NPK in treated wastewater irrigation: Regional scale indices to minimize environmental pollution and optimize crop nutritional supply.

Treated wastewater (TWW) is increasingly used for agricultural irrigation, and often contains higher concentrations of the major plant nutrients N, P, and K than freshwater, reducing the need for agricultural fertilization. However, excessive inputs of nutrients to cropping systems can be harmful to crops and the environment. The present study developed and employed six novel indices to assess the sustainability of TWW-irrigation and spatio-temporal trends in NPK loads to TWW-irrigated fields. Three indices relate to regional analysis of TWW-irrigation sustainability: the 'Environmental sustainability' index measures the TWW compliance with environmental irrigation standards; a 'Nutritional sustainability' index assesses whether the TWW satisfy crop fertilization requirements; a 'Basin nutrient surplus' index measures deviations of N or P loads to river basins from allowed levels. Three additional indices assess the environmental impact, potential loss of nutrients and fit of a given TWW for fertilization recommendations. We employed these indices to analyze a decade-long high spatio-temporal resolution data of TWW quality from Israel on a basin scale, for six TWW-irrigated plantation crops. The results reveal that in high-sensitivity hydrological areas, TWW is generally above the environmental standard for N and P; the TWW with lowest nutrient content is irrigated in low-sensitivity areas, leading to a reduced potential for utilization of nutrients in TWW. While the N irrigation standard (25 mg L-1) does not exceed the nutritional requirements of most analyzed crops, the P standard (5 mg L-1) results in excess fertilization for all analyzed crops. Therefore, environmental and nutritional sustainability of TWW-irrigation can be increased by diverting high-quality TWW to high-sensitivity areas and vice versa. Furthermore, development of local environmental standards will allow maximizing TWW NPK utilization in low-sensitivity areas, increasing nutritional sustainability. The indices presented in this study provide a tool to help maximize the nutritional benefits of TWW while minimizing its environmental impact.

Reducing salinity of treated waste water with large scale desalination.

Agriculture, the largest global water consumer, accounts for ~70% of freshwater use thereby considerably influencing water availability. The use of treated wastewater [TWW] for agricultural irrigation has been suggested as a possible solution to help mitigate water scarcity without disrupting food production. However, despite the benefits of TWW irrigation, it is often characterized by high salinity that can reduce crop performance and damage soil structure. In Israel, over 50% of the water used for irrigation is TWW, and a third of the produced TWW undergoes soil aquifer treatment [SAT], i.e., infiltration and percolation to groundwater through the soil before utilization for irrigation. In parallel, seawater desalination provides about 80% of the urban and industrial sector water use. These developments in Israel's water economy during the last three decades, accompanied by extensive governmental monitoring, enabled us to harness high-resolution nation-wide datasets to study the effects of the large-scale introduction of desalination and SAT on TWW quality and salinity in particular. The analyses revealed that large-scale desalination considerably reduced the salinity of TWW to levels similar to freshwater (up to 70% and 60% for Cl and Na, respectively). However, sodium absorption ratio remained unchanged due to the concurrent reductions of Na, Ca and Mg. Mg was reduced to levels that can potentially harm both crops and human health, while B concentrations increased to levels of possible toxicity to crops, suggesting the need for stringent requirements in the post-treatment process. Salinity of groundwater was increased by SAT in the long-term, but was reduced after the introduction of desalination. The results, encompassing almost three decades of water monitoring, suggest that high-quality TWW with a significant portion of desalinated base-water can provide groundwater salinity remediation services.

Virtual water flows and water-footprint of agricultural crop production, import and export: A case study for Israel.

Agriculture is the largest global consumer of freshwater. As the volume of international trade continues to rise, so does the understanding that trade of water-intensive crops from areas with high precipitation, to arid regions can help mitigate water scarcity, highlighting the importance of crop water accounting. Virtual-Water, or Water-Footprint [WF] of agricultural crops, is a powerful indicator for assessing the extent of water use by plants, contamination of water bodies by agricultural practices and trade between countries, which underlies any international trade of crops. Most available studies of virtual-water flows by import/export of agricultural commodities were based on global databases, which are considered to be of limited accuracy. The present study analyzes the WF of crop production, import, and export on a country level, using Israel as a case study, comparing data from two high-resolution local databases and two global datasets. Results for local datasets demonstrate a WF of ~1200Million Cubic Meters [MCM]/year) for total crop production, ~1000MCM/year for import and ~250MCM/year for export. Fruits and vegetables comprise ~80% of Export WF (~200MCM/year), ~50% of crop production and only ~20% of the imports. Economic Water Productivity [EWP] ($/m3) for fruits and vegetables is 1.5 higher compared to other crops. Moreover, the results based on local and global datasets varied significantly, demonstrating the importance of developing high-resolution local datasets based on local crop coefficients. Performing high resolution WF analysis can help in developing agricultural policies that include support for low WF/high EWP and limit high WF/low EWP crop export, where water availability is limited.

Origin of the structural phase transition in Li7La3Zr2O12.

Garnet-type Li(7)La(3)Zr(2)O(12) is a solid electrolyte material for Li-ion battery applications with a low-conductivity tetragonal and a high-conductivity cubic phase. Using density-functional theory and variable cell shape molecular dynamics simulations, we show that the tetragonal phase stability is dependent on a simultaneous ordering of the Li ions on the Li sublattice and a volume-preserving tetragonal distortion that relieves internal structural strain. Supervalent doping introduces vacancies into the Li sublattice, increasing the overall entropy and reducing the free energy gain from ordering, eventually stabilizing the cubic phase. We show that the critical temperature for cubic phase stability is lowered as Li vacancy concentration (dopant level) is raised and that an activated hop of Li ions from one crystallographic site to another always accompanies the transition. By identifying the relevant mechanism and critical concentrations for achieving the high conductivity phase, this work shows how targeted synthesis could be used to improve electrolytic performance.

Mechanism of DNA substrate recognition by the mammalian DNA repair enzyme, Polynucleotide Kinase.

Mammalian polynucleotide kinase (mPNK) is a critical DNA repair enzyme whose 5'-kinase and 3'-phoshatase activities function with poorly understood but striking specificity to restore 5'-phosphate/3'-hydroxyl termini at sites of DNA damage. Here we integrated site-directed mutagenesis and small-angle X-ray scattering (SAXS) combined with advanced computational approaches to characterize the conformational variability and DNA-binding properties of mPNK. The flexible attachment of the FHA domain to the catalytic segment, elucidated by SAXS, enables the interactions of mPNK with diverse DNA substrates and protein partners required for effective orchestration of DNA end repair. Point mutations surrounding the kinase active site identified two substrate recognition surfaces positioned to contact distinct regions on either side of the phosphorylated 5'-hydroxyl. DNA substrates bind across the kinase active site cleft to position the double-stranded portion upstream of the 5'-hydroxyl on one side, and the 3'-overhang on the opposite side. The bipartite DNA-binding surface of the mPNK kinase domain explains its preference for recessed 5'-termini, structures that would be encountered in the course of DNA strand break repair.

High thermal conductivity of a hydrogenated amorphous silicon film.

We measured the thermal conductivity kappa of an 80 microm thick hydrogenated amorphous silicon film prepared by hot-wire chemical-vapor deposition with the 3omega (80-300 K) and the time-domain thermo-reflectance (300 K) methods. The kappa is higher than any of the previous temperature dependent measurements and shows a strong phonon mean free path dependence. We also applied a Kubo based theory using a tight-binding method on three 1000 atom continuous random network models. The theory gives higher kappa for more ordered models, but not high enough to explain our results, even after extrapolating to lower frequencies with a Boltzmann approach. Our results show that this material is more ordered than any amorphous silicon previously studied.

Establishment of a porcine right ventricular infarction model for cardioprotective actions of xenon and isoflurane.

BACKGROUND: Right ventricular (RV) function is an important determinant of post-operative outcome. Consequences of RV infarction might be limited by pre-conditioning with volatile anesthetic drugs. Therefore, we used a porcine model of RV ischemia and reperfusion (IR) injury to study the influence of isoflurane and xenon on the extent and degree of myocardial injury. METHODS: IR injury was induced by a 90-min ligation of the distal right coronary artery and 120-min reperfusion in thiopental anesthetized pigs. A control group (n=12) was compared with two groups, which received either 0.55 minimum alveolar concentration (MAC) isoflurane (n=10) or xenon (n=12) starting 60 min before ischemia. Myocardial injury was described by three criteria: the infarct size related to area at risk (IS/AAR), the infiltration of neutrophils as determined by myeloperoxidase (MPO) activity, and the plasma levels of tumor necrosis factor alpha (TNFalpha), interleukin 6 (IL-6), myoglobin and troponin-T (TnT). RESULTS: IS/AAR was reduced from 58.3+/-6.2% in the control group to 41.8+/-7.8% after isoflurane and 42.7+/-8.5% after xenon pre-treatment, which equals an absolute reduction of 16.5% [95% confidence interval (CI): 10.9-22.1] and 15.5% (95% CI: 10.1-20.9). The maximum increase of TnT could be observed within the xenon group. Both treatment groups were characterized by lower MPO activity, in the infarct and periinfarct region and lower plasma concentrations of TNFalpha and IL-6. CONCLUSIONS: It could be demonstrated for the first time in a model of RV infarction that the continuous application of isoflurane or xenon before, during and after ischemia reduced the extent (size) and severity (inflammation) of myocardial injury.

Ultrafast carrier dynamics in an InAs/InGaAs quantum dots-in-a-well heterostructure.

Ultrafast differential transmission spectroscopy is used to explore temperature-dependent carrier dynamics in an InAs/InGaAs quantum dots-in-a-well heterostructure. Electron-hole pairs are optically injected into the three dimensional GaAs barriers, after which we monitor carrier relaxation into the two dimensional InGaAs quantum wells and the zero dimensional InAs quantum dots by tuning the probe photon energy. We find that carrier capture and relaxation are dominated by Auger carrier-carrier scattering at low temperatures, with thermal emission playing an increasing role with temperature. Our experiments provide essential insight into carrier relaxation across multiple spatial dimensions.

Polynucleotide kinase as a potential target for enhancing cytotoxicity by ionizing radiation and topoisomerase I inhibitors.

The cytotoxicity of many antineoplastic agents is due to their capacity to damage DNA and there is evidence indicating that DNA repair contributes to the cellular resistance to such agents. DNA strand breaks constitute a significant proportion of the lesions generated by a broad range of genotoxic agents, either directly, or during the course of DNA repair. Strand breaks that are caused by many agents including ionizing radiation, topoisomerase I inhibitors, and DNA repair glycosylases such as NEIL1 and NEIL2, often contain 5'-hydroxyl and/or 3'-phosphate termini. These ends must be converted to 5'-phosphate and 3'-hydroxyl termini in order to allow DNA polymerases and ligases to catalyze repair synthesis and strand rejoining. A key enzyme involved in this end-processing is polynucleotide kinase (PNK), which possesses two enzyme activities, a DNA 5'-kinase activity and a 3'-phosphatase activity. PNK participates in the single-strand break repair pathway and the non-homologous end joining pathway for double-strand break repair. RNAi-mediated down-regulation of PNK renders cells more sensitive to ionizing radiation and camptothecin, a topoisomerase I inhibitor. Structural analysis of PNK revealed the protein is composed of three domains, the kinase domain at the C-terminus, the phosphatase domain in the centre and a forkhead associated (FHA) domain at the N-terminus. The FHA domain plays a critical role in the binding of PNK to other DNA repair proteins. Thus each PNK domain may be a suitable target for small molecule inhibition to effectively reduce resistance to ionizing radiation and topoisomerase I inhibitors.

Surface passivation for tight-binding calculations of covalent solids.

Simulation of a cluster representing a finite portion of a larger covalently bonded system requires the passivation of the cluster surface. We compute the effects of an explicit hybrid orbital passivation (EHOP) on the atomic structure in a model bulk, three-dimensional, narrow gap semiconductor, which is very different from the wide gap, quasi-one-dimensional organic molecules where most passivation schemes have been studied in detail. The EHOP approach is directly applicable to minimal atomic orbital basis methods such as tight-binding. Each broken bond is passivated by a hybrid created from an explicitly expressed linear combination of basis orbitals, chosen to represent the contribution of the missing neighbour, e.g. a sp(3) hybrid for a single bond. The method is tested by computing the forces on atoms near a point defect as a function of cluster geometry. We show that, compared to alternatives such as pseudo-hydrogen passivation, the force on an atom converges to the correct bulk limit more quickly as a function of cluster radius, and that the force is more stable with respect to perturbations in the position of the cluster centre. The EHOP method also obviates the need for parameterizing the interactions between the system atoms and the passivating atoms. The method is useful for cluster calculations of non-periodic defects in large systems and for hybrid schemes that simulate large systems by treating finite regions with a quantum-mechanical model, coupled to an interatomic potential description of the rest of the system.

Multiscale modeling of two-dimensional contacts.

A hybrid simulation method is introduced and used to study two-dimensional single-asperity and multi-asperity contacts both quasistatically and dynamically. The method combines an atomistic treatment of the interfacial region with a finite-element method description of subsurface deformations. The dynamics in the two regions are coupled through displacement boundary conditions applied at the outer edges of an overlap region. The two solutions are followed concurrently but with different time resolution. The method is benchmarked against full atomistic simulations. Accurate results are obtained for contact areas, pressures, and static and dynamic friction forces. The time saving depends on the fraction of the system treated atomistically and is already more than a factor of 20 for the relatively small systems considered here.

A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers.

We report first-principles density-functional calculations for hydroquinone (HQ), indolequinone (IQ), and semiquinone (SQ). These molecules are believed to be the basic building blocks of the eumelanins, a class of biomacromolecules with important biological functions (including photoprotection) and with the potential for certain bioengineering applications. We have used the difference of self-consistent fields method to study the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, Delta(HL). We show that Delta(HL) is similar in IQ and SQ, but approximately twice as large in HQ. This may have important implications for our understanding of the observed broadband optical absorption of the eumelanins. The possibility of using this difference in Delta(HL) to molecularly engineer the electronic properties of eumelanins is discussed. We calculate the infrared and Raman spectra of the three redox forms from first principles. Each of the molecules have significantly different infrared and Raman signatures, and so these spectra could be used in situ to nondestructively identify the monomeric content of macromolecules. It is hoped that this may be a helpful analytical tool in determining the structure of eumelanin macromolecules and hence in helping to determine the structure-property-function relationships that control the behavior of the eumelanins.

Lattice trapping barriers to brittle fracture.

We present a multiscale simulation of a crack in silicon under tensile loading that is consistent with experiment; fracture is brittle with a modest lattice-trapping energy barrier to crack propagation. Our multiscale molecular-dynamics simulation has a tight-binding description of bonding near the crack tip embedded in an empirical-potential (EP) region. Forces on atoms in the tight-binding region are computed using a Green's function method. Comparing our multiscale simulation with EP simulations shows that the EP models severely overestimate lattice trapping, explaining the failure of the Griffith criterion and the dramatic differences in crack morphology. A two-length-scale model for the lattice-trapping energy barrier correctly predicts the critical load for brittle fracture. We argue that lattice trapping plays an important role in the brittle-to-ductile transition.

Production, characterization, and epitope mapping of monoclonal antibodies against human polydeoxyribonucleotide kinase.

Polydeoxyribonucleotide kinase (PNK) is a mammalian DNA repair enzyme that has the capacity to phosphorylate 5' DNA termini and dephosphorylate 3' DNA termini. A series of murine monoclonal antibodies (MAbs) was raised against the full-length recombinant human PNK. Seven of these antibodies were selected and characterized by enzyme immunoassay, Western blot analysis, and their capacity to immunoprecipitate PNK. The epitope location was defined by cyanogen bromide digestion and by using a truncated PNK for Western blot analysis. All of the MAbs recognize a single 60-kDa protein in human cell extracts. PNKs from calf, monkey, and Chinese hamster cell and tissue extracts were also detected by some or all of the MAbs. These antibodies can be successfully used for the cellular, biochemical, and functional analysis of PNK in different mammalian cell lines.

Salinity-induced inhibition of leaf elongation in maize is not mediated by changes in cell wall acidification capacity.

The physiological mechanisms underlying leaf growth inhibition under salt stress are not fully understood. Apoplastic pH is considered to play an important role in cell wall loosening and tissue growth and was demonstrated to be altered by several growth-limiting environmental conditions. In this study we have evaluated the possibility that inhibition of maize (Zea mays) leaf elongation by salinity is mediated by changes in growing cell wall acidification capacity. The kinetics of extended apoplast pH changes by leaf tissue of known expansion rates and extent of growth reduction under stress was investigated (in vivo) and was found similar for non-stressed and salt-stressed tissues at all examined apoplast salinity levels (0.1, 5, 10, or 25 mM NaCl). A similar rate of spontaneous acidification for the salt and control treatments was demonstrated also in in situ experiments. Unlike growing cells that acidified the external medium, mature nongrowing cells caused medium alkalinization. The kinetics of pH changes by mature tissue was also unchanged by salt stress. Fusicoccin, an enhancer of plasmalemma H(+)-ATPase activity level, greatly stimulated elongation growth and acidification rate to a similar extent in the control and salt treatments. That the ability of the growing tissue to acidify the apoplast did not change under same salt stress conditions that induced inhibition of tissue elongation rate suggests that salinity does not inhibit cell growth by impairing the acidification process or reducing the inherent capacity for cell wall acidification.

Amiodarone inhibits cardiac ATP-sensitive potassium channels.

INTRODUCTION: ATP-sensitive K+ channels (K(ATP)) are expressed abundantly in cardiovascular tissues. Blocking this channel in experimental models of ischemia can reduce arrhythmias. We investigated the acute effects of amiodarone on the activity of cardiac sarcolemmal K(ATP) channels and their sensitivity to ATP. METHODS AND RESULTS: Single K(ATP) channel activity was recorded using inside-out patches from rat ventricular myocytes (symmetric 140 mM K+ solutions and a pipette potential of +40 mV). Amiodarone inhibited K(ATP) channel activity in a concentration-dependent manner. After 60 seconds of exposure to amiodarone, the fraction of mean patch current relative to baseline current was 1.0 +/- 0.05 (n = 4), 0.8 +/- 0.07 (n = 4), 0.6 +/- 0.07 (n = 5), and 0.2 +/- 0.05 (n = 7) with 0, 0.1, 1.0, or 10 microM amiodarone, respectively (IC50 = 2.3 microM). ATP sensitivity was greater in the presence of amiodarone (EC50 = 13 +/- 0.2 microM in the presence of 10 microM amiodarone vs 43 +/- 0.1 microM in controls, n = 5; P < 0.05). Kinetic analysis showed that open and short closed intervals (bursting activity) were unchanged by 1 microM amiodarone, whereas interburst closed intervals were prolonged. Amiodarone also inhibited whole cell K(ATP) channel current (activated by 100 microM bimakalim). After a 10-minute application of amiodarone (10 microM), relative current was 0.71 +/- 0.03 vs 0.92 +/- 0.09 in control (P < 0.03). CONCLUSION: Amiodarone rapidly inhibited K(ATP) channel activity by both promoting channel closure and increasing ATP sensitivity. These actions may contribute to the antiarrhythmic properties of amiodarone.

Abscisic acid accumulation maintains maize primary root elongation at low water potentials by restricting ethylene production.

Previous work showed that primary root elongation in maize (Zea mays L.) seedlings at low water potentials (psi(w)) requires the accumulation of abscisic acid (ABA) (R.E. Sharp, Y. Wu, G.S. Voetberg, I.N. Saab, M.E. LeNoble [1994] J Exp Bot 45: 1743-1751). The objective of the present study was to determine whether the inhibition of elongation in ABA-deficient roots is attributable to ethylene. At a psi(w) of -1.6 MPa, inhibition of root elongation in dark-grown seedlings treated with fluridone to impose ABA deficiency was largely prevented with two inhibitors of ethylene synthesis (aminooxyacetic acid and aminoethoxyvinylglycine) and one inhibitor of ethylene action (silver thiosulfate). The fluridone treatment caused an increase in the rate of ethylene evolution from intact seedlings. This effect was completely prevented with aminooxyacetic acid and also when ABA was supplied at a concentration that restored the ABA content of the root elongation zone and the root elongation rate. Consistent results were obtained when ABA deficiency was imposed using the vp5 mutant. Both fluridone-treated and vp5 roots exhibited additional morphological symptoms of excess ethylene. The results demonstrate that an important role of ABA accumulation in the maintenance of root elongation at low psi(w) is to restrict ethylene production.

Novel ways to prevent proteolysis - prophytepsin and proplasmepsin II.

The recently determined crystal structures of two aspartic proteinase zymogens, prophytepsin from barley and proplasmepsin II from the malarial parasite Plasmodium falciparum, have provided new insights into zymogen inactivation. Prophytepsin shows a variation of the mechanism of inhibition used by the well-known gastric aspartic proteinase zymogens, whereas proplasmepsin II uses a completely new mode of inactivation.

Structural aspects of activation pathways of aspartic protease zymogens and viral 3C protease precursors.

The three-dimensional structures of the inactive protein precursors (zymogens) of the serine, cysteine, aspartic, and metalloprotease classes of proteolytic enzymes are known. Comparisons of these structures with those of the mature, active proteases reveal that, in general, the preformed, active conformations of the residues involved in catalysis are rendered sterically inaccessible to substrates by the residues of the zymogens' N-terminal extensions or prosegments. The prosegments interact in nonsubstrate-like fashions with the residues of the active sites in most of the cases. The gastric aspartic proteases have a well-characterized zymogen conversion pathway. Structures of human progastricsin, the inactive intermediate 2, and active human pepsin are known and have been used to define the conversion pathway. The structure of the zymogen precursor of plasmepsin II, the malarial aspartic protease, shows a new twist on the mode of inactivation used by the gastric zymogens. The prosegment of proplasmepsin disrupts the active conformation of the two catalytic aspartic acid residues by inducing a major reorientation of the two domains of the mature protease. The picornaviral 2A and 3C proteases have a chymotrypsin-like tertiary structure but with a cysteine nucleophile. These enzymes cleave themselves from the viral polyprotein in cis (intramolecular cleavage) and carry out trans cleavages of other scissile peptides important for the virus life cycle. Although the structure of the precursor viral polyprotein is unknown, it probably resembles the organization of the proenzymes of the bacterial serine proteases, subtilisin, and alpha-lytic protease. Cleavage of the prosegment is known to occur in cis for these precursor molecules.