methylesterase (PME) modifies...

Comparison of Nanohole-Type and Nanopillar-Type Patterned Metallic Electrodes Incorporated in Organic Solar Cells

NASA Astrophysics Data System (ADS)

Wang, Wenyan; Cui, Yanxia; Fung, Kin Hung; Zhang, Ye; Ji, Ting; Hao, Yuying

2017-09-01

Both the nanohole- and nanopillar-type patterned metallic electrodes (PMEs) have been introduced in organic solar cells (OSCs) for improving device performances experimentally, but there is few work addressing the similarities and differences between them. In this theoretical work, we systematically compare the impact of the nanohole- and nanopillar-type PMEs on the performance of an OSC based on hybridized cavity resonances. By optimizing the geometrical parameters of each PME, we obtained an interesting result that the integrated absorption efficiencies in the active layer with different optimized PMEs are almost the same (both are equal to 82.4%), outperforming that of the planar control by 9.9%. Though the absorption enhancement spectra of the two different optimal devices are similar as well, the mechanisms of light trapping at the corresponding enhancement peaks are distinct from each other. In a comprehensive view, the nanopillar-type PME is suggested to be applied in the present system, since its optimal design has a moderate filling ratio, which is much easier to fabricate than its counterpart. This work could contribute to the development of high-efficiency OSCs.

The electronic structure of d{sup 6} metal-acetylides

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

Renshaw, S.K.; Uplinger, A.B.; Bullock, R.M.

1997-12-31

Gas-phase ultraviolet photoelectron spectroscopy has been used to investigate the electronic structure and bonding interactions of d{sup 6} piano-stool metal-acetylides of the general formulas CpML{sub 2}C{triple_bond} C-R [M = Ru, L = PMe{sub 3}, R = H, Me, {sup t}Bu, C{sub 6}H{sub 5}] and CpML{sub 2}C{triple_bond}C-p-C{sub 6}H{sub 4}-NO{sub 2} [M = Fe, Ru, L = CO; M = Ru, L = PMe{sub 3}]. Previous studies of analogous CpFe(CO){sub 2}C{triple_bond}C-R complexes found that the filled-filled interaction between the metal d electrons and the acetylide {pi} bond electrons dominates the shift of the first valence ionizations, and that backbonding of the metalmore » d electrons into the acetylide {pi}* orbitals is very small. It is found here that the change to the second row transition metal and the substitution of phosphines for the carbonyls makes the metal more electron rich, but does not change the basic description of the metal interaction with the acetylide.« less

Pharmacotherapy of Sexual Dysfunctions : Current Status

PubMed Central

Avasthi, Ajith; Biswas, Parthasarathy

2004-01-01

The sexual dysfunctions are one of the most prevalent conditions. Sexual dysfunctions can have profound effect on the psychological well-being of an individual and the psychosexual relationship of a couple. Management of the sexual dysfunction should be preceded by an accurate diagnosis reached after a complete medical and sexual history and physical examination. Current focus of researchers has been on understanding the pathophysiology of erectile dysfunction, premature ejaculation and other sexual dysfunctions that can help in developing newer pharmacological cures for these conditions. Recently, a number of clinical trials have studied the potential effectiveness of the phosphodiesterase (PDE)-5 inhibitor sildenafil in the treatment of Erectile Dysfunction (ED) and Premature Ejaculation (PME). The introduction of PDE-5 inhibitors like sildenafil, vardenafil and tadalafil has revolutionized the treatment of sexual dysfunctions. This review focuses on the recent pharmacological advances in the treatment of common sexual dysfunctions like ED and PME with special focus on the role of PDE-5 inhibitors. Also discussed is the pharmacological treatment of other less prevalent and recognized disorders like female sexual dysfunction, drug induced sexual dysfunction etc. PMID:21224902

Effect on orange juice of batch pasteurization in an improved pilot-scale microwave oven.

PubMed

Cinquanta, L; Albanese, D; Cuccurullo, G; Di Matteo, M

2010-01-01

The effects on orange juice batch pasteurization in an improved pilot-scale microwave (MW) oven was evaluated by monitoring pectin methyl-esterase (PME) activity, color, carotenoid compounds and vitamin C content. Trials were performed on stirred orange juice heated at different temperatures (60, 70, 75, and 85 degrees C) during batch process. MW pilot plant allowed real-time temperature control of samples using proportional integrative derivative (PID) techniques based on the infrared thermography temperature read-out. The inactivation of heat sensitive fraction of PME, that verifies orange juice pasteurization, showed a z-value of 22.1 degrees C. Carotenoid content, responsible for sensorial and nutritional quality in fresh juices, decreased by about 13% after MW pasteurization at 70 degrees C for 1 min. Total of 7 carotenoid compounds were quantified during MW heating: zeaxanthin and beta-carotene content decreased by about 26%, while no differences (P < 0.05) were found for beta-cryptoxanthin in the same trial. A slight decrease in vitamin C content was monitored after MW heating. Results showed that MW heating with a fine temperature control could result in promising stabilization treatments.

FTIR and Vis-FUV real time spectroscopic ellipsometry studies of polymer surface modifications during ion beam bombardment

NASA Astrophysics Data System (ADS)

Laskarakis, A.; Gravalidis, C.; Logothetidis, S.

2004-02-01

The continuously increasing application of polymeric materials in many scientific and technological fields has motivated an extensive use of polymer surface treatments, which modify the physical and chemical properties of polymer surfaces leading to surface activation and promotion of the surface adhesion. Fourier transform IR spectroscopic ellipsometry (FTIRSE) and phase modulated ellipsometry (PME) in the IR and Vis-FUV spectral regions respectively have been employed for in situ and real time monitoring of the structural changes on the polymer surface obtained by Ar + ion bombardment. The polymers were industrially supplied polyethylene terephthalate (PET) and polyethylene naphthalate (PEN) membranes. The Ar + ion bombardment has found to change the chemical bonding of the films and especially the amount of the CO, C-C and CC groups. The detailed study of the FTIRSE spectra reveals important information about the effect of the Ar + ion bombardment on each of the above bonding groups. Also, the modification of the characteristic features, attributed to electronic transitions in specific bonds of PET and PEN macromolecules, has been studied using PME.

Poly(3-Methylthiophene) Thin Films Deposited Electrochemically on QCMs for the Sensing of Volatile Organic Compounds

PubMed Central

Öztürk, Sadullah; Kösemen, Arif; Şen, Zafer; Kılınç, Necmettin; Harbeck, Mika

2016-01-01

Poly(3-methylthiophene) (PMeT) thin films were electrochemically deposited on quartz crystal microbalance QCM transducers to investigate their volatile organic compound (VOC) sensing properties depending on ambient conditions. Twelve different VOCs including alcohols, ketones, chlorinated compounds, amines, and the organosphosphate dimethyl methylphosphonate (DMMP) were used as analytes. The responses of the chemical sensors against DMMP were the highest among the tested analytes; thus, fabricated chemical sensors based on PMeT can be evaluated as potential candidates for selectively detecting DMMP. Generally, detection limits in the low ppm range could be achieved. The gas sensing measurements were recorded at various humid air conditions to investigate the effects of the humidity on the gas sensing properties. The sensing performance of the chemical sensors was slightly reduced in the presence of humidity in ambient conditions. While a decrease in sensitivity was observed for humidity levels up to 50% r.h., the sensitivity was nearly unaffected for higher humidity levels and a reliable detection of the VOCs and DMMP was possible with detection limits in the low ppm range. PMID:27023539

Low temperature caused modifications in the arrangement of cell wall pectins due to changes of osmotic potential of cells of maize leaves (Zea mays L.).

PubMed

Bilska-Kos, Anna; Solecka, Danuta; Dziewulska, Aleksandra; Ochodzki, Piotr; Jończyk, Maciej; Bilski, Henryk; Sowiński, Paweł

2017-03-01

The cell wall emerged as one of the important structures in plant stress responses. To investigate the effect of cold on the cell wall properties, the content and localization of pectins and pectin methylesterase (PME) activity, were studied in two maize inbred lines characterized by different sensitivity to cold. Low temperature (14/12 °C) caused a reduction of pectin content and PME activity in leaves of chilling-sensitive maize line, especially after prolonged treatment (28 h and 7 days). Furthermore, immunocytohistological studies, using JIM5 and JIM7 antibodies, revealed a decrease of labeling of both low- and high-methylesterified pectins in this maize line. The osmotic potential, quantified by means of incipient plasmolysis was lower in several types of cells of chilling-sensitive maize line which was correlated with the accumulation of sucrose. These studies present new finding on the effect of cold stress on the cell wall properties in conjunction with changes in the osmotic potential of maize leaf cells.

Physical map location of the multicopy genes coding for ammonia monooxygenase and hydroxylamine oxidoreductase in the ammonia-oxidizing bacterium Nitrosomonas sp. strain ENI-11.

PubMed

Hirota, R; Yamagata, A; Kato, J; Kuroda, A; Ikeda, T; Takiguchi, N; Ohtake, H

2000-02-01

Pulsed-field gel electrophoresis of PmeI digests of the Nitrosomonas sp. strain ENI-11 chromosome produced four bands ranging from 1,200 to 480 kb in size. Southern hybridizations suggested that a 487-kb PmeI fragment contained two copies of the amoCAB genes, coding for ammonia monooxygenase (designated amoCAB(1) and amoCAB(2)), and three copies of the hao gene, coding for hydroxylamine oxidoreductase (hao(1), hao(2), and hao(3)). In this DNA fragment, amoCAB(1) and amoCAB(2) were about 390 kb apart, while hao(1), hao(2), and hao(3) were separated by at least about 100 kb from each other. Interestingly, hao(1) and hao(2) were located relatively close to amoCAB(1) and amoCAB(2), respectively. DNA sequence analysis revealed that hao(1) and hao(2) shared 160 identical nucleotides immediately upstream of each translation initiation codon. However, hao(3) showed only 30% nucleotide identity in the 160-bp corresponding region.

Physical Map Location of the Multicopy Genes Coding for Ammonia Monooxygenase and Hydroxylamine Oxidoreductase in the Ammonia-Oxidizing Bacterium Nitrosomonas sp. Strain ENI-11

PubMed Central

Hirota, Ryuichi; Yamagata, Akira; Kato, Junichi; Kuroda, Akio; Ikeda, Tsukasa; Takiguchi, Noboru; Ohtake, Hisao

2000-01-01

Pulsed-field gel electrophoresis of PmeI digests of the Nitrosomonas sp. strain ENI-11 chromosome produced four bands ranging from 1,200 to 480 kb in size. Southern hybridizations suggested that a 487-kb PmeI fragment contained two copies of the amoCAB genes, coding for ammonia monooxygenase (designated amoCAB1 and amoCAB2), and three copies of the hao gene, coding for hydroxylamine oxidoreductase (hao1, hao2, and hao3). In this DNA fragment, amoCAB1 and amoCAB2 were about 390 kb apart, while hao1, hao2, and hao3 were separated by at least about 100 kb from each other. Interestingly, hao1 and hao2 were located relatively close to amoCAB1 and amoCAB2, respectively. DNA sequence analysis revealed that hao1 and hao2 shared 160 identical nucleotides immediately upstream of each translation initiation codon. However, hao3 showed only 30% nucleotide identity in the 160-bp corresponding region. PMID:10633121

Do sun- versus shade-grown kiwifruits perform differently upon storage? An overview of fruit maturity and nutraceutical properties of whole and fresh-cut produce.

PubMed

Landi, Marco; Tardelli, Francesca; Remorini, Damiano; Massai, Rossano; Guidi, Lucia

2014-05-14

Fresh-cut produce represents a good method to save about 25% of the kiwifruit not useful to meet the fresh fruit-marketing standard due to improper size and shape. For that reason, fresh-cut kiwifruit has been extensively studied. However, the comprehension of the influence of some aspects of cultivation might further increase the shelf life as well as the nutritional values of that fruit. This study explored the hypothesis that kiwifruits grown fully exposed to sunlight or partially shaded differently perform upon storage as whole fruit and as minimally processed produce. Flesh firmness (FF), total solids soluble (SSC), ascorbate (AAT), flavonoids (TFO), and phenols (TF) contents were evaluated in sliced and whole fruit upon 3 days of storage at 4 °C after 75 days of cold chamber storage at 0 °C. The activities of two enzymes related to the softening process, polygalacturonase (PG) and pectinmethylesterase (PME), were evaluated as well. FF and SSC were constitutively higher in sun-exposed fruit, and those characteristics remained higher during the storage as whole fruit. Greater constitutive content of AAT, TFO, and TP was found in sun-exposed whole fruit, although after cutting the reduction in their content was significantly lower in shaded fruits. PME and PG activities were higher only in whole shaded fruits, whereas no relevant differences occurred after cutting. In summary, sun-exposed fruits were more suitable for the fresh-fruit market, whereas the shaded counterpart displayed a good predisposition for use as fresh-cut produce, maintaining similar fruit maturity properties but higher nutraceutical values when sliced than fruit grown under full sun.

Fulfillment of the premenstrual dysphoric disorder criteria confirmed using a self-rating questionnaire among Japanese women with depressive disorders

PubMed Central

2011-01-01

Background Some women with depressive disorders experience severe premenstrual symptoms. However, there have been few studies in which premenstrual symptoms in women suffering from depressive disorders were assessed. In this study, we aimed to investigate premenstrual symptoms in women with depressive disorders using the premenstrual dysphoric disorder (PMDD) scale. Methods We administered questionnaires to 65 Japanese female outpatients who had been diagnosed with a major depressive disorder or dysthymic disorder and to 303 healthy women as control subjects. The questionnaire consisted of items on demographics and the PMDD scale, which was modified from the premenstrual symptoms screening tool (PSST) developed by Steiner et al. (Arch Womens Ment Health 2003, 6:203-209). Results Twenty-eight women (43.1%) with depressive disorder fulfilled certain items of the PMDD scale. These women are considered to have coexisting PMDD and a depressive disorder, or to have premenstrual exacerbation (PME) of a depressive disorder. On the other hand, 18 women (5.9%) in the control group were diagnosed as having PMDD. The depressive disorder group who fulfilled the PMDD criteria had more knowledge of the term premenstrual syndrome (PMS) and took more actions to attenuate premenstrual symptoms than the control group with PMDD. Conclusions Our findings demonstrated that the occurrence of severe premenstrual symptoms is much higher in women with depressive disorders than in healthy subjects. This is partially due to this group containing women with PME, but mainly due to it containing women with PMDD. The higher percentage of PMDD suggests similarity between PMDD and other depressive disorders. Furthermore, educating healthy Japanese women and women with depressive disorders about premenstrual symptoms and evidence-based treatment for them is necessary. PMID:21535889

Linking hydrogen-mediated boron toxicity tolerance with improvement of root elongation, water status and reactive oxygen species balance: a case study for rice.

PubMed

Wang, Yu; Duan, Xingliang; Xu, Sheng; Wang, Ren; Ouyang, Zhaozeng; Shen, Wenbiao

2016-12-01

Boron is essential for plant growth but hazardous when present in excess. As the antioxidant properties of hydrogen gas (H 2 ) were recently described in plants, oxidative stress induced by excess boron was investigated along with other biological responses during rice (Oryza sativa) seed germination to study the beneficial role of H 2 METHODS: Rice seeds were pretreated with exogenous H 2 Using physiological, pharmacological and molecular approaches, the production of endogenous H 2 , growth status, reactive oxygen species (ROS) balance and relative gene expression in rice were measured under boron stress to investigate mechanisms of H 2 -mediated boron toxicity tolerance. In our test, boron-inhibited seed germination and seedling growth, and endogenous H 2 production, were obviously blocked by exogenously applying H 2 The re-establishment of ROS balance was confirmed by reduced lipid peroxidation and ROS accumulation. Meanwhile, activities of catalase (CAT) and peroxidase (POX) were increased. Suppression of pectin methylesterase (PME) activity and downregulation of PME transcripts by H 2 were consistent with the alleviation of root growth inhibition caused by boron. Water status was improved as well. This result was confirmed by the upregulation of genes encoding specific aquaporins (AQPs), the maintenance of low osmotic potential and high content of soluble sugar. Increased transcription of representative AQP genes (PIP2;7 in particular) and BOR2 along with decreased BOR1 mRNA may contribute to lowering boron accumulation. Hydrogen provides boron toxicity tolerance mainly by improving root elongation, water status and ROS balance. © The Author 2016. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Linking hydrogen-mediated boron toxicity tolerance with improvement of root elongation, water status and reactive oxygen species balance: a case study for rice

PubMed Central

Wang, Yu; Duan, Xingliang; Xu, Sheng; Wang, Ren; Ouyang, Zhaozeng; Shen, Wenbiao

2016-01-01

Background and aims Boron is essential for plant growth but hazardous when present in excess. As the antioxidant properties of hydrogen gas (H2) were recently described in plants, oxidative stress induced by excess boron was investigated along with other biological responses during rice (Oryza sativa) seed germination to study the beneficial role of H2. Methods Rice seeds were pretreated with exogenous H2. Using physiological, pharmacological and molecular approaches, the production of endogenous H2, growth status, reactive oxygen species (ROS) balance and relative gene expression in rice were measured under boron stress to investigate mechanisms of H2-mediated boron toxicity tolerance. Key Results In our test, boron-inhibited seed germination and seedling growth, and endogenous H2 production, were obviously blocked by exogenously applying H2. The re-establishment of ROS balance was confirmed by reduced lipid peroxidation and ROS accumulation. Meanwhile, activities of catalase (CAT) and peroxidase (POX) were increased. Suppression of pectin methylesterase (PME) activity and downregulation of PME transcripts by H2 were consistent with the alleviation of root growth inhibition caused by boron. Water status was improved as well. This result was confirmed by the upregulation of genes encoding specific aquaporins (AQPs), the maintenance of low osmotic potential and high content of soluble sugar. Increased transcription of representative AQP genes (PIP2;7 in particular) and BOR2 along with decreased BOR1 mRNA may contribute to lowering boron accumulation. Conclusions Hydrogen provides boron toxicity tolerance mainly by improving root elongation, water status and ROS balance. PMID:27616208

An Organochronology and Deep History of a North Carolina Tidal Marsh

NASA Astrophysics Data System (ADS)

Morris, J. T.; Kemp, A.; Horton, B.

2016-12-01

Tidal marshes have survived for millennia in a dynamic equilibrium with sea level. A record of their history can be found in the sediments underlying modern marshes. Since the industrial revolution the rate of relative sea-level rise has been increasing and the equilibrium is changing. To reconstruct the history of these marshes we analyzed a 1000 year record of soil organic matter content (SOM) from Tump Point, Cedar Island, North Carolina. SOM concentration is a function of the standing biomass at the time of its creation, its subsequent preservation, and annual input of inorganic matter. SOM and inorganic concentration determine the soil bulk density and volume. The standing biomass, sediment organic matter input, and consequent carbon sequestration are functions of hydroperiod or, by proxy, the paleo-marsh elevation (PME) below mean high water. The annual input of inorganic matter is determined by the depth, duration, and frequency of flooding, concentration of total suspended solids (TSS), and settling velocity. Using an inverse modeling technique we were able to solve the Marsh Equilibrium Model (MEM) for PME and relative sea level that would have resulted in the observed SOM chronologies. The TSS was inferred from the accretion rates derived from dated core sections. Consistent with foraminifera-derived relative sea-level reconstructions, the MEM-derived rate of SLR doubled after 1700 CE compared with the previous 900 years, and the PME has declined and is approaching the lower limit of the vegetation. We estimate that C-sequestration prior to 1260 varied between 15 and 40 (average 30) g C m-2 y-1, but has since declined to a range of 5 to 33 (average 16) g C m-2 y-1. The decline in carbon sequestration can be attributed to the acceleration in rate of sea-level rise and is a trend that probably will characterize most tidal wetlands in the future.

Differential impact of some Aspergillus species on Meloidogyne javanica biocontrol by Pseudomonas fluorescens strain CHA0.

PubMed

Siddiqui, I A; Shaukat, S S; Khan, A

2004-01-01

The aim was to determine the influence of some Aspergillus species on the production of nematicidal agent(s) in vitro and biocontrol of Meloidogyne javanica in tomato by Pseudomonas fluorescens strains CHA0 and CHA0/pME3424. Six species of Aspergillus, isolated from the rhizosphere of certain crops, produced a variety of secondary metabolites in vitro. Culture filtrate (CF) obtained from Ps. fluorescens strain CHA0 and its2,4-diacetylphloroglucinol overproducing mutant CHA0/pME3424 grown in King's B liquid medium caused significant mortality of M. javanica juveniles in vitro. Bacterial growth medium amended with CF of A. niger enhanced nematicidal and beta-galactosidase activities of fluorescent pseudomonads while A. quadrilineatus repressed such activities. Methanol or ethyl acetate extracts of the CF of A. niger markedly optimized bacterial efficacy to cause nematode deaths while hexane extract of the fungus had no influence on the nematicidal activity of the bacterial strains. A. niger applied alone or in conjunction with the bacterial inoculants inhibited root-knot nematode galling in tomato. On the other hand, A. quadrilineatus used alone or together with CHA0 did not inhibit nematode galling but when used in combination with strain CHA0/pME3424 did reduce galling intensity. Aspergillus niger enhances the production of nematicidal compounds by Ps. fluorescensin vitro and improves biocontrol potential of the bacterial inoculants in tomato while A. quadrilineatus reduces bacterial performance to suppress root-knot nematodes. Rhizosphere harbours a variety of micro-organisms including bacteria, fungi and viruses. Aspergillus species are ubiquitous in most agricultural soils and generally produce a variety of secondary metabolites. Such metabolites synthesized by Aspergillus species may influence the production of nematicidal agents and subsequent biocontrol performance of the bacterial inoculants against plant-parasitic nematodes. This fact needs to be taken into consideration when using biocontrol strains in an agriculture system.

Evaluation of pectinolytic activities for oenological uses from psychrotrophic yeasts.

PubMed

Sahay, S; Hamid, B; Singh, P; Ranjan, K; Chauhan, D; Rana, R S; Chaurse, V K

2013-08-01

Of the twenty-three morphotypes of yeasts isolated from soil capable of utilizing pectin as sole carbon source at 6°C, two yeast isolates, one psychrotolerant (PT1) and one psychrophilic (SPY11), were selected according to their ability to secrete pectinolytic enzymes under some oenological conditions (temperature 6 and 12°C and pH 3.5) and ability or inability to grow above 20°C, respectively. As compared to their optimal activity, the three pectinolytic enzymes viz., pectin methyl esterase (PME), endopolygalacturonase (endo-PG) and exopolygalacturonase (exo-PG) isolated and assayed at pH 3.5 from PT1 were found to retain 39, 60 and 60% activity at 12°C and 40, 79 and 74% activity at 28°C, respectively. Likewise, the enzymes PME and endo-PG at pH 3.5 from SPY11 displayed 46 and 86% activity at 12°C and 50 and 60% activity at 28°C, respectively. All these enzymes showed 20-90% of residual activity at pH 3.5 and 6°C. The yeast isolates PT1 and SPY11 were identified as Rhodotorula mucilaginosa and Cystofilobasidium capitatum, respectively, on the basis of morphological, physiological and molecular characteristics. This study presents the first report on pectinolytic activities under major oenological conditions from psychrotolerant isolate R. mucilaginosa PT1 and psychrophilic isolate C. capitatum SPY11. The cold-active pectinolytic enzymes (PME, endo-PG and exo-PG) from the newly isolated and identified psychrophilic yeast Cystofilobasidium capitatum SPY11 and psychrotolerant yeast Rhodotorula mucilaginosa PT1that exhibited 50-80% of their optimum activity under some major oenological conditions pH (3.5) and temperatures (6 and 12°C) could be applied to wine production and juice clarification at low temperature. The psychrotrophic yeasts themselves could be applied to cold process for the production of enzymes thus saving cost of energy and protecting process from contamination. © 2013 The Society for Applied Microbiology.

Pectin-like carbohydrates in the green alga Micrasterias characterized by cytochemical analysis and energy filtering TEM.

PubMed

Eder, M; Lütz-Meindl, U

2008-08-01

Pectins are the major matrix polysaccharides of plant cell walls and are important for controlling growth, wall porosity and regulation of the ionic environment in plant cells. Pectic epitopes recognized by the monoclonal antibodies JIM5, JIM7 and 2F4 could be localized in the primary wall during development of the green alga Micrasterias. As the degree of pectin esterification determines the calcium-binding capacity and thus the physical properties of the cell wall, chemical and enzymatic in situ de-esterification was performed. This resulted in displacement of epitopes recognized by JIM5, JIM7 and 2F4, respectively, in changes in the intensity of the antibody labelling as visualized in CLSM. In addition, calcium-binding capacities of cell walls and components of the secretory apparatus were determined in transmission electron microscopy by electron energy loss spectroscopy and electron spectroscopic imaging. These analyses revealed that pectic polysaccharides are transported to the cell wall in a de-esterified form. At the primary wall, pectins get methyl-esterified at the inner side, thus allowing flexibility of the wall. At the outer side of the wall they become again de-esterified and bind high amounts of calcium which leads to cell wall stiffening. Mucilage vesicles possess the highest calcium-binding capacity of all structures observed in Micrasterias, indicating that the pectic polysaccharides of mucilage are secreted in a de-esterified, compact form. When mucilage is excreted through the cell wall, it loses its ability to bind calcium. The esterification of pectins involved is obviously required for swelling of mucilage by water uptake, which generates the motive force for orientation of this unicellular organism in respect to light. Incubation of Micrasterias in pectin methylesterase (PME), which de-esterifies pectic polymers in higher plants, resulted in growth inhibition, cell shape malformation and primary wall thickening. A PME-like enzyme could be found in Micrasterias by PME activity assays.

Steric and Electronic Effects of Bidentate Phosphine Ligands on Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide.

PubMed

Zhang, Pan; Ni, Shao-Fei; Dang, Li

2016-09-20

The reactivity difference between the hydrogenation of CO2 catalyzed by various ruthenium bidentate phosphine complexes was explored by DFT. In addition to the ligand dmpe (Me2 PCH2 CH2 PMe2 ), which was studied experimentally previously, a more bulky diphosphine ligand, dmpp (Me2 PCH2 CH2 CH2 PMe2 ), together with a more electron-withdrawing diphosphine ligand, PN(Me) P (Me2 PCH2 N(Me) CH2 PMe2 ), have been studied theoretically to analyze the steric and electronic effects on these catalyzed reactions. Results show that all of the most favorable pathways for the hydrogenation of CO2 catalyzed by bidentate phosphine ruthenium dihydride complexes undergo three major steps: cis-trans isomerization of ruthenium dihydride complex, CO2 insertion into the Ru-H bond, and H2 insertion into the ruthenium formate ion. Of these steps, CO2 insertion into the Ru-H bond has the lowest barrier compared with the other two steps in each preferred pathway. For the hydrogenation of CO2 catalyzed by ruthenium complexes of dmpe and dmpp, cis-trans isomerization of ruthenium dihydride complex has a similar barrier to that of H2 insertion into the ruthenium formate ion. However, in the reaction catalyzed by the PN(Me) PRu complex, cis-trans isomerization of the ruthenium dihydride complex has a lower barrier than H2 insertion into the ruthenium formate ion. These results suggest that the steric effect caused by the change of the outer sphere of the diphosphine ligand on the reaction is not clear, although the electronic effect is significant to cis-trans isomerization and H2 insertion. This finding refreshes understanding of the mechanism and provides necessary insights for ligand design in transition-metal-catalyzed CO2 transformation. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis, characterization and cytotoxic properties of platinum(II) complexes containing the nucleosides adenosine and cytidine.

PubMed

Montagner, Diego; Gandin, Valentina; Marzano, Cristina; Longato, Bruno

2011-06-01

Cytidine (cyt) and adenosine (ado) react with cis-[L(2)Pt(μ-OH)](2)(NO(3))(2) (L=PMe(3), PPh(3)) in various solvents to give the nucleoside complexes cis-[L(2)Pt{cyt(-H),N(3)N(4)}](3)(NO(3))(3) (L=PMe(3), 1),cis-[L(2)Pt{cyt(-H),N(4)}(cyt,N(3))]NO(3) (L=PPh(3), 2), cis-[L(2)Pt{ado(-H),N(1)N(6)}](2)(NO(3))(2) (L=PMe(3), 3) and cis-[L(2)Pt{ado(-H),N(6)N(7)}]NO(3) (L=PPh(3), 4). When the condensation reaction is carried out in solution of nitriles (RCN, R=Me, Ph) the amidine derivatives cis-[(PPh(3))(2)PtNH=C(R){cyt(-2H)}]NO(3) (R=Me, 5a; R=Ph, 5b) and cis-[(PPh(3))(2)PtNH=C(R){ado(-2H)}]NO(3) (R=Me, 6a: R=Ph, 6b) are quantitatively formed. The coordination mode of these nucleosides, characterized in solution by multinuclear NMR spectroscopy and mass spectrometry, is similar to that previously observed for the nucleobases 1-methylcytosine (1-MeCy) and 9-methyladenine (9-MeAd). The cytotoxic properties of the new complexes, and those of the nucleobase analogs, cis-[(PPh(3))(2)PtNH=C(R){1-MeCy(-2H)}]NO(3) (R=Me, 7a: R=Ph, 7b), cis-[(PPh(3))(2)PtNH=C(R){9-MeAd(-2H)}]NO(3) (R=Me, 8a: R=Ph, 8b) have been investigated in a wide panel of human cancer cells. Interestingly, whereas the Pt(II) nucleoside complexes (1-4) did not show appreciable cytotoxicity, the corresponding amidine derivatives (7a, 7b, 8a, 8b, 5b, and 6b) exhibited a significant in vitro antitumor activity. Copyright © 2011 Elsevier Inc. All rights reserved.

Irreversible insertion of benzonitrile into platinum(II)-nitrogen bonds of nucleobase complexes. Synthesis and structural characterization of stable azametallacycle compounds.

PubMed

Montagner, Diego; Venzo, Alfonso; Zangrando, Ennio; Longato, Bruno

2010-03-01

Deprotonation of 1-methylcytosine (1-MeCy) and 9-methyladenine (9-MeAd) promoted by cis-[L(2)Pt(mu-OH)](2)(NO(3))(2) (L = PPh(3), PMePh(2), (1)/(2)dppe) in PhCN causes the irreversible insertion of a nitrile molecule into the Pt-N4 and Pt-N6 bonds of the cytosinate and adeninate ligands, respectively, to form the stable azametallacycle complexes cis-[L(2)PtNH=C(Ph){1-MeCy(-2H)}]NO(3) (L = PPh(3), 1; PMePh(2), 2; (1)/(2)dppe, 3) and cis-[L(2)PtNH=C(Ph){9-MeAd(-2H)}]NO(3) (L = PPh(3), 4; PMePh(2), 5) containing the deprotonated form of the molecules (Z)-9-N-(1-methyl-2-oxo-2,3-dihydropyrimidin-4(1H)-ylidene)benzimidamide and (Z)-N-(9-methyl-1H-purin-6(9H)-ylidene)benzimidamide. Single-crystal X-ray analyses of 2 and 4 show the metal coordinated to the N3 cytosine site [Pt-N3 = 2.112(7) A] and to the N1 site of adenine [Pt-N1 = 2.116(6) A] and to the nitrogen atom of the inserted benzonitrile [Pt-N2 = 2.043(6) and 2.010(6) A in 2 and 4, respectively], with the exocyclic nucleobase amino nitrogen bound to the carbon atom of the CN group. Complex 2, in solution, undergoes a dynamic process related to a partially restricted rotation around Pt-P bonds, arising from a steric interaction of the oxygen atom of the cytosine with one ring of the phosphine ligands. The reaction of 4 with acetylacetone (Hacac) causes the quantitative protonation of the anionic ligand, affording the acetylacetonate complex cis-[(PPh(3))(2)Pt(acac)]NO(3) and the free benzimidamide NH=C(Ph){9-MeAd(-H)}. In the same experimental conditions, complex 3 reacts with Hacac only partially.

A smooth particle-mesh Ewald algorithm for Stokes suspension simulations: The sedimentation of fibers

NASA Astrophysics Data System (ADS)

Saintillan, David; Darve, Eric; Shaqfeh, Eric S. G.

2005-03-01

Large-scale simulations of non-Brownian rigid fibers sedimenting under gravity at zero Reynolds number have been performed using a fast algorithm. The mathematical formulation follows the previous simulations by Butler and Shaqfeh ["Dynamic simulations of the inhomogeneous sedimentation of rigid fibres," J. Fluid Mech. 468, 205 (2002)]. The motion of the fibers is described using slender-body theory, and the line distribution of point forces along their lengths is approximated by a Legendre polynomial in which only the total force, torque, and particle stresslet are retained. Periodic boundary conditions are used to simulate an infinite suspension, and both far-field hydrodynamic interactions and short-range lubrication forces are considered in all simulations. The calculation of the hydrodynamic interactions, which is typically the bottleneck for large systems with periodic boundary conditions, is accelerated using a smooth particle-mesh Ewald (SPME) algorithm previously used in molecular dynamics simulations. In SPME the slowly decaying Green's function is split into two fast-converging sums: the first involves the distribution of point forces and accounts for the singular short-range part of the interactions, while the second is expressed in terms of the Fourier transform of the force distribution and accounts for the smooth and long-range part. Because of its smoothness, the second sum can be computed efficiently on an underlying grid using the fast Fourier transform algorithm, resulting in a significant speed-up of the calculations. Systems of up to 512 fibers were simulated on a single-processor workstation, providing a different insight into the formation, structure, and dynamics of the inhomogeneities that occur in sedimenting fiber suspensions.

Reliability Evaluation of Base-Metal-Electrode Multilayer Ceramic Capacitors for Potential Space Applications

NASA Technical Reports Server (NTRS)

Liu, David (Donhang); Sampson, Michael J.

2011-01-01

Base-metal-electrode (BME) ceramic capacitors are being investigated for possible use in high-reliability spacelevel applications. This paper focuses on how BME capacitors construction and microstructure affects their lifetime and reliability. Examination of the construction and microstructure of commercial off-the-shelf (COTS) BME capacitors reveals great variance in dielectric layer thickness, even among BME capacitors with the same rated voltage. Compared to PME (precious-metal-electrode) capacitors, BME capacitors exhibit a denser and more uniform microstructure, with an average grain size between 0.3 and 0.5 m, which is much less than that of most PME capacitors. BME capacitors can be fabricated with more internal electrode layers and thinner dielectric layers than PME capacitors because they have a fine-grained microstructure and do not shrink much during ceramic sintering. This makes it possible for BME capacitors to achieve a very high capacitance volumetric efficiency. The reliability of BME and PME capacitors was investigated using highly accelerated life testing (HALT). Most BME capacitors were found to fail with an early avalanche breakdown, followed by a regular dielectric wearout failure during the HALT test. When most of the early failures, characterized with avalanche breakdown, were removed, BME capacitors exhibited a minimum mean time-to-failure (MTTF) of more than 105 years at room temperature and rated voltage. Dielectric thickness was found to be a critical parameter for the reliability of BME capacitors. The number of stacked grains in a dielectric layer appears to play a significant role in determining BME capacitor reliability. Although dielectric layer thickness varies for a given rated voltage in BME capacitors, the number of stacked grains is relatively consistent, typically around 12 for a number of BME capacitors with a rated voltage of 25V. This may suggest that the number of grains per dielectric layer is more critical than the thickness itself for determining the rated voltage and the life expectancy of the BME capacitor. The leakage current characterization and the failure analysis results suggest that most of these early avalanche failures are due to the extrinsic minor construction defects introduced during fabrication of BME capacitors. The concentration of the extrinsic defects must be reduced if the BME capacitors are considered for high reliability applications. There are two approaches that can reduce or prevent the occurrence of early failure in BME capacitors: (1) to reduce the defect concentration with improved processing control; (2) to prevent the use of BME capacitors under harsh external stress levels so that the extrinsic defects will never be triggered for a failure. In order to do so appropriate dielectric layer thickness must be determined for a given rated voltage.

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.

PubMed

Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

2016-03-21

We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

The Impact of Various Levels of Professional Military Education and Formal Education on Selected Supervisory Dimensions

DTIC Science & Technology

1983-08-01

The data may be recalled by demographics such as personnel category, age, sex . Air Force Specialty Code (AFSC), pay grade, time in service and...dimensions to determine the impact of various levels of PME and formal education. To reduce maturational impact, time in sevice will be used as a

2014 NEPP Tasks Update for Ceramic and Tantalum Capacitors

NASA Technical Reports Server (NTRS)

Teverovsky, Alexander A.

2014-01-01

Presentation describes recent development in research on MnO2, wet, and polymer tantalum capacitors. Low-voltage failures in multilayer ceramic capacitors and techniques to reveal precious metal electrode (PME) and base metal electrode (BME) capacitors with cracks are discussed. A voltage breakdown technique is suggested to select high quality low-voltage BME ceramic capacitors.

Isolation of nine Phytophthora capsici pectin methylesterase genes which are differentially expressed in various plant species

USDA-ARS?s Scientific Manuscript database

Phytophthora capsici causes damage on many plant species, and secretes various pectin methylesterases during all stages of infection. We identified nine Pme genes (Pcpme 1-9) from a genomic library of highly virulent P. capsici strain SD33 and further analyzed the expression pattern of nine genes on...

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (15th, Assisi, Italy, June 29-July 4, 1991), Volume 2.

ERIC Educational Resources Information Center

Furinghetti, Fulvia, Ed.

Research reports from the annual conference of the International Group for the Psychology of Mathematics Education include: "A Comparison of Children's Learning in Two Interactive Computer Environments" (Edwards); "On Building a Self-Confidence in Mathematics" (Eisenberg); "Classroom Discourse and Mathematics…

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (15th, Assisi, Italy, June 29-July 4, 1991), Volume 3.

ERIC Educational Resources Information Center

Furinghetti, Fulvia, Ed.

Research reports from the annual conference of the International Group for the Psychology of Mathematics Education include: "La construcion algorithmique: niveaux ou stades?" (Mesquita); "For Establishing the Generality of Conjectures" (Miyazaki); "Teachers' Attitudes Towards Mathematics and Mathematics Teaching:…

An Exploration of the Perceived Impact of Post-Master's Experience on Doctoral Study in Counselor Education and Supervision

ERIC Educational Resources Information Center

Farmer, Laura Boyd; Sackett, Corrine R.; Lile, Jesse J.; Bodenhorn, Nancy; Hartig, Nadine; Graham, Jasmine; Ghoston, Michelle

2017-01-01

Using quantitative and qualitative analysis, the perceived impact of post-master's experience (PME) during counselor education and supervision (CES) doctoral study was examined across five core areas of professional identity development: counseling, supervision, teaching, research and scholarship, and leadership and advocacy. The results showed…

Efficacy of specific gravity as a tool for prediction of biodiesel-petroleum diesel blend ratio

USDA-ARS?s Scientific Manuscript database

Prediction of volumetric biodiesel/petrodiesel blend ratio (VBD) from specific gravity (SG) data was the subject of the current investigation. Fatty acid methyl esters obtained from soybean, palm, and rapeseed oils along with chicken fat (SME-1, SME-2, PME, RME, and CFME) were blended (0 to 20 volum...

Planning, Management and Evaluation. Advanced Institutional Development Program (AIDP) Two-year College Consortium, Vol. 1, No. 1.

ERIC Educational Resources Information Center

McManis, Gerald L.

The purpose of this manual is to offer assistance to colleges and universities involved with, or interested in, improvement in their fundamental administrative process in a manner compatible with the Planning, Management and Evaluation System (PME) approach articulated by the United States Office of Education. Planning is defined as that…

Combining THz laser excitation with resonant soft X-ray scattering at the Linac Coherent Light Source

DOE PAGES

Turner, Joshua J.; Dakovski, Georgi L.; Hoffmann, Matthias C.; ...

2015-04-11

This paper describes the development of new instrumentation at the Linac Coherent Light Source for conducting THz excitation experiments in an ultra high vacuum environment probed by soft X-ray diffraction. This consists of a cantilevered, fully motorized mirror system which can provide 600 kV cm⁻¹ electric field strengths across the sample and an X-ray detector that can span the full Ewald sphere with in-vacuum motion. The scientific applications motivated by this development, the details of the instrument, and spectra demonstrating the field strengths achieved using this newly developed system are discussed.

Great Red Spot Rotation (animation)

NASA Image and Video Library

2017-12-11

Winds around Jupiter's Great Red Spot are simulated in this JunoCam view that has been animated using a model of the winds there. The wind model, called a velocity field, was derived from data collected by NASA's Voyager spacecraft and Earth-based telescopes. NASA's Juno spacecraft acquired the original, static view during passage over the spot on July 10, 2017. Citizen scientists Gerald Eichstädt and Justin Cowart turned the JunoCam data into a color image mosaic. Juno scientists Shawn Ewald and Andrew Ingersoll applied the velocity data to the image to produce a looping animation. An animation is available at https://photojournal.jpl.nasa.gov/catalog/PIA22178

Laser scattering induced holograms in lithium niobate. [observation of diffraction cones

NASA Technical Reports Server (NTRS)

Magnusson, R.; Gaylord, T. K.

1974-01-01

A 3.0-mm thick poled single crystal of lithium niobate doped with 0.1 mole% iron was exposed to a single beam and then to two intersecting beams of an argon ion laser operating at 515-nm wavelength. Laser scattering induced holograms were thus written and analyzed. The presence of diffraction cones was observed and is shown to result from the internally recorded interference pattern resulting from the interference of the original incident laser beam with light scattered from material inhomogeneities. This phenomenon is analyzed using Ewald sphere construction techniques which reveal the geometrical relationships existing for the diffraction cones.

Insights into horizontal canal benign paroxysmal positional vertigo from a human case report.

PubMed

Aron, Margaret; Bance, Manohar

2013-12-01

For horizontal canal benign paroxysmal positional vertigo, determination of the pathologic side is difficult and based on many physiological assumptions. This article reports findings on a patient who had one dysfunctional inner ear and who presented with horizontal canal benign paroxysmal positional vertigo, giving us a relatively pure model for observing nystagmus arising in a subject in whom the affected side is known a priori. It is an interesting human model corroborating theories of nystagmus generation in this pathology and also serves to validate Ewald's second law in a living human subject. Copyright © 2013 The American Laryngological, Rhinological and Otological Society, Inc.

Molecular Dynamics Simulation of Mahkota Dewa (Phaleria Macrocarpa) Extract in Subcritical Water Extraction Process

NASA Astrophysics Data System (ADS)

Hashim, N. A.; Mudalip, S. K. Abdul; Harun, N.; Che Man, R.; Sulaiman, S. Z.; Arshad, Z. I. M.; Shaarani, S. M.

2018-05-01

Mahkota Dewa (Phaleria Macrocarpa), a good source of saponin, flavanoid, polyphenol, alkaloid, and mangiferin has an extensive range of medicinal effects. The intermolecular interactions between solute and solvents such as hydrogen bonding considered as an important factor that affect the extraction of bioactive compounds. In this work, molecular dynamics simulation was performed to elucidate the hydrogen bonding exists between Mahkota Dewa extracts and water during subcritical extraction process. A bioactive compound in the Mahkota Dewa extract, namely mangiferin was selected as a model compound. The simulation was performed at 373 K and 4.0 MPa using COMPASS force field and Ewald summation method available in Material Studio 7.0 simulation package. The radial distribution functions (RDF) between mangiferin and water signify the presence of hydrogen bonding in the extraction process. The simulation of the binary mixture of mangiferin:water shows that strong hydrogen bonding was formed. It is suggested that, the intermolecular interaction between OH2O••HMR4(OH1) has been identified to be responsible for the mangiferin extraction process.

Simulating chemical reactions in ionic liquids using QM/MM methodology.

PubMed

Acevedo, Orlando

2014-12-18

The use of ionic liquids as a reaction medium for chemical reactions has dramatically increased in recent years due in large part to the numerous reported advances in catalysis and organic synthesis. In some extreme cases, ionic liquids have been shown to induce mechanistic changes relative to conventional solvents. Despite the large interest in the solvents, a clear understanding of the molecular factors behind their chemical impact is largely unknown. This feature article reviews our efforts developing and applying mixed quantum and molecular mechanical (QM/MM) methodology to elucidate the microscopic details of how these solvents operate to enhance rates and alter mechanisms for industrially and academically important reactions, e.g., Diels-Alder, Kemp eliminations, nucleophilic aromatic substitutions, and β-eliminations. Explicit solvent representation provided the medium dependence of the activation barriers and atomic-level characterization of the solute-solvent interactions responsible for the experimentally observed "ionic liquid effects". Technical advances are also discussed, including a linear-scaling pairwise electrostatic interaction alternative to Ewald sums, an efficient polynomial fitting method for modeling proton transfers, and the development of a custom ionic liquid OPLS-AA force field.

Planning, Management and Evaluation: Realizing PIC Potential. Private Industry Council Guide. Working Draft.

ERIC Educational Resources Information Center

National Alliance of Business, Inc., Washington, DC.

This Planning, Management, and Evaluation (PME) guide was developed by the National Alliance of Business as part of its program of management assistance for Private Industry Councils (PICs). The guide is a tool which PICs can use to improve their capability to plan, manage, and evaluate the programs which they administer, and to establish locally…

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (13th, Paris, France, July 9-13, 1989), Volume 2.

ERIC Educational Resources Information Center

Vergnaud, Gerard, Ed.; Rogalski, Janine, Ed.; Artique, Michele, Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following research papers: "Logo et Symetrie Centrale" (E. Gallou-Dumiel); "About Continuous Operator Subconstruct in Rational Numbers" (J. Gimenez); "Constructivist Epistemology and Discovery Learning in Mathematics"…

Learning Environments and Inquiry Behaviors in Science Inquiry Learning: How Their Interplay Affects the Development of Conceptual Understanding in Physics

ERIC Educational Resources Information Center

Bumbacher, Engin; Salehi, Shima; Wierzchula, Miriam; Blikstein, Paulo

2015-01-01

Studies comparing virtual and physical manipulative environments (VME and PME) in inquiry-based science learning have mostly focused on students' learning outcomes but not on the actual processes they engage in during the learning activities. In this paper, we examined experimentation strategies in an inquiry activity and their relation to…

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (13th, Paris, France, July 9-13, 1989), Volume 1.

ERIC Educational Resources Information Center

International Group for the Psychology of Mathematics Education.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following papers: "Transformations Accelerees de l'Education Scientifique Pendant la Revolution Francaise" (Jean Dhombres); "Building on the Knowledge of Students and Teachers" (Thomas P. Carpenter & Elizabeth…

Experimental Investigation of Transverse Supersonic Gaseous Injection Enhancement Into Supersonic Flow

DTIC Science & Technology

1996-12-01

Ramp AR 2........................................................ A.2 A. 9 . Test Section, No Injection or PME Ramp...B.2 B.8. Wide Ramp AR 1 ......................................................... B.2 B. 9 . Narrow Ramp AR 2...identified as a major near-field mixing factor.5 𔄀 While work has continued in transverse injection, 7𔄂 ’ 9 later studies sought to produce greater

Proceedings of the International Conference of the International Group for the Psychology of Mathematics Education (8th, Sydney, Australia, August 16-19, 1984).

ERIC Educational Resources Information Center

Southwell, Beth, Ed.; And Others

This document contains 53 plenary and contributed papers presented at the eighth Psychology of Mathematics Education (PME) meeting. Two plenary addresses focused on mathematics research in Australia and Japan, and problem solving and symbolism. Contributed papers were classified under 13 headings including: teaching and learning theory; cognition;…

Characterizing the performance of an affordable, multichannel conductivity probe for density measurements in stratified flows

NASA Astrophysics Data System (ADS)

Subramanian, Balaji; Carminati, Marco; Luzzatto-Fegiz, Paolo

2017-11-01

In stratified flows, conductivity (combined with temperature) is often used to measure density. The conductivity probes typically used can resolve very fine spatial scales, but on the downside they are fragile, expensive, sensitive to environmental noise and have only single channel capability. Recently a low-cost, robust, arduino-based probe called Conduino was developed, which can be valuable in a wide range of applications where resolving extremely small spatial scales is not needed. This probe uses micro-USB connectors as actual conductivity sensors with a custom designed electronic board for simultaneous acquisition from multiple probes, with conductivity resolution comparable to commercially available PME conductivity probe. A detailed assessment of performance of this Conduino probe is described here. To establish time response and sensitivity as a function of electrode geometry, we build a variety of shapes for different kinds of applications, with tip spacing ranging from 0.5-2.5 mm, and with electrode length ranging from 2.3-6 mm. We set up a two-layer density profile and traverse it rapidly, yielding a time response comparable to PME. The Conduino's multi-channel capability is used to operate probe arrays, which helps to construct density fields in stratified flows.

A series solution for horizontal infiltration in an initially dry aquifer

NASA Astrophysics Data System (ADS)

Furtak-Cole, Eden; Telyakovskiy, Aleksey S.; Cooper, Clay A.

2018-06-01

The porous medium equation (PME) is a generalization of the traditional Boussinesq equation for hydraulic conductivity as a power law function of height. We analyze the horizontal recharge of an initially dry unconfined aquifer of semi-infinite extent, as would be found in an aquifer adjacent a rising river. If the water level can be modeled as a power law function of time, similarity variables can be introduced and the original problem can be reduced to a boundary value problem for a nonlinear ordinary differential equation. The position of the advancing front is not known ahead of time and must be found in the process of solution. We present an analytical solution in the form of a power series, with the coefficients of the series given by a recurrence relation. The analytical solution compares favorably with a highly accurate numerical solution, and only a small number of terms of the series are needed to achieve high accuracy in the scenarios considered here. We also conduct a series of physical experiments in an initially dry wedged Hele-Shaw cell, where flow is modeled by a special form of the PME. Our analytical solution closely matches the hydraulic head profiles in the Hele-Shaw cell experiment.

Dissipative particle dynamics: Effects of thermostating schemes on nano-colloid electrophoresis

NASA Astrophysics Data System (ADS)

Hassanzadeh Afrouzi, Hamid; Moshfegh, Abouzar; Farhadi, Mousa; Sedighi, Kurosh

2018-05-01

A novel fully explicit approach using dissipative particle dynamics (DPD) method is introduced in the present study to model the electrophoretic transport of nano-colloids in an electrolyte solution. Slater type charge smearing function included in 3D Ewald summation method is employed to treat electrostatic interaction. Performance of various thermostats are challenged to control the system temperature and study the dynamic response of colloidal electrophoretic mobility under practical ranges of external electric field (0 . 072 < E < 0 . 361 v/nm) covering linear to non-linear response regime, and ionic salt concentration (0.049 < SC < 0 . 69 [M]) covering weak to strong Debye screening of the colloid. System temperature and electrophoretic mobility both show a direct and inverse relationships respectively with electric field and colloidal repulsion; although they each respectively behave direct and inverse trends with salt concentration under various thermostats. Nosé-Hoover-Lowe-Andersen and Lowe-Andersen thermostats are found to function more effectively under high electric fields (E > 0 . 145[v/nm ]) while thermal equilibrium is maintained. Reasonable agreements are achieved by benchmarking the system radial distribution function with available EW3D modellings, as well as comparing reduced mobility against conventional Smoluchowski and Hückel theories, and numerical solution of Poisson-Boltzmann equation.

The local density of optical states of a metasurface

NASA Astrophysics Data System (ADS)

Lunnemann, Per; Koenderink, A. Femius

2016-02-01

While metamaterials are often desirable for near-field functions, such as perfect lensing, or cloaking, they are often quantified by their response to plane waves from the far field. Here, we present a theoretical analysis of the local density of states near lattices of discrete magnetic scatterers, i.e., the response to near field excitation by a point source. Based on a pointdipole theory using Ewald summation and an array scanning method, we can swiftly and semi-analytically evaluate the local density of states (LDOS) for magnetoelectric point sources in front of an infinite two-dimensional (2D) lattice composed of arbitrary magnetoelectric dipole scatterers. The method takes into account radiation damping as well as all retarded electrodynamic interactions in a self-consistent manner. We show that a lattice of magnetic scatterers evidences characteristic Drexhage oscillations. However, the oscillations are phase shifted relative to the electrically scattering lattice consistent with the difference expected for reflection off homogeneous magnetic respectively electric mirrors. Furthermore, we identify in which source-surface separation regimes the metasurface may be treated as a homogeneous interface, and in which homogenization fails. A strong frequency and in-plane position dependence of the LDOS close to the lattice reveals coupling to guided modes supported by the lattice.

Investigation on the reproduction performance versus acoustic contrast control in sound field synthesis.

PubMed

Bai, Mingsian R; Wen, Jheng-Ciang; Hsu, Hoshen; Hua, Yi-Hsin; Hsieh, Yu-Hao

2014-10-01

A sound reconstruction system is proposed for audio reproduction with extended sweet spot and reduced reflections. An equivalent source method (ESM)-based sound field synthesis (SFS) approach, with the aid of dark zone minimization is adopted in the study. Conventional SFS that is based on the free-field assumption suffers from synthesis error due to boundary reflections. To tackle the problem, the proposed system utilizes convex optimization in designing array filters with both reproduction performance and acoustic contrast taken into consideration. Control points are deployed in the dark zone to minimize the reflections from the walls. Two approaches are employed to constrain the pressure and velocity in the dark zone. Pressure matching error (PME) and acoustic contrast (AC) are used as performance measures in simulations and experiments for a rectangular loudspeaker array. Perceptual Evaluation of Audio Quality (PEAQ) is also used to assess the audio reproduction quality. The results show that the pressure-constrained (PC) method yields better acoustic contrast, but poorer reproduction performance than the pressure-velocity constrained (PVC) method. A subjective listening test also indicates that the PVC method is the preferred method in a live room.

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (24th, Hiroshima, Japan, July 23-27, 2000), Volume 3.

ERIC Educational Resources Information Center

Nakahara, Tadao, Ed.; Koyama, Masataka, Ed.

The third volume of the 24th annual conference of the International Group for the Psychology of Mathematics Education contains full research report papers. Papers include: (1) "Mathematics classrooms functioning as communities of inquiry: Possibilities and constraints for changing practice" (Susie Groves, Brian Doig, and Laurance Splitter); (2)…

AFRICOM: Reconstruction and Stability through the Provisional Reconstruction Team-Enhanced, Enabled by Unity of Command

DTIC Science & Technology

2009-06-12

disease to name but a few. With every challenge, however, there exist just as many opportunities to enhance strategic partnership, provide...and disease to name but a few. With every challenge, however, there exist just as many opportunities to enhance strategic partnership, provide...Policy Coordination Committee PCO Project Contracting Office PCRU Post-Conflict Reconstruction Unit PME Professional Military Education PMESII

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (12th, Veszprem, Hungary, July 20-25, 1988), Volume 2.

ERIC Educational Resources Information Center

Borbas, Andrea, Ed.

The proceedings for the annual conference of the International Group for the Psychology of Mathematics Education (PME) include the following papers: "Intervention in a Mathematics Course at the College Level" (L. Gattuso & R. Lacasse); "The Education of Talented Children" (F. Genzwein); "The Development of a Model for Competence in Mathematical…

Persistence of toxic and unethical leadership: how does the US Army improve leader development and selection

DTIC Science & Technology

2015-05-21

Source Assessment and Feedback OER Officer Evaluation Report PME Professional Military Education TRADOC Training and Doctrine Command...Toxic leadership is a combination of self-centered attitudes, motivations , and behaviors that have adverse effects on subordinates, the...process of influencing people by providing purpose, direction and motivation to accomplish the mission and improve the organization.”28 The ideal

Does U.S. Army Humint Doctrine Achieve Its Objectives? What Have Iraq and Afghanistan Taught Us?

DTIC Science & Technology

2013-03-01

OSINT Open Source Intelligence PIR Priority Intelligence Requirements PLDC Primary Leadership Development Course PME Professional Military...Exploitation (DOCEX/DOMEX) Analysis, Open Source Intelligence ( OSINT ), Military Source Operations and Interrogations.8 The Army employs HUMINT in a...analysis, and OSINT , although important, are traditionally thought of as less critical than Interrogations or Source Operations. While training does

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (19th, Recife, Brazil, July 22-27, 1995), Volume 1.

ERIC Educational Resources Information Center

Meira, Luciano, Ed.; Carraher, David, Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following plenary papers and lectures: "Student Voice in Examining 'Splitting' as an Approach to Ratio, Proportions and Fractions" (J. Confrey); "Spontaneous and Scientific Concepts in Mathematics: A Vygotskian…

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (9th, Noordwijkerhout, The Netherlands, July 22-29, 1985), Volume 1: Individual Contributions.

ERIC Educational Resources Information Center

Streefland, Leen, Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following research papers: "Calculators in Primary Education" (van den Brink); "Microworlds and Van Hiele Levels" (Dreyfus, Thompson); "Dynamical Mazes and the Ob-Serving Computer" (Harmegnies, Lowenthal); "Iterative…

Proceedings of the Annual Meeting of the International Group for the Psychology of Mathematics Education (PME) (28th, Bergen, Norway, July 14-18, 2004). Volume 2

ERIC Educational Resources Information Center

Hoines, Marit Johnsen, Ed.; ; Fuglestad, Anne Berit, Ed.

2004-01-01

This document contains the second volume of the proceedings of the 28th annual conference of the International Group for the Psychology of Mathematics Education. Conference presentations are centered around the theme "Inclusion and Diversity". This volume features 65 research report papers: (1) Constructing Meanings and Utilities within Algebraic…

The Professional Military Ethic

DTIC Science & Technology

2012-12-14

recent accounts of the PME that seek its source in various artifacts of our military culture and society. Moral obligation is a product of...that seek its source in various artifacts of our military culture and society. Moral obligation is a product of individual abilities and relationships...persuasive to an audience that lacks formal training in moral philosophy. Thus it has to be justifiable in concepts that are comprehensible and

Characterization of Charged Functional Domains Introduced into a Modified Pectic Homogalacturonan by an Acidic Plant Pectin Methylesterase (Ficus awkeotsang Makino) and Modeling of Enzyme Mode of Action Food Hydrocolloids

USDA-ARS?s Scientific Manuscript database

A novel, acidic plant pectin methylesterase from Ficus awkeotsang achenes (FaPME) was used to demethylesterify a model homogalacturonan (HG) at pH 4.5 and 7.5. Introduced demethylesterified blocks (DMBs) were released by a limited endo polygalacturonase (EPG) digestion, separated and quantified by H...

Structure and Bonding analysis of the cationic electrophilic phosphinidene complexes of iron, ruthenium, and osmium [(η(5)-C5Me5)(CO)2M{PN(i)Pr2}]+, [(η(5)-C5H5)(CO)2M{PNR2}]+ (R = Me, (i)Pr), and [(η(5)-C5H5)(PMe3)2M{PNMe2}]+ (M = Fe, Ru, Os).

PubMed

Pandey, Krishna K; Tiwari, Pradeep; Patidar, Pankaj

2012-11-29

Quantum-chemical DFT calculations for the electronic, molecular structure and M-PNR(2) bonding analyses of the experimentally known cationic electrophilic phosphinidene complexes [(η(5)-C(5)Me(5))(CO)(2)M{PN(i)Pr(2)}](+) and of the model complexes [(η(5)-C(5)H(5))(CO)(2)M{PNR(2)}](+) (R = (i)Pr, Me) and [(η(5)-C(5)H(5))(PMe(3))(2)M{PNMe(2)}](+) were carried out using BP86/TZ2P/ZORA level of theory. The calculated geometrical parameters of the studied complexes are in good agreement with the reported experimental values. The short M-P bond distances and calculated Pauling bond orders (range of 1.23-1.68), suggest the presence of M-P multiple bond characters. The Hirshfeld charge analysis shows that the overall charge flows from phosphinidene ligand to metal fragment. The M-P σ-bonding orbitals are well-occupied (>1.80e). The energy decomposition analysis revealed that the contribution of the electrostatic interaction ΔE(elstat) is, in all studied complexes, significantly larger (55.2-62.6%) than the orbital interactions ΔE(orb). The orbital interactions between metal and PNR(2) in [(η(5)-C(5)H(5))(L)(2)M{PNR(2)}](+) arise mainly from M ← PNR(2) σ-donation. The π-bonding contribution (19-36%) is much smaller than the σ-bonding. The interaction energies, as well as bond dissociation energies, depend on the auxiliary ligand framework around the metal and decrease in the order (η(5)-C(5)H(5)) > (η(5)-C(5)Me(5)) and CO > PMe(3). Upon substitution of R = (i)Pr with smaller group R = Me, the M-PNR(2) bond strength slightly decreases.

Cyclotetraphosphinophosphonium ions: synthesis, structures, and pseudorotation.

PubMed

Dyker, C Adam; Riegel, Susanne D; Burford, Neil; Lumsden, Michael D; Decken, Andreas

2007-06-13

The first derivatives of catenated cyclotetraphosphinophosphonium cations, [(PhP)4PPhMe]+ (8a), [(MeP)4PMe2]+ (8b), [(CyP)4PPh2]+ (8d), [(CyP)4PMe2]+ (8e), [(PhP)4PPh2]+ (8f), [(PhP)4PMe2]+ (8g), are synthesized as trifluoromethanesulfonate (triflate, OSO2CF3-) salts through the reaction of cyclopentaphosphines (PhP)5 (4a) or (MeP)5 (4b) with methyl triflate (MeOTf) or by a net phosphenium ion [PR2+, R = Ph, Me; from R2PCl and trimethylsilyltriflate (Me3SiOTf)] insertion into the P-P bond of either cyclotetraphosphine (CyP)4 (3c) or cyclopentaphosphines (PhP)5 (4a) or (MeP)5 (4b). Although more conveniently prepared from 4a, compound 8a[OTf] can also be formed from (PhP)4 (3a) and MeOTf, and derivatives 8f[OTf] and 8g[OTf] are also accessible through reactions of 3a and R2PCl/Me3SiOTf with R = Ph or Me, respectively. A tetrachlorogallate salt of [(PhP)4PPhtBu]+ (8c) has been synthesized by alkylation of 4a with tBuCl/GaCl3. 31P[1H] NMR parameters for all derivatives of 8 have been determined by iterative simulation of experimental data. Derivatives 8a[OTf], 8b[OTf], 8c[GaCl4], 8e[OTf], 8f[OTf], and 8g[OTf] and have been characterized by X-ray crystallography, showing the most favorable all-trans configuration of substituents for the phosphine centers, thus minimizing steric interactions. Each derivative adopts a unique envelope or twist conformation of C1 symmetry. The effective C2 symmetry observed for 8b, d, e, f, and g in solution, signified by their 31P[1H] NMR AA'BB'X spin systems, implies a rapid conformational exchange for derivatives of 8. The core frameworks of the cations in the solid state are viewed as snapshots of different conformational isomers within the solution-phase pseudorotation process.

Di/mono-nuclear iron(I)/(II) complexes as functional models for the 2Fe2S subunit and distal Fe moiety of the active site of [FeFe] hydrogenases: protonations, molecular structures and electrochemical properties.

PubMed

Gao, Shang; Fan, Jiangli; Sun, Shiguo; Song, Fengling; Peng, Xiaojun; Duan, Qian; Jiang, Dayong; Liang, Qingcheng

2012-10-21

Di/mono-nuclear iron(I)/(II) complexes containing conjugated and electron-withdrawing S-to-S linkers, [{(μ-S)(2)(C(4)N(2)H(2))}Fe(2)(CO)(6)] (1), [{(μ-S)(2)(C(4)N(2)H(2))}Fe(2)(CO)(5)(PMe(3))] (1P), and [{(μ-S)(2)(C(4)N(2)H(2))}Fe(CO)(2)(PMe(3))(2)] (2) were prepared as biomimetic models for the 2Fe2S subunit and distal Fe moiety of the active site of [FeFe] hydrogenases. The N atoms in the heterocyclic pyrazines of 1 and 2 were protonated in the presence of proton acid to generate one and two hydrides, [1(NH)](+) CF(3)SO(3)(-), [2(NH)](+) CF(3)SO(3)(-), and [2(NH)(2)](2+) (CF(3)SO(3)(-))(2), respectively. The protonation processes were evidenced by in situ IR and NMR spectroscopy. The molecular structures of the protonated species [1(NH)](+) CF(3)SO(3)(-) and [2(NH)(2)](2+) (CF(3)SO(3)(-))(2) together with their originating complexes and , and the mono-PMe(3) substituted diiron complex were identified by X-ray crystallography. The IR and single-crystal analysis data all suggested that the electron-withdrawing bridge, pyrazine, led to decreased electron density at the Fe centers of the model complexes, which was consistent with the electrochemical studies. The cyclic voltammograms indicated that complex exhibited a low primary reduction potential at -1.17 V vs. Fc-Fc(+) with a 270 mV positive shift compared with that of the benzene-1,2-dithiolate (bdt) bridged analogue [(μ-bdt)Fe(2)(CO)(6)]. Under the weak acid conditions, complexes 1 and 2 could electrochemically catalyze the proton reduction. More interestingly, the mononuclear ferrous complex 2 showed two catalytic peaks during the formation of hydrogen, confirming its potential as a catalyst for hydrogen production.

Genotypic differences in Al resistance and the role of cell-wall pectin in Al exclusion from the root apex in Fagopyrum tataricum

PubMed Central

Yang, Jian Li; Zhu, Xiao Fang; Zheng, Cheng; Zhang, Yue Jiao; Zheng, Shao Jian

2011-01-01

Background and Aims Aluminium (Al) toxicity is one of the factors limiting crop production on acid soils. However, genotypic differences exist among plant species or cultivars in response to Al toxicity. This study aims to investigate genotypic differences among eight cultivars of tatary buckwheat (Fagopyrum tataricum) for Al resistance and explore the possible mechanisms of Al resistance. Methods Al resistance was evaluated based on relative root elongation (root elongation with Al/root elongation without Al). Root apex Al content, pectin content and exudation of root organic acids were determined and compared. Key Results Genotypic differences among the eight cultivars were correlated with exclusion of Al from the root apex. However, there was a lack of correlation between Al exclusion and Al-induced oxalate secretion. Interestingly, cell-wall pectin content of the root apex was generally lower in Al-resistant cultivars than in Al-sensitive cultivars. Although we were unable to establish a significant correlation between Al exclusion and pectin content among the eight cultivars, a strong correlation could be established among six cultivars, in which the pectin content in the most Al-resistant cultivar ‘Chuan’ was significantly lower than that in the most Al-sensitive cultivar ‘Liuku2’. Furthermore, root apex cell-wall pectin methylesterase activity (PME) was similar in ‘Chuan’ and ‘Liuku2’ in the absence of Al, but Al treatment resulted in increased PME activity in ‘Liuku2’ compared with ‘Chuan’. Immunolocalization of pectins also showed that the two cultivars had similar amounts of either low-methyl-ester pectins or high-methyl-ester pectins in the absence of Al, but Al treatment resulted in a more significant increase of low-methyl-ester pectins and decrease of high-methyl-ester pectins in ‘Liuku2’. Conclusions Cell-wall pectin content may contribute, at least in part, to differential Al resistance among tatary buckwheat cultivars. PMID:21183454

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (24th, Hiroshima, Japan, July 23-27, 2000), Volume 4.

ERIC Educational Resources Information Center

Nakahara, Tadao, Ed.; Koyama, Masataka, Ed.

The fourth volume of the 24th annual conference of the International Group for the Psychology of Mathematics Education contains full research report papers. Papers include: (1) "What are essential to apply the 'discovery' function of proof in lower secondary school mathematics?" (Mikio Miyazaki); (2) "The anatomy of an 'open' mathematics lesson"…

Project ArchimedeZ

DTIC Science & Technology

2015-05-18

of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering...describe the proposed content of Project ArchimedeZ, 4 ) describe incentives that Project ArchimedeZ will give to Total Force Airmen to participate and...engaged, most of the time, in some sort of PME but at a manageable level. Rather than a three- hour block, for example, Project ArchimedeZ would deliver

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME 20) (20th, Valencia, Spain, July 8-12, 1996). Volume 3.

ERIC Educational Resources Information Center

Puig, Luis, Ed.; Gutierrez, Angel, Ed.

The third volume of this proceedings contains full research articles. Papers include: (1) "A longitudinal study of children's fraction representations and problem-solving behavior" (G.A. Goldin and C.B. Passantino); (2) "Psychology students' conceptions of a statistics course" (S. Gordon, J. Nicholas, and K. Crawford); (3) "Choosing a visual…

Military Education: Implementation of Recommendations at the Armed Forces Staff College. Report to the Chairman, Panel on Military Education, Committee on Armed Services, House of Representatives.

ERIC Educational Resources Information Center

General Accounting Office, Washington, DC. National Security and International Affairs Div.

This study evaluates the Armed Forces Staff College's implementation of selected recommendations from the April 1989 report of the Panel on Military Education. In particular, this report discusses Phase II officer professional military education (PME) programs taught at the Joint and Combined Staff Officer School in Norfolk, Virginia. The study…

Nanostructural modification of a model homogalacturonan with a novel pectin methylesterase: Effects of pH on nanostructure, enzyme mode of action and substrate functionality

USDA-ARS?s Scientific Manuscript database

A pectin methylesterase (CpL-PME) present in a commercial papain preparation was used to modify the amount and distribution of charge in a model pectic homogalacturonan (HG) at pH 4.5 and pH 7.5. Introduced negatively charged demethylesterified blocks (DMB) were excised as oligomers with a limited e...

Proceedings of the Annual Meeting of the International Group for the Psychology of Mathematics Education (PME) (28th, Bergen, Norway, July 14-18, 2004). Volume 4

ERIC Educational Resources Information Center

Hoines, Marit Johnsen, Ed.; ; Fuglestad, Anne Berit, Ed.

2004-01-01

This document contains the fourth volume of the proceedings of the 28th annual conference of the International Group for the Psychology of Mathematics Education. Conference presentations are centered around the theme "Inclusion and Diversity". This volume features 64 research report papers: (1) Situated or Abstract: The Effect of Combining Context…

Anticipating and Understanding the Rebalance: Exercise Nine Innings, USMC Command and Staff College

DTIC Science & Technology

2017-06-21

USPACOM, professional military education , PME, Command and Staff College, training, education , Exercise Nine Innings, regional security challenges The...essence, professional military education had to keep up with the tempo of the evolution of warfare in the twenty-first century. Knowing and...operations existing in differing phases of execution, gained great- er interest among education commands, the Marine Corps, and joint leader- ship.4

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (13th, Paris, France, July 9-13, 1989), Volume 3.

ERIC Educational Resources Information Center

Vergnaud, Gerard, Ed.; Rogalski, Janine, Ed.; Artique, Michele, Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following research papers: "A Model of Understanding Two-Digit Numeration and Computation" (H. Murray & A. Olivier); "The Computer Produces a Special Graphic Situation of Learning the Change of Coordinate System" (S.…

Proceedings of the Annual Meeting of the International Group for the Psychology of Mathematics Education (PME) (28th, Bergen, Norway, July 14-18, 2004). Volume 1

ERIC Educational Resources Information Center

Hoines, Marit Johnsen, Ed.; ; Fuglestad, Anne Berit, Ed.

2004-01-01

This document contains the first volume of the proceedings of the 28th Annual Conference of the International Group for the Psychology of Mathematics Education. Conference presentations are centered around the theme "Inclusion and Diversity". In total, 147 presentations centered around the vision of mathematics for all. This volume features eight…

The Role of PP2A Methylation in Susceptibility and Resistance to TBI and AD-Induced Neurodegeneration

DTIC Science & Technology

2013-09-01

will exert similar effects on shockwave- induced impairments. This effort has required a substantial investment in developing equipment and testing...substantial investment to identify suitable shockwave exposure conditions, confirm biomechanical parameters, and to assess the biochemical...consequences. One of the previously unforeseen benefits of this investment may be the identification of PME-1 over expressing mice as a sensitized background

Proceedings of the 27th International Group for the Psychology of Mathematics Education Conference Held Jointly with the 25th PME-NA Conference (Honolulu, Hawaii, July 13-18, 2003). Volume 4

ERIC Educational Resources Information Center

Pateman, Neil A., Ed; Dougherty, Barbara J., Ed.; Zilliox, Joseph T., Ed.

2003-01-01

This volume of the 27th International Group for the Psychology of Mathematics Education Conference includes the following research reports: (1) Improving Decimal Number Conception by Transfer from Fractions to Decimals (Irita Peled and Juhaina Awawdy Shahbari); (2) The Development of Student Teachers' Efficacy Beliefs in Mathematics during…

Proceedings of the Annual Meeting of the International Group for the Psychology of Mathematics Education (PME) (28th, Bergen, Norway, July 14-18, 2004). Volume 3

ERIC Educational Resources Information Center

Hoines, Marit Johnsen, Ed.; ; Fuglestad, Anne Berit, Ed.

2004-01-01

This document contains the third volume of the proceedings of the 28th Annual Conference of the International Group for the Psychology of Mathematics. Conference presentations are centered around the theme "Inclusion and Diversity". A total of 65 research reports are presented here: (1) A Teacher's Model of Students Algebraic Thinking…

Developing Air Force Strategic Leadership - A Career Long Process

DTIC Science & Technology

2012-05-14

experience, the Air Force as an organization is more prone to parochialism, myopia and monistic thinking. 27 Besides providing a historical record of... myopia and monistic thinking.” 120 Worden also claims the uniformity of perspective hindered strategic leaders from understanding or recognizing the...discussions in a virtual setting. While the use of social media is a developing concept, some officers have enjoyed early opportunities for PME or

Space, Wargames and Displays

DTIC Science & Technology

1987-04-01

and complete title of the study. This document may be reproduced for use in other research reports or educational purisuits contingent upon the...kdentify by block number) .’-There is a ne-d to e’nhance the introduction of space systems into the professional military education (P’.Ei) system of the Air...professional military education (PME) system of the Air Force. Military space activities are reviewed; educa- tional and wargaming requirements are

Proceedings of the Annual Meeting of the North American Chapter of the International Group for the Psychology of Mathematics Education (21st, Cuernavaca, Morelos, Mexico, October 23-26, 1999).

ERIC Educational Resources Information Center

Hitt, Fernando, Ed.; Santos, Manuel, Ed.

This two volume collection of proceedings contains working group reports, research reports, oral reports, poster session reports and discussion group reports presented at PME-NA 21. Only the plenary and research reports are full reports; the others are brief abstracts. Full reports include: (1) "Representation, Vision and Visualization:…

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME 20) (20th, Valencia, Spain, July 8-12, 1996). Volume 1.

ERIC Educational Resources Information Center

Puig, Luis, Ed.; Gutierrez, Angel, Ed.

The first volume of this proceedings contains three plenary addresses: (1) "Visualization in 3-dimensional geometry: In search of a framework" (A. Gutierrez); (2) "The ongoing value of proof" (G. Hanna); and (3) "Modern times: The symbolic surfaces of language, mathematics and art" (D. Pimm). Plenary panels include: (1) "Contribution to the panel…

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (19th, Recife, Brazil, July 22-27, 1995), Volume 2.

ERIC Educational Resources Information Center

Meira, Luciano, Ed.; Carraher, David, Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following research papers: "The Impact of Meaning on Students' Ability to Negate Statements" (T. Barnard); "A Study of the Secondary Teaching System about the Concept of Limit" (L. Espinosa & C. Azcarate);…

Proceedings of the Annual Conference of the International Group for the Psychology of Mathematics Education (19th, Recife, Brazil, July 22-27, 1995), Volume 3.

ERIC Educational Resources Information Center

Meira, Luciano, Ed.; Carraher, David, Ed.

This proceedings of the annual conference of the International Group for the Psychology of Mathematics Education (PME) includes the following research papers: "Some Aspects of the Construction of the Geometrical Conception of the Phenomenon of the Sun's Shadow" (P. Boero, R. Garuti, E. Lemut, T. Gazzolo, & C. Llado); "Towards the Design of a…

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME 20) (20th, Valencia, Spain, July 8-12, 1996). Volume 4.

ERIC Educational Resources Information Center

Puig, Luis, Ed.; Gutierrez, Angel, Ed.

The fourth volume of this proceedings contains full research articles. Papers include: (1) "Conceptual and procedural approaches to problem-solving" (Y. Mohammad-Yusof and D. Tall); (2)"Teaching differential equations to chemistry and biology students: An overview on methodology of qualitative research. A case study" (M. Moreno and C. Azcarate);…

Ultrasensitive interplay between ferromagnetism and superconductivity in NbGd composite thin films

PubMed Central

Bawa, Ambika; Gupta, Anurag; Singh, Sandeep; Awana, V.P.S.; Sahoo, Sangeeta

2016-01-01

A model binary hybrid system composed of a randomly distributed rare-earth ferromagnetic (Gd) part embedded in an s-wave superconducting (Nb) matrix is being manufactured to study the interplay between competing superconducting and ferromagnetic order parameters. The normal metallic to superconducting phase transition appears to be very sensitive to the magnetic counterpart and the modulation of the superconducing properties follow closely to the Abrikosov-Gor’kov (AG) theory of magnetic impurity induced pair breaking mechanism. A critical concentration of Gd is obtained for the studied NbGd based composite films (CFs) above which superconductivity disappears. Besides, a magnetic ordering resembling the paramagnetic Meissner effect (PME) appears in DC magnetization measurements at temperatures close to the superconducting transition temperature. The positive magnetization related to the PME emerges upon doping Nb with Gd. The temperature dependent resistance measurements evolve in a similar fashion with the concentration of Gd as that with an external magnetic field and in both the cases, the transition curves accompany several intermediate features indicating the traces of magnetism originated either from Gd or from the external field. Finally, the signatures of magnetism appear evidently in the magnetization and transport measurements for the CFs with very low (<1 at.%) doping of Gd. PMID:26725684

PsPMEP, a pollen-specific pectin methylesterase of pea (Pisum sativum L.).

PubMed

Gómez, María Dolores; Renau-Morata, Begoña; Roque, Edelín; Polaina, Julio; Beltrán, José Pío; Cañas, Luis A

2013-09-01

Pectin methylesterases (PMEs) are a family of enzymes involved in plant reproductive processes such as pollen development and pollen tube growth. We have isolated and characterized PsPMEP, a pea (Pisum sativum L.) pollen-specific gene that encodes a protein with homology to PMEs. Sequence analysis showed that PsPMEP belongs to group 2 PMEs, which are characterized by the presence of a processable amino-terminal PME inhibitor domain followed by the catalytic PME domain. Moreover, PsPMEP contains several motifs highly conserved among PMEs with the essential amino acid residues involved in enzyme substrate binding and catalysis. Northern blot and in situ hybridization analyses showed that PsPMEP is expressed in pollen grains from 4 days before anthesis till anther dehiscence and in pollinated carpels. In the PsPMEP promoter region, we have identified several conserved cis-regulatory elements that have been associated with gene pollen-specific expression. Expression analysis of PsPMEP promoter fused to the uidA reporter gene in Arabidopsis thaliana plants showed a similar expression pattern when compared with pea, indicating that this promoter is also functional in a non-leguminous plant. GUS expression was detected in mature pollen grains, during pollen germination, during pollen tube elongation along the transmitting tract, and when the pollen tube reaches the embryo sac in the ovule.

Structure and Properties of a Non-processive, Salt-requiring, and Acidophilic Pectin Methylesterase from Aspergillus niger Provide Insights into the Key Determinants of Processivity Control.

PubMed

Kent, Lisa M; Loo, Trevor S; Melton, Laurence D; Mercadante, Davide; Williams, Martin A K; Jameson, Geoffrey B

2016-01-15

Many pectin methylesterases (PMEs) are expressed in plants to modify plant cell-wall pectins for various physiological roles. These pectins are also attacked by PMEs from phytopathogens and phytophagous insects. The de-methylesterification by PMEs of the O6-methyl ester groups of the homogalacturonan component of pectin, exposing galacturonic acids, can occur processively or non-processively, respectively, describing sequential versus single de-methylesterification events occurring before enzyme-substrate dissociation. The high resolution x-ray structures of a PME from Aspergillus niger in deglycosylated and Asn-linked N-acetylglucosamine-stub forms reveal a 10⅔-turn parallel β-helix (similar to but with less extensive loops than bacterial, plant, and insect PMEs). Capillary electrophoresis shows that this PME is non-processive, halophilic, and acidophilic. Molecular dynamics simulations and electrostatic potential calculations reveal very different behavior and properties compared with processive PMEs. Specifically, uncorrelated rotations are observed about the glycosidic bonds of a partially de-methyl-esterified decasaccharide model substrate, in sharp contrast to the correlated rotations of processive PMEs, and the substrate-binding groove is negatively not positively charged. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

Pepper pectin methylesterase inhibitor protein CaPMEI1 is required for antifungal activity, basal disease resistance and abiotic stress tolerance.

PubMed

An, Soo Hyun; Sohn, Kee Hoon; Choi, Hyong Woo; Hwang, In Sun; Lee, Sung Chul; Hwang, Byung Kook

2008-06-01

Pectin is one of the main components of the plant cell wall that functions as the primary barrier against pathogens. Among the extracellular pectinolytic enzymes, pectin methylesterase (PME) demethylesterifies pectin, which is secreted into the cell wall in a highly methylesterified form. Here, we isolated and functionally characterized the pepper (Capsicum annuum L.) gene CaPMEI1, which encodes a pectin methylesterase inhibitor protein (PMEI), in pepper leaves infected by Xanthomonas campestris pv. vesicatoria (Xcv). CaPMEI1 transcripts are localized in the xylem of vascular bundles in leaf tissues, and pathogens and abiotic stresses can induce differential expression of this gene. Purified recombinant CaPMEI1 protein not only inhibits PME, but also exhibits antifungal activity against some plant pathogenic fungi. Virus-induced gene silencing of CaPMEI1 in pepper confers enhanced susceptibility to Xcv, accompanied by suppressed expression of some defense-related genes. Transgenic Arabidopsis CaPMEI1-overexpression lines exhibit enhanced resistance to Pseudomonas syringae pv. tomato, mannitol and methyl viologen, but not to the biotrophic pathogen Hyaloperonospora parasitica. Together, these results suggest that CaPMEI1, an antifungal protein, may be involved in basal disease resistance, as well as in drought and oxidative stress tolerance in plants.

Citations Prize 2013

NASA Astrophysics Data System (ADS)

Cherry, Simon; Ruffle, Jon

2014-06-01

Physics in Medicine and Biology (PMB) awards its 'Citations Prize' to the authors of the original research paper that has received the most citations in the preceding five years (according to the Institute for Scientific Information (ISI)). The lead author of the winning paper is presented with the Rotblat Medal (named in honour of Professor Sir Joseph Rotblat, a Nobel Prize winner who also was the second—and longest serving—Editor of PMB, from 1961-1972). The winner of the 2013 Citations Prize for the paper which has received the most citations in the previous five years (2008-2012) is Figure. Figure. Four of the prize winning authors. From left to right: Thomas Istel (Philips), Jens-Peter Schlomka (with medal, MorphoDetection), Ewald Roessl (Philips), and Gerhard Martens (Philips). Title: Experimental feasibility of multi-energy photon-counting K-edge imaging in pre-clinical computed tomography Authors: Jens Peter Schlomka1, Ewald Roessl1, Ralf Dorscheid2, Stefan Dill2, Gerhard Martens1, Thomas Istel1, Christian Bäumer3, Christoph Herrmann3, Roger Steadman3, Günter Zeitler3, Amir Livne4 and Roland Proksa1 Institutions: 1 Philips Research Europe, Sector Medical Imaging Systems, Hamburg, Germany 2 Philips Research Europe, Engineering & Technology, Aachen, Germany 3 Philips Research Europe, Sector Medical Imaging Systems, Aachen, Germany 4 Philips Healthcare, Global Research and Advanced Development, Haifa, Israel Reference: Schlomka et al 2008 Phys. Med. Biol. 53 4031-47 This paper becomes the first to win both this citations prize and also the PMB best paper prize (The Roberts Prize), which it won for the year 2008. Discussion of the significance of the winning paper can be found in this medicalphysicsweb article from the time of the Roberts Prize win (http://medicalphysicsweb.org/cws/article/research/39907). The author's enthusiasm for their prototype spectral CT system has certainly been reflected in the large number of citations the paper subsequently has received. Our warm congratulations go to the winning authors.

Crystal water dynamics of guanosine dihydrate: analysis of atomic displacement parameters, time profile of hydrogen-bonding probability, and translocation of water by MD simulation.

PubMed

Yoneda, Shigetaka; Sugawara, Yoko; Urabe, Hisako

2005-01-27

The dynamics of crystal water molecules of guanosine dihydrate are investigated in detail by molecular dynamics (MD) simulation. A 2 ns simulation is performed using a periodic boundary box composed of 4 x 5 x 8 crystallographic unit cells and using the particle-mesh Ewald method for calculation of electrostatic energy. The simulated average atomic positions and atomic displacement parameters are remarkably coincident with the experimental values determined by X-ray analysis, confirming the high accuracy of this simulation. The dynamics of crystal water are analyzed in terms of atomic displacement parameters, orientation vectors, order parameters, self-correlation functions of the orientation vectors, time profiles of hydrogen-bonding probability, and translocations. The simulation clarifies that the average structure is composed of various stable and transient structures of the molecules. The simulated guanosine crystal forms a layered structure, with four water sites per asymmetric unit, classified as either interlayer water or intralayer water. From a detailed analysis of the translocations of water molecules in the simulation, columns of intralayer water molecules along the c axis appear to represent a pathway for hydration and dehydration by a kind of molecular valve mechanism.

Closing loop base pairs in RNA loop-loop complexes: structural behavior, interaction energy and solvation analysis through molecular dynamics simulations.

PubMed

Golebiowski, Jérôme; Antonczak, Serge; Fernandez-Carmona, Juan; Condom, Roger; Cabrol-Bass, Daniel

2004-12-01

Nanosecond molecular dynamics using the Ewald summation method have been performed to elucidate the structural and energetic role of the closing base pair in loop-loop RNA duplexes neutralized by Mg2+ counterions in aqueous phases. Mismatches GA, CU and Watson-Crick GC base pairs have been considered for closing the loop of an RNA in complementary interaction with HIV-1 TAR. The simulations reveal that the mismatch GA base, mediated by a water molecule, leads to a complex that presents the best compromise between flexibility and energetic contributions. The mismatch CU base pair, in spite of the presence of an inserted water molecule, is too short to achieve a tight interaction at the closing-loop junction and seems to force TAR to reorganize upon binding. An energetic analysis has allowed us to quantify the strength of the interactions of the closing and the loop-loop pairs throughout the simulations. Although the water-mediated GA closing base pair presents an interaction energy similar to that found on fully geometry-optimized structure, the water-mediated CU closing base pair energy interaction reaches less than half the optimal value.

XRayView: a teaching aid for X-ray crystallography.

PubMed

Phillips, G N

1995-10-01

A software package, XRayView, has been developed that uses interactive computer graphics to introduce basic concepts of x-ray diffraction by crystals, including the reciprocal lattice, the Ewald sphere construction, Laue cones, the wavelength dependence of the reciprocal lattice, primitive and centered lattices and systematic extinctions, rotation photography. Laue photography, space group determination and Laue group symmetry, and the alignment of crystals by examination of reciprocal space. XRayView is designed with "user-friendliness" in mind, using pull-down menus to control the program. Many of the experiences of using real x-ray diffraction equipment to examine crystalline diffraction can be simulated. Exercises are available on-line to guide the users through many typical x-ray diffraction experiments.

Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10.

PubMed

Limpanuparb, Taweetham; Milthorpe, Josh; Rendell, Alistair P

2014-10-30

Use of the modern parallel programming language X10 for computing long-range Coulomb and exchange interactions is presented. By using X10, a partitioned global address space language with support for task parallelism and the explicit representation of data locality, the resolution of the Ewald operator can be parallelized in a straightforward manner including use of both intranode and internode parallelism. We evaluate four different schemes for dynamic load balancing of integral calculation using X10's work stealing runtime, and report performance results for long-range HF energy calculation of large molecule/high quality basis running on up to 1024 cores of a high performance cluster machine. Copyright © 2014 Wiley Periodicals, Inc.

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME 20) (20th, Valencia, Spain, July 8-12, 1996). Volume 2.

ERIC Educational Resources Information Center

Puig, Luis, Ed.; Gutierrez, Angel, Ed.

The second volume of this proceedings contains full research articles. Papers include: (1) "Lave and Wenger's social practice theory and teaching and learning school mathematics" (J. Adler); (2) "Being a researcher and being a teacher" (J. Ainley); (3) "Procedural and conceptual aspects of standard algorithms in calculus" (M.B. Ali and D. Tall);…

Proceedings of the Conference of the International Group for the Psychology of Mathematics Education (PME) (24th, Hiroshima, Japan, July 23-27, 2000), Volume 2.

ERIC Educational Resources Information Center

Nakahara, Tadao, Ed.; Koyama, Masataka, Ed.

The second volume of the 24th annual conference of the International Group for the Psychology of Mathematics Education contains full research report papers. Papers include: (1) "What you see is what you get: The influence of visualization on the perception of data structures" (Dan Aharoni); (2) "Exploring the transparency of graphs and graphing"…

Breaking Bad: The Efficacy of Ethics Education in Air Force Officer PME

DTIC Science & Technology

2015-02-12

development may influence ethical decision making, “ cognitions of right and wrong are not enough to explain or predict ethical decision-making behavior.”29...specific theory in this regard but presents several to show the pervasive impact of cognitive processes on ethical behavior and that it is possible to...accession training), and that lessons are commensurate with students’ grade, experience, and cognitive moral development .87 Moreover, each school

Proceedings of the 27th International Group for the Psychology of Mathematics Education Conference Held Jointly with the 25th PME-NA Conference (Honolulu, Hawaii, July 13-18, 2003). Volume 2

ERIC Educational Resources Information Center

Pateman, Neil A., Ed.; Dougherty, Barbara J., Ed.; Zilliox, Joseph T., Ed.

2003-01-01

This volume of the 27th International Group for the Psychology of Mathematics Education Conference presents the following research reports: (1) Text Talk, Body Talk, Table Talk: A Design of Ratio and Proportion as Classroom Parallel Events (Dor Abrahamson); (2) Generalizing the Context and Generalising the Calculation (Janet Ainley); (3) Interview…

Proceedings of the 27th International Group for the Psychology of Mathematics Education Conference Held Jointly with the 25th PME-NA Conference (Honolulu, Hawaii, July 13-18, 2003). Volume 3

ERIC Educational Resources Information Center

Pateman, Neil A., Ed; Dougherty, Barbara J., Ed.; Zilliox, Joseph T., Ed.

2003-01-01

This volume of the 27th International Group for the Psychology of Mathematics Education Conference includes the following research reports: (1) The Affective Views of Primary School Children (Peter Grootenboer); (2) Theoretical Model of Analysis of Rate Problems in Algebra (Jose Guzman, Nadine Bednarz and Fernando Hitt); (3) Locating Fractions on…

The Counterproductive Sea of Sameness in PME

DTIC Science & Technology

2014-01-01

RESPONSIBLE PERSON a. REPORT unclassified b. ABSTRACT unclassified c. THIS PAGE unclassified Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std Z39-18...range between 7.3 and 15 percent, decreasing at senior Service schools where fewer women meet the rank qualifications .7 At the U.S. Army War...great librarians .” The student noted too that although a large number of class-wide lectures had already occurred, only two women were among the

Catalytic hydroboration by an imido-hydrido complex of Mo(IV).

PubMed

Khalimon, Andrey Y; Farha, Philip; Kuzmina, Lyudmila G; Nikonov, Georgii I

2012-01-11

The imido-hydrido complex (ArN)Mo(H)(Cl)(PMe(3))(3) catalyses a variety of hydroboration reactions, including the first example of catalytic addition of HBCat to nitriles to form the bis(borylated) amines RCH(2)N(BCat)(2). The latter species easily undergoes chemoselective coupling with aldehydes R'C(O)H to yield imines RCH(2)N=C(H)R'. This journal is © The Royal Society of Chemistry 2012

Proceedings of the 27th International Group for the Psychology of Mathematics Education Conference Held Jointly with the 25th PME-NA Conference (Honolulu, Hawaii, July 13-18, 2003). Volume 1

ERIC Educational Resources Information Center

Pateman, Neil A., Ed; Dougherty, Barbara J., Ed.; Zilliox, Joseph T., Ed.

2003-01-01

This volume of the 27th International Group for the Psychology of Mathematics Education Conference presents papers from: plenary panels; research forums; working sessions; discussion groups; short oral communications; and poster sessions from the meeting. Plenary lectures included: (1) Studying and Capturing the Complexity of Practice: The Case of…

Proceedings of the Annual Meeting of the North American Chapter of the International Group for the Psychology of Mathematics Education (Snowbird, Utah, October 18-21, 2001). Volume 1 [and] Volume 2.

ERIC Educational Resources Information Center

Speiser, Robert, Ed.; Maher, Carolyn A., Ed.; Walter, Charles N., Ed.

This book contains volume 1 of the proceedings of the 23rd annual meeting of the International Group for the Psychology of Mathematics Education (PME) held October, 2001 in Snowbird, Utah. Papers include: (1) "Opening the Dimensions of Mathematical Capability: The Development of Knowledge, Practice and Identity in Mathematics Classrooms"…

Professional Military Education for the 21st Century Warrior

DTIC Science & Technology

1998-01-16

vii BACKGROUND AND OBJECTIVES ........................................................... xi OVERALL SCHEDULE ............... I...we go from here? xiv PME for the 21st Century Warrior A Conference Sponsored By Overall Schedule UU IS0 a) 0) 0)0 =~ o-- Cd 0) t _ m F4 0 Q, W) M- -S...the case, I wonder why we scheduled the conference this week (it rained .95 inches during the first 36 hours of the conference). Maybe technology is

Wet deposition of mercury in Qingdao, a coastal urban city in China: Concentrations, fluxes, and influencing factors

NASA Astrophysics Data System (ADS)

Chen, Lufeng; Li, Yanbin; Liu, Chang; Guo, Lina; Wang, Xiulin

2018-02-01

Mercury (Hg) is a global pollutant of public concern because of its high toxicity and capability for worldwide distribution via long-range atmospheric transportation. Wet atmospheric deposition is an important source of Hg in both terrestrial and aquatic environments. Concentrations of various Hg species in precipitation were monitored from March 2016 to February 2017 in a coastal urban area of Qingdao, and their wet deposition fluxes were estimated. The results showed that the volume-weighted mean (VWM) concentrations of total mercury (THg), reactive mercury (RHg), dissolved THg (DTHg), particulate THg (PTHg), total methylmercury (TMeHg), and dissolved and particulate MeHg (DMeHg and PMeHg) in Qingdao's precipitation were 13.6, 1.5, 5.4, 8.2, 0.38, 0.15, and 0.22 ng L-1, respectively, and their annual deposition fluxes were estimated to be 5703.0 (THg), 666.6 (RHg), 2304.0 (DTHg), 3470.4 (PTHg), 161.6 (TMeHg), 64.0 (DMeHg), and 95.7 (PMeHg) ng m-2 y-1, respectively. A relatively high proportion of MeHg in THg was observed in precipitation (3.0 ± 2.6%) possibly due to higher methylation and contributions from an oceanic source to MeHg in the precipitation. Obvious seasonal variations in Hg concentrations and deposition fluxes were observed in the precipitation in Qingdao. Correlation analyses and multiple regression analyses showed that SO2, pH, and NO3- were the controlling factors for THg in precipitation, whereas the MeHg concentration was primarily controlled by the SO2, WS, Cl-, and THg concentrations. PM2.5 and Cl- were the major controlling factors for PMeHg/TMeHg, whereas the TMeHg/THg ratio was mainly influenced by Cl-. The THg and MeHg fluxes were primarily controlled by precipitation, whereas Cl- was also an important factor for the MeHg wet deposition flux. The results of a 72-h backward trajectory analysis in the study region with the Hybrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT) model indicated that Hg deposition in Qingdao mainly originated from four major sources, i.e., the local area, northwestern China, southeastern China and an oceanic source. This oceanic source is an important source of Hg (especially MeHg) in the precipitation in Qingdao.

Thunderstorm distribution and frequency in Saudi Arabia

NASA Astrophysics Data System (ADS)

Shwehdi, M. H.

2005-09-01

A new average annual thunder day map for Saudi Arabia is presented. Based on this map, the distribution of thunderstorms over Saudi Arabia is analysed in terms of the factors related to the lightning performance of transmission lines such as thunderstorm days per year (Td/yr). Lightning activity continues for the present to be represented by thunderstorm frequency, which is routinely recorded at meteorological observation sites. Thunderstorm occurrence at a particular location is usually expressed as the number of days in a calendar year when thunder was heard, averaged over several years. This paper examines thunderstorm days in different areas of Saudi Arabia and specifically those areas where lightning strikes are more frequent; for this purpose, the software ArcGIS is used to produce contour maps which demonstrate areas of concern in Saudi Arabia in the period 1985-2003. Establishing the annual and seasonal Td/yr for Saudi Arabia enables transmission and distribution line engineers to calculate and better design a lightning protection system. Maps of thunder days/year (Td/yr) were constructed on the basis of the database records available on lightning incidence in Saudi Arabia at the Presidency of Meteorology and Environment (PME) (http://www.pme.gov.sa/). Annual thunderstorms are most frequent over the southwestern parts of the country, and generally decrease towards the west and east. Due to its low latitude and less temporal change, the west coast of the Red Sea recorded the lowest Td/yr. A secondary maximum Td/yr is apparent in the southeast to central part of the country. Thunderstorm frequency does not, in general, appear to vary in any consistent way with rainfall. There appears to be no evidence of any widespread temporal trend in thunderstorm frequency. The southern region in general, and especially the cities of Abha, Taif and Al-Baha, has shown greater numbers of thunderstorm days all year round. Similarly, this variation did show higher frequency throughout the year. The development of lightning incidence and the counting of Td/yr, as well as the establishment of annual and seasonal lightning maps of Saudi Arabia, are initiating a new era of producing and archiving thunderstorm maps and data records which serve the PME, the utilities, industry and the public.

In Vitro Studies of Pharmacodynamic Properties of Vancomycin against Staphylococcus aureus and Staphylococcus epidermidis

PubMed Central

Löwdin, E.; Odenholt, I.; Cars, O.

1998-01-01

The bactericidal activities of vancomycin against two reference strains and two clinical isolates of Staphylococcus aureus and Staphylococcus epidermidis were studied with five different concentrations ranging from 2× to 64× the MIC. The decrease in the numbers of CFU at 24 h was at least 3 log10 CFU/ml for all strains. No concentration-dependent killing was observed. The postantibiotic effect (PAE) was determined by obtaining viable counts for two of the reference strains, and the viable counts varied markedly: 1.2 h for S. aureus and 6.0 h for S. epidermidis. The determinations of the PAE, the postantibiotic sub-MIC effect (PA SME), and the sub-MIC effect (SME) for all strains were done with BioScreen C, a computerized incubator for bacteria. The PA SMEs were longer than the SMEs for all strains tested. A newly developed in vitro kinetic model was used to expose the bacteria to continuously decreasing concentrations of vancomycin. A filter prevented the loss of bacteria during the experiments. One reference strain each of S. aureus and S. epidermidis and two clinical isolates of S. aureus were exposed to an initial concentration of 10× the MIC of vancomycin with two different half-lives (t1/2s): 1 or 5 h. The post-MIC effect (PME) was calculated as the difference in time for the bacteria to grow 1 log10 CFU/ml from the numbers of CFU obtained at the time when the MIC was reached and the corresponding time for an unexposed control culture. The difference in PME between the strains was not as pronounced as that for the PAE. Furthermore, the PME was shorter when a t1/2 of 5 h (approximate terminal t1/2 in humans) was used. The PMEs at t1/2s of 1 and 5 h were 6.5 and 3.6 h, respectively, for S. aureus. The corresponding figures for S. epidermidis were 10.3 and less than 6 h. The shorter PMEs achieved with a t1/2 of 5 h and the lack of concentration-dependent killing indicate that the time above the MIC is the parameter most important for the efficacy of vancomycin. PMID:9756787

Proceedings of the Annual Meeting of the North American Chapter of the International Group for the Psychology of Mathematics Education (19th, Bloomington-Normal, IL, October 18-21, 1997). Volume 2.

ERIC Educational Resources Information Center

Dossey, John A., Ed.; Swafford, Jane O., Ed.; Parmantie, Marilyn, Ed.; Dossey, Anne E., Ed.

The conference proceedings volume for PME-NA-XIX contains a total of 72 reports: 34 research reports; 20 short oral reports; 11 poster session reports; and 7 discussion group reports. Only the research reports are full reports; the others are generally one-page abstracts. The full reports include: (1) "Equity, Teaching Practices, and Reform:…

Proceedings of the Annual Meeting of the North American Chapter of the International Group for the Psychology of Mathematics Education (11th, New Brunswick, New Jersey, September 20-23, 1989), Volume 1: Research Reports.

ERIC Educational Resources Information Center

Maher, Carolyn A., Ed.; Goldin, Gerald A., Ed.; Davis, Robert B., Ed.

This conference proceedings from annual conference of the North American Chapter of the International Group for the Psychology of Mathematics Education (PME-NA) contains the following research papers: "The Interactive Nature of Cognition and Affect in the Learning of Mathematics: Two Case Studies" (T.J. Bassarear); "The Value of Concept Forming in…

Developing a HER3 Vaccine to Prevent Resistance to Endocrine Therapy

DTIC Science & Technology

2013-10-01

linearized using digestion with Pme I, recombined into linearized (E1-,E2b-,E3-) serotype 5 pAd construct in BJ 5183 bacterial recombination-based system...activity Clinical activity was assessed according to Response Evalu- ation Criteria in Solid Tumors ( RECIST 1.0 criteria [22]) using computed tomography...tumors: revised RECIST guideline (version 1.1). Eur J Cancer 45:228–247 23. CTEP Cancer Therapy Evaluation Program. CTCAE and CTC Website (2010) http

Military Education: DOD Needs To Develop Performance Goals and Metrics for Advanced Distributed Learning in Professional Military Education. Report to the Ranking Minority Member Committee on Armed Services, House of Representatives. GAO-04-873

ERIC Educational Resources Information Center

US Government Accountability Office, 2004

2004-01-01

As part of its transformation to prepare the armed forces to meet current and future challenges, the Department of Defense (DOD) is expanding its use of advanced distributed learning (ADL) techniques in senior- and intermediate-level officer professional military education (PME).To determine whether DOD uses a systematic process for evaluating the…

Proceedings of the Annual Meeting [of the] North American Chapter of the International Group for the Psychology of Mathematics Education (24th, Athens, Georgia, October 26-29, 2002). Volumes 1-4.

ERIC Educational Resources Information Center

Mewborn, Denise S., Ed.; Sztajn, Paola, Ed.; White, Dorothy Y., Ed.; Wiegel, Heide G., Ed.; Bryant, Robyn L., Ed.; Nooney, Kevin, Ed.

The proceedings of the 24th annual meeting of the Psychology of Mathematics Education North American Chapter (PME-NA) contains research reports, plenaries, and poster presentations. Papers include: (1) "What Do We Believe about Teacher Learning and How Can We Learn With and From Our Beliefs?" (Deborah Loewenberg Ball); (2) "Toward Evidence for…

Proceedings of the Annual Meeting of the North American Chapter of the International Group for the Psychology of Mathematics Education (19th, Bloomington-Normal, IL, October 18-21, 1997). Volume 1.

ERIC Educational Resources Information Center

Dossey, John A., Ed.; Swafford, Jane O., Ed.; Parmantie, Marilyn, Ed.; Dossey, Anne E., Ed.

This conference proceedings volume for PME-NA-XIX contains a total of 87 reports: one plenary session report; 39 research reports; 20 short oral reports; 25 poster session reports; and two discussion group reports. Only the plenary and research reports are full reports; the others are generally one-page abstracts. The full reports include: (1)…

Defense Resource Management Study. Case Studies of Logistics Support Alternatives

DTIC Science & Technology

1979-02-01

repair turnaround for all work centers on the carrier was almost 10 days (excluding components in AWP status), and the percent- age of man-hours...division offices, etc.). Some of the other func- tions of the permanent party are concerned with the maintenance of AGE . PME. NDT, and VAST. 17 I 4 18...typically used in initial-provisioning stock- age requirements models. This kind of discrepancy would obviously cause stock short- ages . Those shortages are

Heroes for a Wicked World: Enders Game as a Case for Fiction in PME

DTIC Science & Technology

2015-06-10

Sengers, “Narrative Intelligence,” 3. 84. Blair, D. and Meyer, T. “Tools for an Interactive Virtual Cinema .” Creating Personalities for Synthetic Actors...Conflict . . . in Space. Historian Max Hastings writes, “It was the Japanese people’s ill-fortune that it became feasible to bomb them just when American...2012). Blair, D. and Meyer, T. “Tools for an Interactive Virtual Cinema .” Creating Personalities for Synthetic Actors: Towards Autonomous Personality

Proceedings of the Annual Meeting of the North American Chapter of the International Group for the Psychology of Mathematics Education (11th, New Brunswick, New Jersey, September 20-23, 1989), Volume 2: Plenary Lectures and Symposia.

ERIC Educational Resources Information Center

Maher, Carolyn A., Ed.; Goldin, Gerald A., Ed.; Davis, Robert B., Ed.

This document reports on the 11th annual conference of the North American Chapter of the International Group for the Psychology of Mathematics Education (PME-NA). Plenary and response lectures and speakers include: "The Description and Analysis of Mathematical Processes" (Nicolas Herscovics); "To Know Mathematics is to Go Beyond Thinking That…

Delayed post-harvest ripening-associated changes in Manilkara zapota L. var. Kalipatti with composite edible coating.

PubMed

Vishwasrao, Chandrahas; Ananthanarayan, Laxmi

2017-01-01

There has been limited research on extending the shelf-life of sapota (Manilkara zapota L. var. Kalipatti) fruit. An edible coating made up of methyl cellulose (MC) and palm oil (PO) was applied to study the extension in shelf-life. Changes in physical and chemical properties of fruit were studied along with peroxidase (POD), polyphenol oxidase (PPO) and pectin methylesterase (PME) activities during post-harvest ripening of sapota. The fruits coated with 15 g L -1 MC and 11.25 g L -1 PO showed significant (P < 0.05) delay in physiological weight loss, decrease in fruit firmness losses as well as slower fruit darkening. The coating on the fruits resulted in better retention of ascorbic acid, delayed the loss of total phenolic content, and delayed the increase in total soluble solids and total reducing sugars as compared to control fruits. The coating either delayed or reduced the enzyme activities of POD, PPO and PME of the fruit. The results suggest that edible coating made up of MC-PO has potential to maintain the quality of sapota fruit. The edible coating extended the shelf-life of sapota fruit by 3 days preserving fruit quality up to 7 days at 24 ± 1 °C and 65 ± 5 %RH. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

Quality-related enzymes in plant-based products: effects of novel food-processing technologies part 3: ultrasonic processing.

PubMed

Terefe, Netsanet Shiferaw; Buckow, Roman; Versteeg, Cornelis

2015-01-01

High-power ultrasound is a versatile technology which can potentially be used in many food processing applications including food preservation. This is part 2 of a series of review articles dealing with the effectiveness of nonthermal food processing technologies in food preservation focusing on their effect on enzymes. Typically, ultrasound treatment alone does not efficiently cause microbial or enzyme inactivation sufficient for food preservation. However, combined with mild heat with or without elevated pressure (P ≤ 500 kPa), ultrasound can effectively inactivate enzymes and microorganisms. Synergistic effects between ultrasound and mild heat have been reported for the inactivation of both enzymes and microorganisms. The application of ultrasound has been shown to enhance the rate of inactivation of quality degrading enzymes including pectin methylesterase (PME), polygalacturonase (PG), peroxidase (POD), polyphenol oxidase (PPO), and lipoxygenase (LOX) at mild temperature by up to 400 times. Moreover, ultrasound enables the inactivation of relatively heat-resistant enzymes such as tomato PG1 and thermostable orange PME at mild temperature conditions. The extent to which ultrasound enhances the inactivation rate depends on the type of enzyme, the medium in which the enzyme is suspended, and the processing condition including frequency, ultrasonic intensity, temperature, and pressure. The physical and chemical effects of cavitation are considered to be responsible for the ultrasound-induced inactivation of enzymes, although the dominant mechanism depends on the structure of the enzyme.

Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion Mechanism

PubMed Central

2014-01-01

We have prepared and structurally characterized a new class of Fe(II) PNP pincer hydride complexes [Fe(PNP-iPr)(H)(CO)(L)]n (L = Br–, CH3CN, pyridine, PMe3, SCN–, CO, BH4–; n = 0, +1) based on the 2,6-diaminopyridine scaffold where the PiPr2 moieties of the PNP ligand are connected to the pyridine ring via NH and/or NMe spacers. Complexes [Fe(PNP-iPr)(H)(CO)(L)]n with labile ligands (L = Br–, CH3CN, BH4–) and NH spacers are efficient catalysts for the hydrogenation of both ketones and aldehydes to alcohols under mild conditions, while those containing inert ligands (L = pyridine, PMe3, SCN–, CO) are catalytically inactive. Interestingly, complex [Fe(PNPMe-iPr)(H)(CO)(Br)], featuring NMe spacers, is an efficient catalyst for the chemoselective hydrogenation of aldehydes. The first type of complexes involves deprotonation of the PNP ligand as well as heterolytic dihydrogen cleavage via metal-alkoxide cooperation, but no reversible aromatization/deprotonation of the PNP ligand. In the case of the N-methylated complex the mechanism remains unclear, but obviously does not allow bifunctional activation of dihydrogen. The experimental results complemented by DFT calculations strongly support an insertion of the C=O bond of the carbonyl compound into the Fe–H bond. PMID:27642211

Phosphonium carbosilane dendrimers - interaction with a simple biological membrane model.

PubMed

Wrobel, Dominika; Kubikova, Radka; Müllerová, Monika; Strašák, Tomas; RůŽička, Květoslav; Fulem, Michal; Maly, Jan

2018-05-30

The influence of three generations of five different phosphonium carbosilane dendrimers and one ammonium carbosilane dendrimer as a reference (PMe3, PBu3, P(Et2)2(CH2)3OH, PPh3, P(MeOPh)3 and NMe3, peripheral functional groups) on dimyristoylphosphatidylcholine (DMPC) or a lipid mixture dimyristoylphosphatidylcholine/dimyristoylphosphatidylglycerol (DMPC/DMPG) of liposomes was studied by fluorescence polarization measurements and differential scanning calorimetry. All types of dendrimers interacted with neutral as well as negatively charged liposomes, but the strength and observed influence were different. Concentration, type of peripheral functional group modification and dendrimer generation were the main factors influencing the interaction. Generally, weak interactions as well as destabilization of the lipid membranes at low concentrations, regardless of liposome type, were observed in the case of DmPMe3, DmNMe3, DmPBu3 and DmP(Et2)2(CH2)3OH. Dendrimers with PPh3 and P(MeOPh)3 peripheral functional groups interacted much more strongly and increased the rigidity of liposomes. Electrostatic interactions, the hydrophobicity of substituents and charge shielding on the peripheral phosphonium group are important factors in the interaction. We suggest that, among the other types of dendrimers, the dendrimer with the P(MeOPh)3 peripheral functional group is a highly promising candidate for the design of a drug delivery system due to its positive charge, efficient interaction with lipidic membranes and low cytotoxicity.

Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

PubMed

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

Application of Four-Point Newton-EGSOR iteration for the numerical solution of 2D Porous Medium Equations

NASA Astrophysics Data System (ADS)

Chew, J. V. L.; Sulaiman, J.

2017-09-01

Partial differential equations that are used in describing the nonlinear heat and mass transfer phenomena are difficult to be solved. For the case where the exact solution is difficult to be obtained, it is necessary to use a numerical procedure such as the finite difference method to solve a particular partial differential equation. In term of numerical procedure, a particular method can be considered as an efficient method if the method can give an approximate solution within the specified error with the least computational complexity. Throughout this paper, the two-dimensional Porous Medium Equation (2D PME) is discretized by using the implicit finite difference scheme to construct the corresponding approximation equation. Then this approximation equation yields a large-sized and sparse nonlinear system. By using the Newton method to linearize the nonlinear system, this paper deals with the application of the Four-Point Newton-EGSOR (4NEGSOR) iterative method for solving the 2D PMEs. In addition to that, the efficiency of the 4NEGSOR iterative method is studied by solving three examples of the problems. Based on the comparative analysis, the Newton-Gauss-Seidel (NGS) and the Newton-SOR (NSOR) iterative methods are also considered. The numerical findings show that the 4NEGSOR method is superior to the NGS and the NSOR methods in terms of the number of iterations to get the converged solutions, the time of computation and the maximum absolute errors produced by the methods.

Cyber ACTS/SAASS: A Second Year of Command and Staff College for the Future Leaders of Our Cyber Forces

DTIC Science & Technology

2009-01-01

objectives. The Air Force is struggling to determine the best way of developing offensive and defensive capabilities for cyber warfare . Our warfighting...education (IDE) cyber warfare program at the Air Force Institute of Technology (AFIT), located at Wright-Patterson AFB, Ohio. I propose that the Air...Force create a two-year professional military education (PME) path consisting of ACSC followed by AFIT’s cyber warfare program, paralleling the current path of ACSC followed by SAASS.

LEADERSHIP AND POWER: ARE WE ADEQUATELY EDUCATING ABOUT THESE TOPICS IN AIR FORCE PME

DTIC Science & Technology

2016-02-16

Ibid., 197. 9 Stanley Milgram, “Behavior Study of Obedience,” Journal of Abnormal Psychology 67, no 4 (1963): 372. 10 Ibid., 373-374. 11 Ibid...Stanley. "Behavior Study of Obedience ." Journal of Abnormal Psychology , 1963: 371-378. Miller, Jake. “Air Force General Relieved of Command After...level, served on the Air Combat Command Staff, as well as integrated with the Army at every echelon from battalion to corps. He is a Master Air Battle

Proceedings of the Annual Meeting of the North American Chapter of the International Group for the Psychology of Mathematics Education (16th, Baton Rouge, Louisiana, November 5-8, 1994). Volume 2: Research Papers, Oral Reports, and Posters (Continued).

ERIC Educational Resources Information Center

Kirshner, David, Ed.

This PME-NA proceedings volume contains the full text of 41 research papers. In addition, brief usually one-page reports, are provided for 11 oral presentations and 13 poster sessions. The full research reports are as follows: "Cognitive Analysis of Chinese Students' Mathematical Problem Solving" (J. Cai and E. A. Silver); (2)…