Metal organoclays with compacted structure for truly physical capture of hydrogen

International Nuclear Information System (INIS)

Tahir, M. Nazir; Sennour, Radia; Arus, Vasilica Alisa; Sallam, Lamyaa M.; Roy, René; Azzouz, Abdelkrim

2017-01-01

Highlights: • Functionalization of thio-dendrons onto montmorillonite clay. • Incorporation and stabilization of PdNP in to the functionalized clays. • Role of −S:Pd and −O:Pd interactions in NP dispersion and stabilization. • Applications of PdNP incorporated modified clays for physical adsorption of H_2. - Abstract: Truly reversible capture of hydrogen was achieved at ambient conditions on Pd-loaded organo-montmorillonites obtained by photo-addition of different thiols on propargylated-TRIS cations already grafted on the clay surface. TEM insights showed that more than 90% of Pd"0 incorporated occur as 0.3–0.5 nm subnanoparticles (PdSNPs). XPS and NMR analyses revealed simultaneous strong S:Pd"0 and O:Pd"0 interactions that ”cement” the organic moiety around PdSNPs. The significant decrease in porosity suggests a compacted structure that impedes not only metal aggregation, but also hydrogen diffusion in the metal bulk. Thus, hydrogen appears to adsorb mainly via physical condensation around PdSNPs. These thiol-clay matrices showed hydrogen surface affinity factors of up to 0.51 mmol m"−"2 at ambient temperature and pressure. This is higher than those reported for much more sophisticated materials. DSC measurements showed very low desorption heat between 20 and 80 °C. Hydrogen release was achieved merely under vacuum or slight heating starting from 40 °C and was almost completed up to 85 °C. This provides a proof of concept of truly reversible capture of hydrogen for concentration and/or storage purposes. Such a performance has never been achieved at ambient temperature and pressure. These findings open new prospects to develop low-cost materials for reversible hydrogen storage without energy and safety constraints.

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism.

Science.gov (United States)

Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F Matthias

2016-06-01

We have analyzed the structure and bonding of gas-phase Cl-X and [HCl-X](+) complexes for X(+)= H(+), CH3 (+), Li(+), and Na(+), using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl(-) and HCl for the various cations. The Cl-X bond becomes longer and weaker along X(+) = H(+), CH3 (+), Li(+), and Na(+). Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in the absence of solvent) alkali metal cation affinities (AMCA) and how this compares with and differs from those of the proton affinity (PA) and methyl cation affinity (MCA). Our analyses are based on Kohn-Sham molecular orbital (KS-MO) theory in combination with a quantitative energy decomposition analysis (EDA) that pinpoints the importance of the different features in the bonding mechanism. Orbital overlap appears to play an important role in determining the trend in cation affinities.

Polysulfide intercalated layered double hydroxides for metal capture applications

Energy Technology Data Exchange (ETDEWEB)

Kanatzidis, Mercouri G.; Ma, Shulan

2017-04-04

Polysulfide intercalated layered double hydroxides and methods for their use in vapor and liquid-phase metal capture applications are provided. The layered double hydroxides comprise a plurality of positively charged host layers of mixed metal hydroxides separated by interlayer spaces. Polysulfide anions are intercalated in the interlayer spaces.

Metal-loaded SBA-16-like silica – Correlation between basicity and affinity towards hydrogen

International Nuclear Information System (INIS)

Ouargli-Saker, R.; Bouazizi, N.; Boukoussa, B.; Barrimo, Diana; Paola-Nunes-Beltrao, Ana; Azzouz, A.

2017-01-01

Highlights: • Metal dispersion in longitudinal channels confers adsorption properties to SBA-16. • Both Fe"0-NPs and Cu"0-NPs seem to be responsible of this effect. • Effect of the repetitive adsorption-desorption cycles on CO_2 and water sorption. • Hydrogen storage on the functionalized materials. - Abstract: Nanoparticles of Cu"o (CuNPs) and Fe"o (FeNPs) were dispersed in SBA-16-like silica, resulting metal-loaded materials (Cu-SBA-16 and Fe-SBA-16) with improved affinity towards hydrogen. Electron microscopy and X-ray diffraction showed that MNP dispersion occurs mainly inside SBA-16 channels. MNP incorporation was found to confer affinity to the silica surface, since higher CO_2 retention capacity (CRC) was registered Cu/SBA-16 and Fe/SBA-16. This was accompanied by a significant improvement of the affinity towards hydrogen, as supported by hydrogen adsorption tests. This was explained in terms of strong hydrogen interaction with MNP and lattice oxygen atoms. The results reported herein open new prospects for SBA-16 as potential adsorbents for hydrogen storage.

Metal-loaded SBA-16-like silica – Correlation between basicity and affinity towards hydrogen

Energy Technology Data Exchange (ETDEWEB)

Ouargli-Saker, R. [Department of Materials Engineering, University of Science and Technology, El M’naouer, BP 1505, Oran (Algeria); Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Bouazizi, N. [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Unité de recherche, Electrochimie, Matériaux et Environnement, Faculté des Sciences de Gabès, Université de Gabès, Cité Erriadh, 6072 Gabès (Tunisia); Boukoussa, B. [Department of Materials Engineering, University of Science and Technology, El M’naouer, BP 1505, Oran (Algeria); Lqamb, Laboratório de Química Analítica Ambiental, Faculdade de Química, Pontifícia Universidade Católica do Rio Grande do Sul (Brazil); Barrimo, Diana [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Paola-Nunes-Beltrao, Ana [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Laboratory of Materials Chemistry L.C.M, University of Oran1 Ahmed Ben Bella, BP 1524, El-Mnaouer, 31000 Oran (Algeria); Azzouz, A., E-mail: azzouz.a@uqam.ca [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada)

2017-07-31

Highlights: • Metal dispersion in longitudinal channels confers adsorption properties to SBA-16. • Both Fe{sup 0}-NPs and Cu{sup 0}-NPs seem to be responsible of this effect. • Effect of the repetitive adsorption-desorption cycles on CO{sub 2} and water sorption. • Hydrogen storage on the functionalized materials. - Abstract: Nanoparticles of Cu{sup o} (CuNPs) and Fe{sup o} (FeNPs) were dispersed in SBA-16-like silica, resulting metal-loaded materials (Cu-SBA-16 and Fe-SBA-16) with improved affinity towards hydrogen. Electron microscopy and X-ray diffraction showed that MNP dispersion occurs mainly inside SBA-16 channels. MNP incorporation was found to confer affinity to the silica surface, since higher CO{sub 2} retention capacity (CRC) was registered Cu/SBA-16 and Fe/SBA-16. This was accompanied by a significant improvement of the affinity towards hydrogen, as supported by hydrogen adsorption tests. This was explained in terms of strong hydrogen interaction with MNP and lattice oxygen atoms. The results reported herein open new prospects for SBA-16 as potential adsorbents for hydrogen storage.

High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide.

Science.gov (United States)

Bae, Hyeonhu; Park, Minwoo; Jang, Byungryul; Kang, Yura; Park, Jinwoo; Lee, Hosik; Chung, Haegeun; Chung, ChiHye; Hong, Suklyun; Kwon, Yongkyung; Yakobson, Boris I; Lee, Hoonkyung

2016-02-23

Nanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO2. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO2 capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO2 from gaseous mixtures under low CO2 pressures (~10(-3) bar) at 300 K and release it at ~450 K. CO2 binding to elements involves hybridization of the metal d orbitals with the CO2 π orbitals and CO2-transition metal complexes were observed in experiments. This result allows us to perform high-throughput screening to discover novel promising CO2 capture materials with empty d orbitals (e.g., Sc- or V-porphyrin-like graphene) and predict their capture performance under various conditions. Moreover, these findings provide physical insights into selective CO2 capture and open a new path to explore CO2 capture materials.

High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide

Science.gov (United States)

Bae, Hyeonhu; Park, Minwoo; Jang, Byungryul; Kang, Yura; Park, Jinwoo; Lee, Hosik; Chung, Haegeun; Chung, Chihye; Hong, Suklyun; Kwon, Yongkyung; Yakobson, Boris I.; Lee, Hoonkyung

2016-02-01

Nanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO2. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO2 capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO2 from gaseous mixtures under low CO2 pressures (~10-3 bar) at 300 K and release it at ~450 K. CO2 binding to elements involves hybridization of the metal d orbitals with the CO2 π orbitals and CO2-transition metal complexes were observed in experiments. This result allows us to perform high-throughput screening to discover novel promising CO2 capture materials with empty d orbitals (e.g., Sc- or V-porphyrin-like graphene) and predict their capture performance under various conditions. Moreover, these findings provide physical insights into selective CO2 capture and open a new path to explore CO2 capture materials.

Capturing the H 2 –Metal Interaction in Mg-MOF-74 Using Classical Polarization

KAUST Repository

Pham, Tony; Forrest, Katherine A.; McLaughlin, Keith; Eckert, Juergen; Space, Brian

2014-01-01

© 2014 American Chemical Society. Grand canonical Monte Carlo (GCMC) simulations of H2 sorption were performed in Mg-MOF-74, a metal-organic framework (MOF) that displays very high H2 sorption affinity. Experimental H2 sorption isotherms and isosteric heats of adsorption (Qst) values were reproduced using a general purpose materials sorption potential that includes many-body polarization interactions. In contrast, using two models that include only charge-quadrupole interactions failed to reproduce such experimental measurements even though they are the type normally employed in such classical force field calculations. Utilizing the present explicit polarizable model in GCMC simulation resulted in a Mg2+-H2 distance of 2.60 Å, which is close to a previously reported value that was obtained using electronic structure methods and comparable to similar experimental measurements. The induced dipole distribution obtained from simulation assisted in the characterization of two previously identified sorption sites in the MOF: the Mg2+ ions and the oxido group of the linkers. The calculated two-dimensional quantum rotational levels for a H2 molecule sorbed onto the Mg2+ ion were in good agreement with experimental inelastic neutron scattering (INS) data. Although the H2-metal interaction in MOFs may be thought of as a quantum mechanical effect, this study demonstrates how the interaction between the sorbate molecules and the open-metal sites in a particular highly sorbing MOF can be captured using classical simulation techniques that involve a polarizable potential.

Capturing the H 2 –Metal Interaction in Mg-MOF-74 Using Classical Polarization

KAUST Repository

Pham, Tony

2014-10-02

© 2014 American Chemical Society. Grand canonical Monte Carlo (GCMC) simulations of H2 sorption were performed in Mg-MOF-74, a metal-organic framework (MOF) that displays very high H2 sorption affinity. Experimental H2 sorption isotherms and isosteric heats of adsorption (Qst) values were reproduced using a general purpose materials sorption potential that includes many-body polarization interactions. In contrast, using two models that include only charge-quadrupole interactions failed to reproduce such experimental measurements even though they are the type normally employed in such classical force field calculations. Utilizing the present explicit polarizable model in GCMC simulation resulted in a Mg2+-H2 distance of 2.60 Å, which is close to a previously reported value that was obtained using electronic structure methods and comparable to similar experimental measurements. The induced dipole distribution obtained from simulation assisted in the characterization of two previously identified sorption sites in the MOF: the Mg2+ ions and the oxido group of the linkers. The calculated two-dimensional quantum rotational levels for a H2 molecule sorbed onto the Mg2+ ion were in good agreement with experimental inelastic neutron scattering (INS) data. Although the H2-metal interaction in MOFs may be thought of as a quantum mechanical effect, this study demonstrates how the interaction between the sorbate molecules and the open-metal sites in a particular highly sorbing MOF can be captured using classical simulation techniques that involve a polarizable potential.

Radiative proton-capture nuclear processes in metallic hydrogen

International Nuclear Information System (INIS)

Ichimaru, Setsuo

2001-01-01

Protons being the lightest nuclei, metallic hydrogen may exhibit the features of quantum liquids most relevant to enormous enhancement of nuclear reactions; thermonuclear and pycnonuclear rates and associated enhancement factors of radiative proton captures of high-Z nuclei as well as of deuterons are evaluated. Atomic states of high-Z impurities are determined in a way consistent with the equations of state and screening characteristics of the metallic hydrogen. Rates of pycnonuclear p-d reactions are prodigiously high at densities ≥20 g/cm 3 , pressures ≥1 Gbar, and temperatures ≥950 K near the conditions of solidification. It is also predicted that proton captures of nuclei such as C, N, O, and F may take place at considerable rates, owing to strong screening by K-shell electrons, if the densities ≥60-80 g/cm 3 , the pressures ≥7-12 Gbar, and the temperatures just above solidification. The possibilities and significance of pycnonuclear p-d fusion experiments are specifically remarked

On-board co2 capture and storage with metal organic framework

KAUST Repository

Eddaoudi, Mohamed

2016-03-17

In general, this disclosure describes method of capturing and storing CO2 on a vehicle. The method includes contacting an vehicle exhaust gas with one or more of a first metal organic framework (MOF) composition sufficient to separate CO2 from the exhaust gas, contacting the separated CO2 with one or more of a second MOF composition sufficient to store the CO2 and wherein the one or more first MOF composition comprises one or more SIFSIX-n-M MOF and wherein M is a metal and n is 2 or 3. Embodiments also describe an apparatus or system for capturing and storing CO2 onboard a vehicle.

Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table

NARCIS (Netherlands)

Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F. Matthias

2017-01-01

We have carried out an extensive exploration of gas-phase alkali metal cation affinities (AMCA) of archetypal anionic bases across the periodic system using relativistic density functional theory at ZORA-BP86/QZ4P//ZORA-BP86/TZ2P. AMCA values of all bases were computed for the lithium, sodium,

Adsorption of endotoxins on Ca2+ -iminodiacetic acid by metal ion affinity chromatography.

Science.gov (United States)

Lopes, André Moreni; Romeu, Jorge Sánchez; Meireles, Rolando Páez; Perera, Gabriel Marquez; Morales, Rolando Perdomo; Pessoa, Adalberto; Cárdenas, Lourdes Zumalacárregui

2012-11-01

Endotoxins (also known as lipopolysaccharides (LPS)) are undesirable by-products of recombinant proteins, purified from Escherichia coli. LPS can be considered stable under a wide range of temperature and pH, making their removal one of the most difficult tasks in downstream processes during protein purification. The inherent toxicity of LPS makes their removal an important step for the application of these proteins in several biological assays and for a safe parenteral administration. Immobilized metal affinity chromatography (IMAC) enables the affinity interactions between the metal ions (immobilized on the support through the chelating compound) and the target molecules, thus enabling high-efficiency separation of the target molecules from other components present in a mixture. Affinity chromatography is applied with Ca2+ -iminodiacetic acid (IDA) to remove most of the LPS contaminants from the end product (more than 90%). In this study, the adsorption of LPS on an IDA-Ca2+ was investigated. The adsorption Freundlich isotherm of LPS-IDA-Ca2+ provides a theoretical basis for LPS removal. It was found that LPS is bound mainly by interactions between the phosphate group in LPS and Ca2+ ligands on the beads. The factors such as pH (4.0 or 5.5) and ionic strength (1.0 mol/L) are essential to obtain effective removal of LPS for contaminant levels between endotoxin' concentration values less than 100 EU/mL and 100 000 EU/mL. This new protocol represents a substantial advantage in time, effort, and production costs.

Specific capture and detection of Staphylococcus aureus with high-affinity modified aptamers to cell surface components.

Science.gov (United States)

Baumstummler, A; Lehmann, D; Janjic, N; Ochsner, U A

2014-10-01

Slow off-rate modified aptamer (SOMAmer) reagents were generated to several Staphylococcus aureus cell surface-associated proteins via SELEX with multiple modified DNA libraries using purified recombinant or native proteins. High-affinity binding agents with sub-nanomolar Kd 's were obtained for staphylococcal protein A (SpA), clumping factors (ClfA, ClfB), fibronectin-binding proteins (FnbA, FnbB) and iron-regulated surface determinants (Isd). Further screening revealed several SOMAmers that specifically bound to Staph. aureus cells from all strains that were tested, but not to other staphylococci or other bacteria. SpA and ClfA SOMAmers proved useful for the selective capture and enrichment of Staph. aureus cells, as shown by culture and PCR, leading to improved limits of detection and efficient removal of PCR inhibitors. Detection of Staph. aureus cells was enhanced by several orders of magnitude when the bacterial cell surface was coated with SOMAmers followed by qPCR of the SOMAmers. Furthermore, fluorescence-labelled SpA SOMAmers demonstrated their utility as direct detection agents in flow cytometry. Significance and impact of the study: Monitoring for microbial contamination of food, water, nonsterile products or the environment is typically based on culture, PCR or antibodies. Aptamers that bind with high specificity and affinity to well-conserved cell surface epitopes represent a promising novel type of reagents to detect bacterial cells without the need for culture or cell lysis, including for the capture and enrichment of bacteria present at low cell densities and for the direct detection via qPCR or fluorescent staining. © 2014 Soma Logic, Inc. published by John Wiley & Sons Ltd On behalf of the society for Applied Microbiology.

Competition effects in cation binding to humic acid: Conditional affinity spectra for fixed total metal concentration conditions

Science.gov (United States)

David, Calin; Mongin, Sandrine; Rey-Castro, Carlos; Galceran, Josep; Companys, Encarnació; Garcés, José Luis; Salvador, José; Puy, Jaume; Cecilia, Joan; Lodeiro, Pablo; Mas, Francesc

2010-09-01

Information on the Pb and Cd binding to a purified Aldrich humic acid (HA) is obtained from the influence of different fixed total metal concentrations on the acid-base titrations of this ligand. NICA (Non-Ideal Competitive Adsorption) isotherm has been used for a global quantitative description of the binding, which has then been interpreted by plotting the Conditional Affinity Spectra of the H + binding at fixed total metal concentrations (CAScTM). This new physicochemical tool, here introduced, allows the interpretation of binding results in terms of distributions of proton binding energies. A large increase in the acidity of the phenolic sites as the total metal concentration increases, especially in presence of Pb, is revealed from the shift of the CAScTM towards lower affinities. The variance of the CAScTM distribution, which can be used as a direct measure of the heterogeneity, also shows a significant dependence on the total metal concentration. A discussion of the factors that influence the heterogeneity of the HA under the conditions of each experiment is provided, so that the smoothed pattern exhibited by the titration curves can be justified.

Capture Matrices Handbook

Science.gov (United States)

2014-04-01

materials, the affinity ligand would need identification , as well as chemistries that graft the affinity ligand onto the surface of magnetic...ACTIVE CAPTURE MATRICES FOR THE DETECTION/ IDENTIFICATION OF PHARMACEUTICALS...6 As shown in Figure 2.3-1a, the spectra exhibit similar baselines and the spectral peaks lineup . Under these circumstances, the spectral

Computational evaluation of metal-organic frameworks for carbon dioxide capture

Science.gov (United States)

Yu, Jiamei

Metal-organic frameworks (MOFs), a new class of porous solids comprised of metal-containing nodes linked by organic ligands, have become promising materials for gas separations. In particular, their flexible chemistry makes them attractive for CO2 capture from flue gas streams in post-combustion plants. Although numerous efforts have been exerted on the investigation of MOFs for CO2 capture, the exploration of the effects from coexisting components present in very dilute proportions in flue gases is limited because of the experimental difficulty to determine the coadsorption of CO2 with trace components. In this regard, molecular simulations show superiority. In this study, molecular simulations are used to estimate the influence of impurities: water, O2, and SO2 on post-combustion CO2 capture in MOFs. Firstly, two MOFs with coordinatively unsaturated metal sites (CUMs), HKUST-1 and Mg-MOF-74 are explored. Increase of CO 2 adsorption is observed for hydrated HKUST-1; on the contrary, the opposite water adsorption behavior is observed in hydrated Mg-MOF-74, leading to decrease of CO2 adsorption. Further, water effects on CO 2 capture in M-HKUST1 (M = Mg, Zn, Co, Ni) are evaluated to test whether comparing the binding energy could be a general method to evaluate water effects in MOFs with CUMs. It is found that the method works well for Zn-, Co-, and Ni-HKUST1 but partially for Mg-HKUST1. In addition, the effects of O2 and SO2 on CO2 capture in MOFs are also investigated for the first time, showing that the effects of O2 may be negligible but SO2 has negative effects in the CO 2 capture process in HKUST-1 systems. Secondly, the influences of water on CO2 capture in three UiO-66 MOFs with functional groups, --NH2, --OH and --Br are explored, respectively. For UiO-66-NH2 and -OH, the presence of water lowers CO2 adsorption significantly; in contrast, water shows much smaller effects in UiO-66-Br. Moreover, the presence of SO 2 decreases water adsorption but enhances CO

Submicrometer Metallic Barcodes

Science.gov (United States)

Nicewarner-Peña, Sheila R.; Freeman, R. Griffith; Reiss, Brian D.; He, Lin; Peña, David J.; Walton, Ian D.; Cromer, Remy; Keating, Christine D.; Natan, Michael J.

2001-10-01

We synthesized multimetal microrods intrinsically encoded with submicrometer stripes. Complex striping patterns are readily prepared by sequential electrochemical deposition of metal ions into templates with uniformly sized pores. The differential reflectivity of adjacent stripes enables identification of the striping patterns by conventional light microscopy. This readout mechanism does not interfere with the use of fluorescence for detection of analytes bound to particles by affinity capture, as demonstrated by DNA and protein bioassays.

Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps.

Science.gov (United States)

Li, Baiyan; Dong, Xinglong; Wang, Hao; Ma, Dingxuan; Tan, Kui; Jensen, Stephanie; Deibert, Benjamin J; Butler, Joseph; Cure, Jeremy; Shi, Zhan; Thonhauser, Timo; Chabal, Yves J; Han, Yu; Li, Jing

2017-09-07

Effective capture of radioactive organic iodides from nuclear waste remains a significant challenge due to the drawbacks of current adsorbents such as low uptake capacity, high cost, and non-recyclability. We report here a general approach to overcome this challenge by creating radioactive organic iodide molecular traps through functionalization of metal-organic framework materials with tertiary amine-binding sites. The molecular trap exhibits a high CH 3 I saturation uptake capacity of 71 wt% at 150 °C, which is more than 340% higher than the industrial adsorbent Ag 0 @MOR under identical conditions. These functionalized metal-organic frameworks also serve as good adsorbents at low temperatures. Furthermore, the resulting adsorbent can be recycled multiple times without loss of capacity, making recyclability a reality. In combination with its chemical and thermal stability, high capture efficiency and low cost, the adsorbent demonstrates promise for industrial radioactive organic iodides capture from nuclear waste. The capture mechanism was investigated by experimental and theoretical methods.Capturing radioactive organic iodides from nuclear waste is important for safe nuclear energy usage, but remains a significant challenge. Here, Li and co-workers fabricate a stable metal-organic framework functionalized with tertiary amine groups that exhibits high capacities for radioactive organic iodides uptake.

Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps

KAUST Repository

Li, Baiyan

2017-09-01

Effective capture of radioactive organic iodides from nuclear waste remains a significant challenge due to the drawbacks of current adsorbents such as low uptake capacity, high cost, and non-recyclability. We report here a general approach to overcome this challenge by creating radioactive organic iodide molecular traps through functionalization of metal-organic framework materials with tertiary amine-binding sites. The molecular trap exhibits a high CH3I saturation uptake capacity of 71 wt% at 150 °C, which is more than 340% higher than the industrial adsorbent Ag0@MOR under identical conditions. These functionalized metal-organic frameworks also serve as good adsorbents at low temperatures. Furthermore, the resulting adsorbent can be recycled multiple times without loss of capacity, making recyclability a reality. In combination with its chemical and thermal stability, high capture efficiency and low cost, the adsorbent demonstrates promise for industrial radioactive organic iodides capture from nuclear waste. The capture mechanism was investigated by experimental and theoretical methods.Capturing radioactive organic iodides from nuclear waste is important for safe nuclear energy usage, but remains a significant challenge. Here, Li and co-workers fabricate a stable metal-organic framework functionalized with tertiary amine groups that exhibits high capacities for radioactive organic iodides uptake.

Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table.

Science.gov (United States)

Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F Matthias

2017-10-05

We have carried out an extensive exploration of gas-phase alkali metal cation affinities (AMCA) of archetypal anionic bases across the periodic system using relativistic density functional theory at ZORA-BP86/QZ4P//ZORA-BP86/TZ2P. AMCA values of all bases were computed for the lithium, sodium, potassium, rubidium and cesium cations and compared with the corresponding proton affinities (PA). One purpose of this work is to provide an intrinsically consistent set of values of the 298 K AMCAs of all anionic (XH n-1 - ) constituted by main group-element hydrides of groups 14-17 along the periods 2-6. In particular, we wish to establish the trend in affinity for a cation as the latter varies from proton to, and along, the alkali cations. Our main purpose is to understand these trends in terms of the underlying bonding mechanism using Kohn-Sham molecular orbital theory together with a quantitative bond energy decomposition analyses (EDA). © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

On-board co2 capture and storage with metal organic framework

KAUST Repository

Eddaoudi, Mohamed; Belmabkhout, Youssef; Shekhah, Osama

2016-01-01

In general, this disclosure describes method of capturing and storing CO2 on a vehicle. The method includes contacting an vehicle exhaust gas with one or more of a first metal organic framework (MOF) composition sufficient to separate CO2 from

A Novel Vertex Affinity for Community Detection

Energy Technology Data Exchange (ETDEWEB)

Yoo, Andy [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Sanders, Geoffrey [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Henson, Van [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vassilevski, Panayot [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2015-10-05

We propose a novel vertex affinity measure in this paper. The new vertex affinity quantifies the proximity between two vertices in terms of their clustering strength and is ideal for such graph analytics applications as community detection. We also developed a framework that combines simple graph searches and resistance circuit formulas to compute the vertex affinity efficiently. We study the properties of the new affinity measure empirically in comparison to those of other popular vertex proximity metrics. Our results show that the existing metrics are ill-suited for community detection due to their lack of fundamental properties that are essential for correctly capturing inter- and intra-cluster vertex proximity.

High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide

OpenAIRE

Hyeonhu Bae; Minwoo Park; Byungryul Jang; Yura Kang; Jinwoo Park; Hosik Lee; Haegeun Chung; ChiHye Chung; Suklyun Hong; Yongkyung Kwon; Boris I. Yakobson; Hoonkyung Lee

2016-01-01

Nanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO2. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO2 capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO2 from gaseous mixtures under low CO2 pressures...

A Novel Affinity Tag, ABTAG, and Its Application to the Affinity Screening of Single-Domain Antibodies Selected by Phage Display

Directory of Open Access Journals (Sweden)

Greg Hussack

2017-10-01

Full Text Available ABTAG is a camelid single-domain antibody (sdAb that binds to bovine serum albumin (BSA with low picomolar affinity. In surface plasmon resonance (SPR analyses using BSA surfaces, bound ABTAG can be completely dissociated from the BSA surfaces at low pH, over multiple cycles, without any reduction in the capacity of the BSA surfaces to bind ABTAG. A moderate throughput, SPR-based, antibody screening assay exploiting the unique features of ABTAG is described. Anti-carcinoembryonic antigen-related cell adhesion molecule 6 (CEACAM6 sdAbs were isolated from a phage-displayed sdAb library derived from the heavy chain antibody repertoire of a llama immunized with CEACAM6. Following one or two rounds of panning, enriched clones were expressed as ABTAG fusions in microtiter plate cultures. The sdAb-ABTAG fusions from culture supernatants were captured on BSA surfaces and CEACAM6 antigen was then bound to the captured molecules. The SPR screening method gives a read-out of relative expression levels of the fusion proteins and kinetic and affinity constants for CEACAM6 binding by the captured molecules. The library was also panned and screened by conventional methods and positive clones were subcloned and expressed for SPR analysis. Compared to conventional panning and screening, the SPR-based ABTAG method yielded a considerably higher diversity of binders, some with affinities that were three orders of magnitude higher affinity than those identified by conventional panning.

Metal Monolithic Amine-grafted Zeolite for CO{sub 2} Capture

Energy Technology Data Exchange (ETDEWEB)

Chuang, Steven

2011-03-31

The solid amine sorbent for CO{sub 2} capture process has advantages of simplicity and low operating cost compared to the MEA (monoethanolamine) process. Solid amine sorbents reported so far suffered from either low CO{sub 2} capture capacity or low stability. The solid amine sorbent developed in this project exhibited more than 3.2 mmol/g and degraded less than 10% even after 500 cycles of heating and cooling in absence of steam. The presence of steam further enhanced CO{sub 2} capture capacity. The cost of the sorbent is estimated to be less than $7.00/lb. This sorbent was developed using the results of in situ infrared spectroscopic study. Infrared results showed that CO{sub 2} adsorbs on TEPA (tetraethylenepentamine)/PEG (polyethylene glycol) as carbamates and bicarbonates. The CO{sub 2} adsorption capacity and oxidation resistance of the amine sorbent can be enhanced by the interactions between NH{sub 2} of TEPA molecules with the OH group of PEG molecules. PEG was also found to be effectively disperse and immobilize the aromatic amines for SO{sub 2} adsorption. The infrared study also showed that SiO{sub 2} is a significantly better support than zeolites due to its proper hydrophobicity. The results of this study led to the development of a high performance solid amine sorbent under simulated gas flow condition in a fixed bed, a fluidized bed, and a metal monolith unit. This study showed heat transfer could become a major technical issue in scaling up a fixed bed adsorber. The use of the fluidized bed and metal monoliths can alleviate the heat transfer issue. The metal monolith could be suitable for small scale applications due to the high cost of manufacturing; the fluidized bed mode would be most suitable for large scale applications. Preliminary economic analysis suggested that the Akron solid amine process would cost 45% less than that of MEA process.

N-terminal processing of affinity-tagged recombinant proteins purified by IMAC procedures.

Science.gov (United States)

Mooney, Jane T; Fredericks, Dale P; Christensen, Thorkild; Bruun Schiødt, Christine; Hearn, Milton T W

2015-07-01

The ability of a new class of metal binding tags to facilitate the purification of recombinant proteins, exemplified by the tagged glutathione S-transferase and human growth hormone, from Escherichia coli fermentation broths and lysates has been further investigated. These histidine-containing tags exhibit high affinity for borderline metal ions chelated to the immobilised ligand, 1,4,7-triazacyclononane (tacn). The use of this tag-tacn immobilised metal ion affinity chromatography (IMAC) system engenders high selectivity with regard to host cell protein removal and permits facile tag removal from the E. coli-expressed recombinant protein. In particular, these tags were specifically designed to enable their efficient removal by the dipeptidyl aminopeptidase 1 (DAP-1), thus capturing the advantages of high substrate specificity and rates of cleavage. MALDI-TOF MS analysis of the cleaved products from the DAP-1 digestion of the recombinant N-terminally tagged proteins confirmed the complete removal of the tag within 4-12 h under mild experimental conditions. Overall, this study demonstrates that the use of tags specifically designed to target tacn-based IMAC resins offers a comprehensive and flexible approach for the purification of E. coli-expressed recombinant proteins, where complete removal of the tag is an essential prerequisite for subsequent application of the purified native proteins in studies aimed at delineating the molecular and cellular basis of specific biological processes. Copyright © 2015 John Wiley & Sons, Ltd.

New polymer-supported ion-complexing agents: Design, preparation and metal ion affinities of immobilized ligands

International Nuclear Information System (INIS)

Alexandratos, Spiro D.

2007-01-01

Polymer-supported reagents are comprised of crosslinked polymer networks that have been modified with ligands capable of selective metal ion complexation. Applications of these polymers are in environmental remediation, ion chromatography, sensor technology, and hydrometallurgy. Bifunctional polymers with diphosphonate/sulfonate ligands have a high selectivity for actinide ions. The distribution coefficient for the uranyl ion from 1 M nitric acid is 70,000, compared to 900 for the monophosphonate/sulfonate polymer and 200 for the sulfonic acid ion-exchange resin. A bifunctional trihexyl/triethylammonium polymer has a high affinity and selectivity for pertechnetate and perchlorate anions from groundwater. In one example, its distribution coefficient for perchlorate ions in the presence of competing anions is 3,300,000, compared to 203,180 for a commercially available anion-exchange resin. Polystyrene modified with N-methyl-D-glucamine ligands is capable of selectively complexing arsenate from groundwater. It complexes 99% of the arsenate present in a solution of 100 mg/L arsenate with 560 mg/L sulfate ions. Its selectivity is retained even in the presence of 400 mg/L phosphate. There is no affinity for arsenate above pH 9, allowing for the polymer to be regenerated with moderate alkali solution. In studies aimed at developing a Hg(II)-selective resin, simple amine resins were found to have a high Hg(II) affinity and that affinity is dependent upon the solution pH and the counterion

Metal organic framework MIL-101 for radioiodine capture and storage

Science.gov (United States)

Assaad, Thaer; Assfour, Bassem

2017-09-01

we report on the use of metal organic frameworks(MOFs) for radioiodine recovery and storage. One MOF (namely MIL-101) was prepared and investigated in detail to demonstrate the iodine removal efficiency and capacity of MOFs. The typical sorption kinetics and uptake isotherms were measured using radioactive iodine (123 I) for the first time. Our measurements indicate that MOFs can capture and store radioiodine in very high efficiency and fast kinetics.

The origin of light neutron-capture elements in very metal-poor stars

International Nuclear Information System (INIS)

Honda, S.; Aoki, W.; Kajino, T.; Ando, H.; Beers, T.C.

2005-01-01

We obtained high resolution spectra of 40 very metal-poor stars, and measured the abundances of heavy elements. The abundance pattern of the heavy neutron-capture elements (56=< Z=<70) in r-process-enhanced, metal-poor stars are quite similar to that of the r-process component in solar-system material. In contrast, the abundance ratios of the light neutron-capture elements (38=< Z=<40) to heavier ones show a large dispersion. We investigated the correlation between Sr(Z=38) and Ba(Z=56) abundances, and obtained two clear results: (1) Ba-enhanced stars also show large excess of Sr (there is no object which is Ba-rich and Sr-poor); (2) stars with low Ba abundance show large scatter in Sr abundance. This trend is naturally explained by hypothesizing the existence of two processes, one that produces Sr without Ba and the other that produces Sr and Ba in similar proportions

Chelating capture and magnetic removal of non-magnetic heavy metal substances from soil

Science.gov (United States)

Fan, Liren; Song, Jiqing; Bai, Wenbo; Wang, Shengping; Zeng, Ming; Li, Xiaoming; Zhou, Yang; Li, Haifeng; Lu, Haiwei

2016-02-01

A soil remediation method based on magnetic beneficiation is reported. A new magnetic solid chelator powder, FS@IDA (core-shell Fe3O4@SiO2 nanoparticles coated with iminodiacetic acid chelators), was used as a reactive magnetic carrier to selectively capture non-magnetic heavy metals in soil by chelation and removal by magnetic separation. FS@IDA was prepared via inorganic-organic and organic synthesis reactions that generated chelating groups on the surface of magnetic, multi-core, core-shell Fe3O4@SiO2 (FS) nanoparticles. These reactions used a silane coupling agent and sodium chloroacetate. The results show that FS@IDA could chelate the heavy metal component of Cd, Zn, Pb, Cu and Ni carbonates, lead sulfate and lead chloride in water-insoluble salt systems. The resulting FS@IDA-Cd and FS@IDA-Pb chelates could be magnetically separated, resulting in removal rates of approximately 84.9% and 72.2% for Cd and Pb, respectively. FS@IDA could not remove the residual heavy metals and those bound to organic matter in the soil. FS@IDA did not significantly alter the chemical composition of the soil, and it allowed for fast chelating capture, simple magnetic separation and facilitated heavy metal elution. FS@IDA could also be easily prepared and reprocessed.

Two-step purification of His-tagged Nef protein in native condition using heparin and immobilized metal ion affinity chromatographies.

Science.gov (United States)

Finzi, Andrés; Cloutier, Jonathan; Cohen, Eric A

2003-07-01

The Nef protein encoded by human immunodeficiency virus type 1 (HIV-1) has been shown to be an important factor of progression of viral growth and pathogenesis in both in vitro and in vivo. The lack of a simple procedure to purify Nef in its native conformation has limited molecular studies on Nef function. A two-step procedure that includes heparin and immobilized metal ion affinity chromatographies (IMACs) was developed to purify His-tagged Nef (His(6)-Nef) expressed in bacteria in native condition. During the elaboration of this purification procedure, we identified two closely SDS-PAGE-migrating contaminating bacterial proteins, SlyD and GCHI, that co-eluted with His(6)-Nef in IMAC in denaturing condition and developed purification steps to eliminate these contaminants in native condition. Overall, this study describes a protocol that allows rapid purification of His(6)-Nef protein expressed in bacteria in native condition and that removes metal affinity resin-binding bacterial proteins that can contaminate recombinant His-tagged protein preparation.

Immobilized metal-affinity chromatography protein-recovery screening is predictive of crystallographic structure success

International Nuclear Information System (INIS)

Choi, Ryan; Kelley, Angela; Leibly, David; Nakazawa Hewitt, Stephen; Napuli, Alberto; Van Voorhis, Wesley

2011-01-01

An overview of the methods used for high-throughput cloning and protein-expression screening of SSGCID hexahistidine recombinant proteins is provided. It is demonstrated that screening for recombinant proteins that are highly recoverable from immobilized metal-affinity chromatography improves the likelihood that a protein will produce a structure. The recombinant expression of soluble proteins in Escherichia coli continues to be a major bottleneck in structural genomics. The establishment of reliable protocols for the performance of small-scale expression and solubility testing is an essential component of structural genomic pipelines. The SSGCID Protein Production Group at the University of Washington (UW-PPG) has developed a high-throughput screening (HTS) protocol for the measurement of protein recovery from immobilized metal-affinity chromatography (IMAC) which predicts successful purification of hexahistidine-tagged proteins. The protocol is based on manual transfer of samples using multichannel pipettors and 96-well plates and does not depend on the use of robotic platforms. This protocol has been applied to evaluate the expression and solubility of more than 4000 proteins expressed in E. coli. The UW-PPG also screens large-scale preparations for recovery from IMAC prior to purification. Analysis of these results show that our low-cost non-automated approach is a reliable method for the HTS demands typical of large structural genomic projects. This paper provides a detailed description of these protocols and statistical analysis of the SSGCID screening results. The results demonstrate that screening for proteins that yield high recovery after IMAC, both after small-scale and large-scale expression, improves the selection of proteins that can be successfully purified and will yield a crystal structure

Enhanced binding affinity, remarkable selectivity, and high capacity of CO 2 by dual functionalization of a rht-type metal-organic framework

KAUST Repository

Li, Baiyan; Zhang, Zhijuan; Li, Yi; Yao, Kexin; Zhu, Yihan; Deng, Zhiyong; Yang, Fen; Zhou, Xiaojing; Li, Guanghua; Wu, Haohan; Nijem, Nour; Chabal, Yves Jean; Lai, Zhiping; Han, Yu; Shi, Zhan; Feng, Shouhua; Li, Jing

2011-01-01

Open and friendly: The smallest member of the rht-type metal-organic frameworks (MOFs, see picture) constructed by a hexacarboxylate ligand with a nitrogen-rich imino triazine backbone shows a significantly enhanced gas binding affinity relative

Laser photoelectron spectroscopy of MnH - 2, FeH - 2, CoH - 2, and NiH - 2: Determination of the electron affinities for the metal dihydrides

Science.gov (United States)

Miller, Amy E. S.; Feigerle, C. S.; Lineberger, W. C.

1986-04-01

The laser photoelectron spectra of MnH-2, FeH-2, CoH-2, and NiH-2 and the analogous deuterides are reported. Lack of vibrational structure in the spectra suggests that all of the dihydrides and their negative ions have linear geometries, and that the transitions observed in the spectra are due to the loss of nonbonding d electrons. The electron affinities for the metal dihydrides are determined to be 0.444±0.016 eV for MnH2, 1.049±0.014 eV for FeH2, 1.450±0.014 eV for CoH2, and 1.934±0.008 eV for NiH2. Electronic excitation energies are provided for excited states of FeH2, CoH2, and NiH2. Electron affinities and electronic excitation energies for the dideuterides are also reported. A limit on the electron affinity of CrH2 of ≥2.5 eV is determined. The electron affinities of the dihydrides directly correlate with the electron affinities of the high-spin states of the monohydrides, and with the electron affinities of the metal atoms. These results are in agreement with a qualitative model developed for bonding in the monohydrides.

Sensing and capture of toxic and hazardous gases and vapors by metal-organic frameworks.

Science.gov (United States)

Wang, Hao; Lustig, William P; Li, Jing

2018-03-13

Toxic and hazardous chemical species are ubiquitous, predominantly emitted by anthropogenic activities, and pose serious risks to human health and the environment. Thus, the sensing and subsequent capture of these chemicals, especially in the gas or vapor phase, are of extreme importance. To this end, metal-organic frameworks have attracted significant interest, as their high porosity and wide tunability make them ideal for both applications. These tailorable framework materials are particularly promising for the specific sensing and capture of targeted chemicals, as they can be designed to fit a diverse range of required conditions. This review will discuss the advantages of metal-organic frameworks in the sensing and capture of harmful gases and vapors, as well as principles and strategies guiding the design of these materials. Recent progress in the luminescent detection of aromatic and aliphatic volatile organic compounds, toxic gases, and chemical warfare agents will be summarized, and the adsorptive removal of fluorocarbons/chlorofluorocarbons, volatile radioactive species, toxic industrial gases and chemical warfare agents will be discussed.

Removal of Hg(II) from aqueous solution using sodium humate as heavy metal capturing agent.

Science.gov (United States)

Wang, Shixiang; Liu, Yong; Fan, Qin; Zhou, Anlan; Fan, Lu; Mu, Yulan

2016-12-01

An environmental friendly and economic natural biopolymer-sodium humate (HA-Na) was used to capture Hg(II) from aqueous solutions, and the trapped Hg(II) (HA-Na-Hg) was then removed by aluminium coagulation. The best Hg(II) capturing performance (90.60%) was observed under the following conditions: initial pH of 7.0, coagulation pH of 6.0, HA-Na dosage of 5.0 g L -1 , Al 2 (SO 4 ) 3 .18H 2 O dosage of 4.0 g L -1 , initial Hg(II) concentration of 50 mg L -1 and capturing time of 30 min. The HA-Na compositions with the molecular weight beyond 70 kDa showed the most intense affinity toward Hg(II). The results showed that the reaction equilibrium was achieved within 10 min (pH 7.0), and could be well fitted by the pseudo-second-order kinetics model. The capturing process could be well described by the Langmuir isotherm model and the maximum capturing capacity of Hg(II) was high up to 9.80 mg g -1 at 298 K (pH 7.0). The Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) analysis showed that the redox reaction between Hg(II) and HA-Na and the coordination reaction of carboxyl and hydroxy groups of HA-Na with Hg(II) were responsible for Hg(II) removal. The successive regeneration experiment showed that the capturing efficiency of humates for Hg(II) was maintained at about 51% after five capture-regeneration recycles.

Functionalized metal organic frameworks for effective capture of radioactive organic iodides

KAUST Repository

Li, Baiyan

2017-06-27

Highly efficient capture of radioactive organic iodides (ROIs) from off-gas mixtures remains a substantial challenge for nuclear waste treatment. Current materials utilized for ROI sequestration suffer from low capacity, high cost (e.g. use of noble metals), and poor recyclability. Recently, we have developed a new strategy to tackle this challenge by functionalizing MOF materials with tertiary amines to create molecular traps for the effective capture and removal of ROIs (e.g. radioactive methyl iodide) from nuclear wastes. To further enhance the uptake capacity and performance of CH3I capture by ROI molecular traps, herein, we carry out a systematic study to investigate the effect of different amine molecules on ROI capture. The results demonstrate a record-high CH3I saturation uptake capacity of 80% for MIL-101-Cr-DMEDA at 150 °C, which is 5.3 times that of Ag0@MOR (15 wt%), a leading adsorbent material for capturing ROIs during nuclear fuel reprocessing. Furthermore, the CH3I decontamination factors (DFs) for MIL-101-Cr-DMEDA are as high as 5000 under simulated reprocessing conditions, largely exceeding that of facility regulatory requirements (DF = 3000). In addition, MIL-101-Cr-DMEDA can be recycled without loss of capacity, illustrating yet another advantage compared to known industrial adsorbents, which are typically of a

Microporous metal-organic framework with potential for carbon dioxide capture at ambient conditions

NARCIS (Netherlands)

Xiang, S.C.; He, Y.; Zhang, Z.; Wu, H.; Zhou, W.; Krishna, R.; Chen, B.

2012-01-01

Carbon dioxide capture and separation are important industrial processes that allow the use of carbon dioxide for the production of a range of chemical products and materials, and to minimize the effects of carbon dioxide emission. Porous metal-organic frameworks are promising materials to achieve

Immobilizing affinity proteins to nitrocellulose: a toolbox for paper-based assay developers.

Science.gov (United States)

Holstein, Carly A; Chevalier, Aaron; Bennett, Steven; Anderson, Caitlin E; Keniston, Karen; Olsen, Cathryn; Li, Bing; Bales, Brian; Moore, David R; Fu, Elain; Baker, David; Yager, Paul

2016-02-01

To enable enhanced paper-based diagnostics with improved detection capabilities, new methods are needed to immobilize affinity reagents to porous substrates, especially for capture molecules other than IgG. To this end, we have developed and characterized three novel methods for immobilizing protein-based affinity reagents to nitrocellulose membranes. We have demonstrated these methods using recombinant affinity proteins for the influenza surface protein hemagglutinin, leveraging the customizability of these recombinant "flu binders" for the design of features for immobilization. The three approaches shown are: (1) covalent attachment of thiolated affinity protein to an epoxide-functionalized nitrocellulose membrane, (2) attachment of biotinylated affinity protein through a nitrocellulose-binding streptavidin anchor protein, and (3) fusion of affinity protein to a novel nitrocellulose-binding anchor protein for direct coupling and immobilization. We also characterized the use of direct adsorption for the flu binders, as a point of comparison and motivation for these novel methods. Finally, we demonstrated that these novel methods can provide improved performance to an influenza hemagglutinin assay, compared to a traditional antibody-based capture system. Taken together, this work advances the toolkit available for the development of next-generation paper-based diagnostics.

Method and apparatus for selective capture of gas phase analytes using metal .beta.-diketonate polymers

Science.gov (United States)

Harvey, Scott D [Kennewick, WA

2011-06-21

A process and sensor device are disclosed that employ metal .beta.-diketonate polymers to selectively capture gas-phase explosives and weaponized chemical agents in a sampling area or volume. The metal .beta.-diketonate polymers can be applied to surfaces in various analytical formats for detection of: improvised explosive devices, unexploded ordinance, munitions hidden in cargo holds, explosives, and chemical weapons in public areas.

Immobilised metal-ion affinity chromatography purification of histidine-tagged recombinant proteins : a wash step with a low concentration of EDTA

NARCIS (Netherlands)

Westra, DF; Welling, GW; Koedijk, DGAM; Scheffer, AJ; The, TH; Welling-Wester, S

2001-01-01

Immobilised metal-ion affinity chromatography (IMAC) is widely used for the purification of recombinant proteins in which a poly-histidine tag is introduced. However, other proteins may also bind to IMAC columns. We describe the use of a washing buffer with a low concentration of EDTA (0.5 mM) for

Enhanced binding affinity, remarkable selectivity, and high capacity of CO 2 by dual functionalization of a rht-type metal-organic framework

KAUST Repository

Li, Baiyan

2011-12-23

Open and friendly: The smallest member of the rht-type metal-organic frameworks (MOFs, see picture) constructed by a hexacarboxylate ligand with a nitrogen-rich imino triazine backbone shows a significantly enhanced gas binding affinity relative to all other isoreticular rht-type MOFs. The high adsorption capacity and remarkable selectivity of CO 2 are attributed to the high density of open metal and Lewis basic sites in the framework. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Acidic gases (CO_2, NO_2 and SO_2) capture and dissociation on metal decorated phosphorene

International Nuclear Information System (INIS)

Kuang, Anlong; Kuang, Minquan; Yuan, Hongkuan; Wang, Guangzhao; Chen, Hong; Yang, Xiaolan

2017-01-01

Highlights: • The light metal decorated phosphorene sheets are very effective for capture of CO_2, NO_2 and SO_2 because of large adsorption energies. • The adsorption energy is obviously dependent on the amount of electrons transferred between acidic gases and metal decorated phosphorene. • Pt-decorated phosphorene can effectively catalyze the dissociation of acidic gas. - Abstract: Density functional theory is employed to investigate the adsorption and dissociation of several acidic gases (CO_2, NO_2 and SO_2) on metal (Li, Al, Ni and Pt) decorated phosphorene. The results show that light metal (Li, Al) decorated phosphorene exhibits a strong adsorption of acidic gases, i.e., the adsorption energy of CO_2 on Li decorated phosphorene is 0.376 eV which is the largest in all adsorption of CO_2 on metal decorated phosphorene and Al decorated phosphorene is most effective for capture of NO_2 and SO_2 due to large adsorption energies of 3.951 and 3.608 eV, respectively. Moreover, Li and Al light metals have stronger economic effectiveness and more friendly environment compared with the transition metals, the strong adsorption ability of acidic gases and low price suggest that Li, Al decorated phosphorene may be useful and promising for collection and filtration of exhaust gases. The reaction energy barriers of acidic gases dissociated process on Pt decorated phosphorene are relatively low and the reaction processes are significantly exothermic, indicating that the dissociation process is favorable.

Affinity of Smectite and Divalent Metal Ions (Mg(2+), Ca(2+), Cu(2+)) with L-leucine: An Experimental and Theoretical Approach Relevant to Astrobiology.

Science.gov (United States)

Pandey, Pramod; Pant, Chandra Kala; Gururani, Kavita; Arora, Priyanka; Pandey, Neetu; Bhatt, Preeti; Sharma, Yogesh; Negi, Jagmohan Singh; Mehata, Mohan Singh

2015-12-01

Earth is the only known planet bestowed with life. Several attempts have been made to explore the pathways of the origin of life on planet Earth. The search for the chemistry which gave rise to life has given answers related to the formation of biomonomers, and their adsorption on solid surfaces has gained much attention for the catalysis and stabilization processes related to the abiotic chemical evolution of the complex molecules of life. In this communication, surface interactions of L-leucine (Leu) on smectite (SMT) group of clay (viz. bentonite and montmorillonite) and their divalent metal ion (Mg(2+), Ca(2+) and Cu(2+)) incorporated on SMT has been studied to find the optimal conditions of time, pH, and concentration at ambient temperature (298 K). The progress of adsorption was followed spectrophotometrically and further characterized by FTIR, SEM/EDS and XRD. Leu, a neutral/non polar amino acid, was found to have more affinity in its zwitterionic form towards Cu(2+)- exchanged SMT and minimal affinity for Mg(2+)- exchanged SMT. The vibrational frequency shifts of -NH3 (+) and -COO(-) favor Van der Waal's forces during the course of surface interaction. Quantum calculations using density functional theory (DFT) have been applied to investigate the absolute value of metal ion affinities of Leu (Leu-M(2+) complex, M = Mg(2+), Ca(2+), Cu(2+)) with the help of their physico-chemical parameters. The hydration effect on the relative stability and geometry of the individual species of Leu-M(2+) × (H2O)n, (n =2 and 4) has also been evaluated within the supermolecule approach. Evidence gathered from investigations of surface interactions, divalent metal ions affinities and hydration effects with biomolecules may be important for better understanding of chemical evolution, the stabilization of biomolecules on solid surfaces and biomolecular-metal interactions. These results may have implications for understanding the origin of life and the preservation of

Made-to-order metal-organic frameworks for trace carbon dioxide removal and air capture

KAUST Repository

Shekhah, Osama

2014-06-25

Direct air capture is regarded as a plausible alternate approach that, if economically practical, can mitigate the increasing carbon dioxide emissions associated with two of the main carbon polluting sources, namely stationary power plants and transportation. Here we show that metal-organic framework crystal chemistry permits the construction of an isostructural metal-organic framework (SIFSIX-3-Cu) based on pyrazine/copper(II) two-dimensional periodic 4 4 square grids pillared by silicon hexafluoride anions and thus allows further contraction of the pore system to 3.5 versus 3.84 for the parent zinc(II) derivative. This enhances the adsorption energetics and subsequently displays carbon dioxide uptake and selectivity at very low partial pressures relevant to air capture and trace carbon dioxide removal. The resultant SIFSIX-3-Cu exhibits uniformly distributed adsorption energetics and offers enhanced carbon dioxide physical adsorption properties, uptake and selectivity in highly diluted gas streams, a performance, to the best of our knowledge, unachievable with other classes of porous materials. 2014 Macmillan Publishers Limited.

Improved methodology for the affinity isolation of human protein complexes expressed at near endogenous levels

DEFF Research Database (Denmark)

Domanski, Michal; Molloy, Kelly; Jiang, Hua

2012-01-01

An efficient and reliable procedure for the capture of affinity-tagged proteins and associated complexes from human cell lines is reported. Through multiple optimizations, high yield and low background affinity-purifications are achieved from modest quantities of human cells expressing endogenous...

Preparation Methods of Metal Organic Frameworks and Their Capture of CO2

Science.gov (United States)

Zhang, Linjian; Liand, Fangqin; Luo, Liangfei

2018-01-01

The increasingly serious greenhouse effect makes people pay more attention to the capture and storage technology of CO2. Metal organic frameworks (MOFs) have the advantages of high specific surface area, porous structure and controllable structure, and become the research focus of CO2 emission reduction technology in recent years. In this paper, the characteristics, preparation methods and application of MOFs in the field of CO2 adsorption and separation are discussed, especially the application of flue gas environment in power plants.

Abundance patterns of the light neutron-capture elements in very and extremely metal-poor stars

Science.gov (United States)

Spite, F.; Spite, M.; Barbuy, B.; Bonifacio, P.; Caffau, E.; François, P.

2018-03-01

Aims: The abundance patterns of the neutron-capture elements in metal-poor stars provide a unique record of the nucleosynthesis products of the earlier massive primitive objects. Methods: We measured new abundances of so-called light neutron-capture of first peak elements using local thermodynamic equilibrium (LTE) 1D analysis; this analysis resulted in a sample of 11 very metal-poor stars, from [Fe/H] = -2.5 to [Fe/H] = -3.4, and one carbon-rich star, CS 22949-037 with [Fe/H] = -4.0. The abundances were compared to those observed in two classical metal-poor stars: the typical r-rich star CS 31082-001 ([Eu/Fe] > +1.0) and the r-poor star HD 122563 ([Eu/Fe] < 0.0), which are known to present a strong enrichment of the first peak neutron-capture elements relative to the second peak. Results: Within the first peak, the abundances are well correlated in analogy to the well-known correlation inside the abundances of the second-peak elements. In contrast, there is no correlation between any first peak element with any second peak element. We show that the scatter of the ratio of the first peak abundance over second peak abundance increases when the mean abundance of the second peak elements decreases from r-rich to r-poor stars. We found two new r-poor stars that are very similar to HD 122563. A third r-poor star, CS 22897-008, is even more extreme; this star shows the most extreme example of first peak elements enrichment to date. On the contrary, another r-poor star (BD-18 5550) has a pattern of first peak elements that is similar to the typical r-rich stars CS 31082-001, however this star has some Mo enrichment. Conclusions: The distribution of the neutron-capture elements in our very metal-poor stars can be understood as the combination of at least two mechanisms: one that enriches the forming stars cloud homogeneously through the main r-process and leads to an element pattern similar to the r-rich stars, such as CS 31082-001; and another that forms mainly lighter

Capacitance for carbon capture

International Nuclear Information System (INIS)

Landskron, Kai

2018-01-01

Metal recycling: A sustainable, capacitance-assisted carbon capture and sequestration method (Supercapacitive Swing Adsorption) can turn scrap metal and CO 2 into metal carbonates at an attractive energy cost. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Capacitance for carbon capture

Energy Technology Data Exchange (ETDEWEB)

Landskron, Kai [Department of Chemistry, Lehigh University, Bethlehem, PA (United States)

2018-03-26

Metal recycling: A sustainable, capacitance-assisted carbon capture and sequestration method (Supercapacitive Swing Adsorption) can turn scrap metal and CO{sub 2} into metal carbonates at an attractive energy cost. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

PHARMACEUTICAL AND BIOMEDICAL APPLICATIONS OF AFFINITY CHROMATOGRAPHY: RECENT TRENDS AND DEVELOPMENTS

Science.gov (United States)

Hage, David S.; Anguizola, Jeanethe A.; Bi, Cong; Li, Rong; Matsuda, Ryan; Papastavros, Efthimia; Pfaunmiller, Erika; Vargas, John; Zheng, Xiwei

2012-01-01

Affinity chromatography is a separation technique that has become increasingly important in work with biological samples and pharmaceutical agents. This method is based on the use of a biologically-related agent as a stationary phase to selectively retain analytes or to study biological interactions. This review discusses the basic principles behind affinity chromatography and examines recent developments that have occurred in the use of this method for biomedical and pharmaceutical analysis. Techniques based on traditional affinity supports are discussed, but an emphasis is placed on methods in which affinity columns are used as part of HPLC systems or in combination with other analytical methods. General formats for affinity chromatography that are considered include step elution schemes, weak affinity chromatography, affinity extraction and affinity depletion. Specific separation techniques that are examined include lectin affinity chromatography, boronate affinity chromatography, immunoaffinity chromatography, and immobilized metal ion affinity chromatography. Approaches for the study of biological interactions by affinity chromatography are also presented, such as the measurement of equilibrium constants, rate constants, or competition and displacement effects. In addition, related developments in the use of immobilized enzyme reactors, molecularly imprinted polymers, dye ligands and aptamers are briefly considered. PMID:22305083

Recombinant spider silk genetically functionalized with affinity domains.

Science.gov (United States)

Jansson, Ronnie; Thatikonda, Naresh; Lindberg, Diana; Rising, Anna; Johansson, Jan; Nygren, Per-Åke; Hedhammar, My

2014-05-12

Functionalization of biocompatible materials for presentation of active protein domains is an area of growing interest. Herein, we describe a strategy for functionalization of recombinant spider silk via gene fusion to affinity domains of broad biotechnological use. Four affinity domains of different origin and structure; the IgG-binding domains Z and C2, the albumin-binding domain ABD, and the biotin-binding domain M4, were all successfully produced as soluble silk fusion proteins under nondenaturing purification conditions. Silk films and fibers produced from the fusion proteins were demonstrated to be chemically and thermally stable. Still, the bioactive domains are concluded to be folded and accessible, since their respective targets could be selectively captured from complex samples, including rabbit serum and human plasma. Interestingly, materials produced from mixtures of two different silk fusion proteins displayed combined binding properties, suggesting that tailor-made materials with desired stoichiometry and surface distributions of several binding domains can be produced. Further, use of the IgG binding ability as a general mean for presentation of desired biomolecules could be demonstrated for a human vascular endothelial growth factor (hVEGF) model system, via a first capture of anti-VEGF IgG to silk containing the Z-domain, followed by incubation with hVEGF. Taken together, this study demonstrates the potential of recombinant silk, genetically functionalized with affinity domains, for construction of biomaterials capable of presentation of almost any desired biomolecule.

Efficient fabrication of high-capacity immobilized metal ion affinity chromatographic media: The role of the dextran-grafting process and its manipulation.

Science.gov (United States)

Zhao, Lan; Zhang, Jingfei; Huang, Yongdong; Li, Qiang; Zhang, Rongyue; Zhu, Kai; Suo, Jia; Su, Zhiguo; Zhang, Zhigang; Ma, Guanghui

2016-03-01

Novel high-capacity Ni(2+) immobilized metal ion affinity chromatographic media were prepared through the dextran-grafting process. Dextran was grafted to an allyl-activated agarose-based matrix followed by functionalization for the immobilized metal ion affinity chromatographic media. With elaborate regulation of the allylation degree, dextran was completely or partly grafted to agarose microspheres, namely, completely dextran-grafted agarose microspheres and partly dextran-grafted ones, respectively. Confocal laser scanning microscope results demonstrated that a good adjustment of dextran-grafting degree was achieved, and dextran was distributed uniformly in whole completely dextran-grafted microspheres, while just distributed around the outside of the partly dextran-grafted ones. Flow hydrodynamic properties were improved greatly after the dextran-grafting process, and the flow velocity increased by about 30% compared with that of a commercial chromatographic medium (Ni Sepharose FF). A significant improvement of protein binding performance was also achieved by the dextran-grafting process, and partly dextran-grafted Ni(2+) chelating medium had a maximum binding capacity for His-tagged lactate dehydrogenase about 2.5 times higher than that of Ni Sepharose FF. The results indicated that this novel chromatographic medium is promising for applications in high-efficiency and large-scale protein purification. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chelating capture and magnetic removal of non-magnetic heavy metal substances from soil

OpenAIRE

Liren Fan; Jiqing Song; Wenbo Bai; Shengping Wang; Ming Zeng; Xiaoming Li; Yang Zhou; Haifeng Li; Haiwei Lu

2016-01-01

A soil remediation method based on magnetic beneficiation is reported. A new magnetic solid chelator powder, FS@IDA (core-shell Fe3O4@SiO2 nanoparticles coated with iminodiacetic acid chelators), was used as a reactive magnetic carrier to selectively capture non-magnetic heavy metals in soil by chelation and removal by magnetic separation. FS@IDA was prepared via inorganic-organic and organic synthesis reactions that generated chelating groups on the surface of magnetic, multi-core, core-shel...

Hematopoietic stem cell capture and directional differentiation into vascular endothelial cells for metal stent-coated chitosan/hyaluronic acid loading CD133 antibody.

Science.gov (United States)

Zhang, Shixuan; Zhang, Fan; Feng, Bo; Fan, Qingyu; Yang, Feng; Shang, Debin; Sui, Jinghan; Zhao, Hong

2015-03-01

A series of metal stents coated with chitosan/hyaluronic acid (CS/HA) loading antibodies by electrostatic self-assembled method were prepared, and the types of cells captured by antibodies and their differentiation in vascular endothelial cells (ECs) evaluated by molecular biology and scanning electron microscope. The results showed that CD133 stent can selectively capture hematopoietic stem cells (HSC),which directionally differentiate into vascular ECs in peripheral blood by (CS/HA) induction, and simultaneously inhibit migration and proliferation of immune cells and vascular smooth muscle cells (MCs). CD34 stent can capture HSC, hematopoietic progenitor cells that differentiate into vascular ECs and immune cells, promoting smooth MCs growth, leading to thrombosis, inflammation, and rejection. CD133 stent can be implanted into miniature pig heart coronary and can repair vascular damage by capturing own HSC, thus contributing to the rapid natural vascular repair, avoiding inflammation and rejection, thrombosis and restenosis. These studies demonstrated that CD133 stent of HSC capture will be an ideal coated metal stent providing a new therapeutic approach for cardiovascular and cerebrovascular disease.

Affinity capillary electrophoresis and density functional theory employed for the characterization of hexaarylbenzene-based receptor complexation with alkali metal ions

Czech Academy of Sciences Publication Activity Database

Ehala, Sille; Toman, Petr; Rathore, R.; Makrlík, E.; Kašička, Václav

2011-01-01

Roč. 32, č. 9 (2011), s. 981-987 ISSN 0173-0835 R&D Projects: GA ČR(CZ) GA203/08/1428; GA ČR(CZ) GA203/09/0675; GA ČR(CZ) GAP205/10/2280; GA AV ČR 1ET400500402 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40500505 Keywords : affinity capillary electrophoresis * alkali metal ions * binding constant Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 3.303, year: 2011

Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach.

Science.gov (United States)

Yazaydin, A Ozgür; Snurr, Randall Q; Park, Tae-Hong; Koh, Kyoungmoo; Liu, Jian; Levan, M Douglas; Benin, Annabelle I; Jakubczak, Paulina; Lanuza, Mary; Galloway, Douglas B; Low, John J; Willis, Richard R

2009-12-30

A diverse collection of 14 metal-organic frameworks (MOFs) was screened for CO(2) capture from flue gas using a combined experimental and modeling approach. Adsorption measurements are reported for the screened MOFs at room temperature up to 1 bar. These data are used to validate a generalized strategy for molecular modeling of CO(2) and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO(2) even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO(2) adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO(2) capture from flue gas by screening a large number of MOFs.

Muon capture in metallic, chemical and solution systems - recent results and future plans at Los Alamos

International Nuclear Information System (INIS)

Naumann, R.A.; Schmidt, G.; Knight, J.D.; Mausner, L.F.; Orth, C.J.; Schillaci, M.E.

1977-01-01

The recent results on capture ratios and the KX-ray intensity patterns in negative muon capture experiments carried out at Los Alamos are outlined. A set of experiments was devoted to capture process in alkali halide compounds. The capture ratio for alkali chlorides and for potassium halides was found to reveal the fall-out with increasing atomic number. The measurements carried out on aqueous ions of NaCl verifies the indication that the muonic KX-ray intensity patterns show enhanced intensity of the higher K numbers in comparison to that in crystalline NaCl. The systematic investigations of the variations of the K mesic X-ray intensity pattern was carried out for pure elements with atomic number ranging from 6 to 34. The dependence of the X-ray intensity pattern on atomic number exhibits a maximum in the vicinity of Z=25 (manganese). Another research program is concerned with quantitative tests of the dependence of the muon capture on composition for solid solutions. Measurements are underway using two binary metallic alloy systems of aluminium-copper, silver-zinc and three continuous solid solutions formed by sodium chloride-sodium bromide, potassium chloride-potassium bromide and potassium bromide-potassium iodide

Acidic gases (CO{sub 2}, NO{sub 2} and SO{sub 2}) capture and dissociation on metal decorated phosphorene

Energy Technology Data Exchange (ETDEWEB)

Kuang, Anlong, E-mail: alkuang@swu.edu.cn [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Kuang, Minquan; Yuan, Hongkuan; Wang, Guangzhao; Chen, Hong [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Yang, Xiaolan [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China)

2017-07-15

Highlights: • The light metal decorated phosphorene sheets are very effective for capture of CO{sub 2}, NO{sub 2} and SO{sub 2} because of large adsorption energies. • The adsorption energy is obviously dependent on the amount of electrons transferred between acidic gases and metal decorated phosphorene. • Pt-decorated phosphorene can effectively catalyze the dissociation of acidic gas. - Abstract: Density functional theory is employed to investigate the adsorption and dissociation of several acidic gases (CO{sub 2}, NO{sub 2} and SO{sub 2}) on metal (Li, Al, Ni and Pt) decorated phosphorene. The results show that light metal (Li, Al) decorated phosphorene exhibits a strong adsorption of acidic gases, i.e., the adsorption energy of CO{sub 2} on Li decorated phosphorene is 0.376 eV which is the largest in all adsorption of CO{sub 2} on metal decorated phosphorene and Al decorated phosphorene is most effective for capture of NO{sub 2} and SO{sub 2} due to large adsorption energies of 3.951 and 3.608 eV, respectively. Moreover, Li and Al light metals have stronger economic effectiveness and more friendly environment compared with the transition metals, the strong adsorption ability of acidic gases and low price suggest that Li, Al decorated phosphorene may be useful and promising for collection and filtration of exhaust gases. The reaction energy barriers of acidic gases dissociated process on Pt decorated phosphorene are relatively low and the reaction processes are significantly exothermic, indicating that the dissociation process is favorable.

Determination of residual fluoroquinolones in honey by liquid chromatography using metal chelate affinity chromatography.

Science.gov (United States)

Yatsukawa, Yoh-Ichi; Ito, Hironobu; Matsuda, Takahiro; Nakamura, Munetomo; Watai, Masatoshi; Fujita, Kazuhiro

2011-01-01

A new analytical method for the simultaneous determination of seven fluoroquinolones, namely, norfloxacin, ciprofloxacin, danofloxacin, enrofloxacin, orbifloxacin, sarafloxacin, and difloxacin, especially in dark-colored honey, has been developed. Fluoroquinolone antibiotics were extracted from samples with MacIlvaine buffer solution (pH 4.0) containing EDTA disodium salt dihydrate. The extracts were treated with both a polymeric cartridge and a metal chelate affinity column preloaded with ferric ion (Fe3+). LC separation with fluorescence detection was performed at 40 degrees C using an Inertsil ODS-4 analytical column (150 x 4.6 mm, 3 microm). The mobile phase was composed of 20 mM/L citrate buffer solution (pH 3.1)-acetonitrile mixture (70 + 30, v/v) containing 1 mM/L sodium dodecyl sulfate. Lomefloxacin was used as an internal standard. The developed method was validated according to the criteria of European Commission Decision 2002/657/EC. Decision limits and detection capabilities were below 2.9 and 4.4 microg/kg, respectively.

Accurate and sensitive quantification of protein-DNA binding affinity.

Science.gov (United States)

Rastogi, Chaitanya; Rube, H Tomas; Kribelbauer, Judith F; Crocker, Justin; Loker, Ryan E; Martini, Gabriella D; Laptenko, Oleg; Freed-Pastor, William A; Prives, Carol; Stern, David L; Mann, Richard S; Bussemaker, Harmen J

2018-04-17

Transcription factors (TFs) control gene expression by binding to genomic DNA in a sequence-specific manner. Mutations in TF binding sites are increasingly found to be associated with human disease, yet we currently lack robust methods to predict these sites. Here, we developed a versatile maximum likelihood framework named No Read Left Behind (NRLB) that infers a biophysical model of protein-DNA recognition across the full affinity range from a library of in vitro selected DNA binding sites. NRLB predicts human Max homodimer binding in near-perfect agreement with existing low-throughput measurements. It can capture the specificity of the p53 tetramer and distinguish multiple binding modes within a single sample. Additionally, we confirm that newly identified low-affinity enhancer binding sites are functional in vivo, and that their contribution to gene expression matches their predicted affinity. Our results establish a powerful paradigm for identifying protein binding sites and interpreting gene regulatory sequences in eukaryotic genomes. Copyright © 2018 the Author(s). Published by PNAS.

Nanostructured Block Polymer Membranes as High Capacity Adsorbers for the Capture of Metal Ions from Water

Science.gov (United States)

Boudouris, Bryan; Weidman, Jacob; Mulvenna, Ryan; Phillip, William

The efficient removal of metal ions from aqueous streams is of significant import in applications ranging from industrial waste treatment to the purification of drinking water. An emerging paradigm associated with this separation is one that utilizes membrane adsorbers as a means by which to bind metal salt contaminants. Here, we demonstrate that the casting of an A-B-C triblock polymer using the self-assembly and non-solvent induced phase separation (SNIPS) methodology results in a nanoporous membrane geometry. The nature of the triblock polymer affords an extremely high density of binding sites within the membrane. As such, we demonstrate that the membranes with binding capacities equal to that of state-of-the-art packed bed columns. Moreover, because the affinity of the C moiety can be tuned, highly selective binding events can occur based solely on the chemistry of the block polymer and the metal ions in solution (i.e., in a manner that is independent of the size of the metal ions). Due to these combined facts, these membranes efficiently remove heavy metal (e.g., lead- and cadmium-based) salts from contaminated water streams with greater than 95% efficiency. Finally, we show that the membranes can be regenerated through a simple treatment in order to provide long-lasting adsorber systems as well. Thus, it is anticipated that these nanostructured triblock polymer membranes are a platform by which to obtain next-generation water purification processes.

An improved non-affine Arruda-Boyce type constitutive model for collagen networks

NARCIS (Netherlands)

Cioroianu, A.R.; Spiesz, E.M.; Storm, C.

2013-01-01

This work investigates, by means of computational modeling, the mechanical properties of soft collagen tissues on the basis of elasticity theory. Bio-polymer networks are structurally disordered and thus compelled to deform non-affine. To capture that in our computational modeling, we supplement the

Novel Metal Sulfides to Achieve Effective Capture and Durable Consolidation of Radionuclides

International Nuclear Information System (INIS)

Kanatzidis, Mercouri; Riley, Brian; Chun, Jaehun; Pierce, D. A.

2016-01-01

This report documents the work done under NEUP grant to examine the capability of novel chalcogels and some binary metal chalcogenides as a host matrix for the capture of gaseous iodine and the feasibility of their iodine-laden materials to be converted into a permanent waste form. The presented work was conducted over last two years. A number of novel chalcogels Zn 2 Sn 2 S 6 , Sb 4 Sn 4 S 12 , NiMoS 4 , CoMoS 4 , antimony sulfide (SbS x ) chalcogels, silver functionalized chalcogels and binary metal sulfides (Sb 2 S 3 ) were developed and studied for their iodine absorption efficacies. A new and simple route was devised for the large scale preparation of antimony sulfide chalcogel. The chalcogel was obtained by treating Sb 2 S 3 with Na 2 S in the presence of water followed by addition of formamide. The obtained gels have a low-density sponge-like network of meso-porous nature having BET surface area of 125 m 2 /g. The chalcogels, silver functionalized chalcogel and the binary metal sulfides were exposed to iodine vapors in a closed container. Silver-functionalized chalcogels and Sb 2 S 3 powders showed iodine uptake up to 100 wt%, the highest iodine uptake of 200 wt% was observed for the SbS-III chalcogel. The PXRD patterns of iodine-laden specimens revealed that iodine shows spontaneous chemisorption to the matrix used. The iodine loaded chalcogels and the binary chalcogenides were sealed under vacuum in fused silica ampoules and heated in a temperature controlled furnace. The consolidated products were analyzed by PXRD, energy dispersive spectroscopy (EDS), UV-Vis and Raman spectroscopy. The final products were found to be amorphous in most of the cases with high amount (∼4-35 wt%) of iodine and approximately ∼60- 90 % of the absorbed iodine could be consolidated into the final waste form. Alginate reinforced composite scaffolds with SbS/SnS chalcogels and Sb 2 S 3 bulk powder were also fabricated aiming to study their efficacy as host matrices in

Affine and quasi-affine frames for rational dilations

DEFF Research Database (Denmark)

Bownik, Marcin; Lemvig, Jakob

2011-01-01

In this paper we extend the investigation of quasi-affine systems, which were originally introduced by Ron and Shen [J. Funct. Anal. 148 (1997), 408-447] for integer, expansive dilations, to the class of rational, expansive dilations. We show that an affine system is a frame if, and only if......, the corresponding family of quasi-affine systems are frames with uniform frame bounds. We also prove a similar equivalence result between pairs of dual affine frames and dual quasi-affine frames. Finally, we uncover some fundamental differences between the integer and rational settings by exhibiting an example...

THE INTERMEDIATE NEUTRON-CAPTURE PROCESS AND CARBON-ENHANCED METAL-POOR STARS

Energy Technology Data Exchange (ETDEWEB)

Hampel, Melanie [Zentrum für Astronomie der Universität Heidelberg, Landessternwarte, Königstuhl 12, D-69117 Heidelberg (Germany); Stancliffe, Richard J. [Argelander-Institut für Astronomie, University of Bonn, Auf dem Hügel 71, D-53121 Bonn (Germany); Lugaro, Maria [Konkoly Observatory, Research Centre for Astronomy and Earth Sciences, Hungarian Academy of Sciences, H-1121 Budapest (Hungary); Meyer, Bradley S., E-mail: mhampel@lsw.uni-heidelberg.de [Department of Physics and Astronomy, Clemson University, Clemson, SC 29634-0978 (United States)

2016-11-10

Carbon-enhanced metal-poor (CEMP) stars in the Galactic Halo display enrichments in heavy elements associated with either the s (slow) or the r (rapid) neutron-capture process (e.g., barium and europium, respectively), and in some cases they display evidence of both. The abundance patterns of these CEMP- s / r stars, which show both Ba and Eu enrichment, are particularly puzzling, since the s and the r processes require neutron densities that are more than ten orders of magnitude apart and, hence, are thought to occur in very different stellar sites with very different physical conditions. We investigate whether the abundance patterns of CEMP- s / r stars can arise from the nucleosynthesis of the intermediate neutron-capture process (the i process), which is characterized by neutron densities between those of the s and the r processes. Using nuclear network calculations, we study neutron capture nucleosynthesis at different constant neutron densities n ranging from 10{sup 7}–10{sup 15} cm{sup -3}. With respect to the classical s process resulting from neutron densities on the lowest side of this range, neutron densities on the highest side result in abundance patterns, which show an increased production of heavy s -process and r -process elements, but similar abundances of the light s -process elements. Such high values of n may occur in the thermal pulses of asymptotic giant branch stars due to proton ingestion episodes. Comparison to the surface abundances of 20 CEMP- s / r stars shows that our modeled i -process abundances successfully reproduce observed abundance patterns, which could not be previously explained by s -process nucleosynthesis. Because the i -process models fit the abundances of CEMP- s / r stars so well, we propose that this class should be renamed as CEMP- i .

Affinity purification using recombinant PXR as a tool to characterize environmental ligands.

Science.gov (United States)

Dagnino, Sonia; Bellet, Virginie; Grimaldi, Marina; Riu, Anne; Aït-Aïssa, Sélim; Cavaillès, Vincent; Fenet, Hélène; Balaguer, Patrick

2014-02-01

Many environmental endocrine disrupting compounds act as ligands for nuclear receptors. The human pregnane X receptor (hPXR), for instance, is activated by a variety of environmental ligands such as steroids, pharmaceutical drugs, pesticides, alkylphenols, polychlorinated biphenyls and polybromo diethylethers. Some of us have previously reported the occurrence of hPXR ligands in environmental samples but failed to identify them. The aim of this study was to test whether a PXR-affinity column, in which recombinant hPXR was immobilized on solid support, could help the purification of these chemicals. Using PXR ligands of different affinity (10 nM < EC50 < 10 μM), we demonstrated that the PXR-affinity preferentially column captured ligands with medium to high affinities (EC50 < 1 μM). Furthermore, by using the PXR-affinity column to analyze an environmental sample containing ERα, AhR, AR, and PXR activities, we show that (i) half of the PXR activity of the sample was due to compounds with medium to high affinity for PXR and (ii) PXR shared ligands with ERα, AR, and AhR. These findings demonstrate that the newly developed PXR-affinity column coupled to reporter cell lines represents a valuable tool for the characterization of the nature of PXR active compounds and should therefore guide and facilitate their further analysis. Copyright © 2012 Wiley Periodicals, Inc., a Wiley company.

Gaussian and Affine Approximation of Stochastic Diffusion Models for Interest and Mortality Rates

Directory of Open Access Journals (Sweden)

Marcus C. Christiansen

2013-10-01

Full Text Available In the actuarial literature, it has become common practice to model future capital returns and mortality rates stochastically in order to capture market risk and forecasting risk. Although interest rates often should and mortality rates always have to be non-negative, many authors use stochastic diffusion models with an affine drift term and additive noise. As a result, the diffusion process is Gaussian and, thus, analytically tractable, but negative values occur with positive probability. The argument is that the class of Gaussian diffusions would be a good approximation of the real future development. We challenge that reasoning and study the asymptotics of diffusion processes with affine drift and a general noise term with corresponding diffusion processes with an affine drift term and an affine noise term or additive noise. Our study helps to quantify the error that is made by approximating diffusive interest and mortality rate models with Gaussian diffusions and affine diffusions. In particular, we discuss forward interest and forward mortality rates and the error that approximations cause on the valuation of life insurance claims.

Chemical effects of nuclear transformations in metal permanganates

International Nuclear Information System (INIS)

Lee, Byung Hun; Kim, Bong Whan

1986-01-01

The chemical effects resulting from the capture of the thermal neutrons by manganese in different crystalline permanganates, that is, potassium permanganate,sodium permanganate, silver permanganate, barium permanganate and ammonium permanganate, have been investigated. The distribution of radioactive manganese formed has been determined by using different absorbents and ion-exchangers, that is,manganese dioxide, alumina, Zeolite A-3, Kaolinite and Dowex-50. The distribution of radioactive manganese in various adsorbents and ion-exchangers has almost similar result for each permanganate. The affinity for radioactive manganous ion is greatest for Dewex-50. A significant increase of retention is shown through the thermal annealing and the retention depends on the first ionization potential of metal ion in permanganates. (Author)

Measurement of the solar neutrino capture rate with gallium metal, part III

International Nuclear Information System (INIS)

Elliott, Steven Ray

2008-01-01

The Russian-American experiment SAGE began to measure the solar neutrino capture rate with a target of gallium metal in December 1989. Measurements have continued with only a few brief interruptions since that time. In this article we present the experimental improvements in SAGE since its last published data summary in December 2001. Assuming the solar neutrino production rate was constant during the period of data collection, combined analysis of 168 extractions through December 2007 gives a capture rate of solar neutrinos with energy more than 233 keY of 65.4 +3.1 3.0 (stat) +2.6 -2.8 (syst) SNU. The weighted average of the results of all three Ga solar neUlrino experiments, SAGE, Gallex, and GNO, is now 66.1 ± 3.1 SNU, where statistical and systematic uncertainties have been combined in quadrature. During the recent period of data collection a new test of SAGE was made with a reactor-produced 37 Ar neutrino source. The ratio of observed to calculated rates in this experiment, combined with the measured rates in the three prior 51 Cr neutrino-source experiments with Ga, is 0.88 ± 0.05. A probable explanation for this low result is that the cross section for neutrino capture by the two lowest-lying excited states in 71 Ge has been overestimated. If we assume these cross sections are zero, then the standard solar model including neutrino oscillations predicts a total capture rate in Ga in the range of 63--67 SNU with an uncertainly of about 5%, in good agreement with experiment. We derive the current value of the pp neutrino flux produced in the Sun to be φ · pp = (6.1 ± 0.8) x 10 10 /(cm 2 s), which agrees well with the flux predicted by the standard solar model. Finally, we make several tests and show that the data are consistent with the assumption that the solar neutrino production rate is constant in time.

Method for high temperature mercury capture from gas streams

Science.gov (United States)

Granite, Evan J [Wexford, PA; Pennline, Henry W [Bethel Park, PA

2006-04-25

A process to facilitate mercury extraction from high temperature flue/fuel gas via the use of metal sorbents which capture mercury at ambient and high temperatures. The spent sorbents can be regenerated after exposure to mercury. The metal sorbents can be used as pure metals (or combinations of metals) or dispersed on an inert support to increase surface area per gram of metal sorbent. Iridium and ruthenium are effective for mercury removal from flue and smelter gases. Palladium and platinum are effective for mercury removal from fuel gas (syngas). An iridium-platinum alloy is suitable for metal capture in many industrial effluent gas streams including highly corrosive gas streams.

Specific capture of target bacteria onto sensor surfaces for infectious disease diagnosis

International Nuclear Information System (INIS)

Kim, Jong-Hoon; Inoue, Shinnosuke; Chung, Jae-Hyun; Cangelosi, Gerard A; Lee, Kyong-Hoon

2014-01-01

A long-sought goal for infectious disease care is a rapid and accurate diagnostic tool that is compatible with the needs of low-resource settings. To identify target biomarkers of infectious diseases, immunoassays utilizing the binding affinity between antigen and antibody have been widely used. In immunoassays, the interaction between antigen and antibody on sensor surfaces should be precisely controlled for specific identification of targets. This paper studies the specific capturing mechanisms of target bacteria onto sensor surfaces through investigation of combined effects of capillary action and binding affinity. As a model system, cells of both Escherichia coli and the Bacillus Calmette-Guérin strain of Mycobacterium bovis were used to study specific and nonspecific capturing mechanisms onto a microtip sensor. The capillary action was observed to arrange the concentrated cells onto the two-dimensional sensor surface. Due to the capillary-induced organization of target cells on the antibody-functionalized sensor surface, the number of the captured target cells was three times greater than that of the non-targeted cells. The capturing and detection capabilities varied with the width of a microtip. The specific capturing mechanism can be used to enhance the sensitivity and specificity of an immunoassay. (paper)

Enrichment and Identification of the Most Abundant Zinc Binding Proteins in Developing Barley Grains by Zinc-IMAC Capture and Nano LC-MS/MS

Directory of Open Access Journals (Sweden)

Giuseppe Dionisio

2018-01-01

Full Text Available Background: Zinc accumulates in the embryo, aleurone, and subaleurone layers at different amounts in cereal grains. Our hypothesis is that zinc could be stored bound, not only to low MW metabolites/proteins, but also to high MW proteins as well. Methods: In order to identify the most abundant zinc binding proteins in different grain tissues, we microdissected barley grains into (1 seed coats; (2 aleurone/subaleurone; (3 embryo; and (4 endosperm. Initial screening for putative zinc binding proteins from the different tissue types was performed by fractionating proteins according to solubility (Osborne fractionation, and resolving those via Sodium Dodecyl Sulfate Polyacrylamide Gel Electrophoresis (SDS-PAGE followed by polyvinylidene fluoride (PVDF membrane blotting and dithizone staining. Selected protein fractions were subjected to Zn2+-immobilized metal ion affinity chromatography, and the captured proteins were identified using nanoscale liquid chromatography coupled to tandem mass spectrometry (nanoLC-MS/MS. Results: In the endosperm, the most abundant zinc binding proteins were the storage protein B-hordeins, gamma-, and D-hordeins, while in the embryo, 7S globulins storage proteins exhibited zinc binding. In the aleurone/subaleurone, zinc affinity captured proteins were late abundant embryogenesis proteins, dehydrins, many isoforms of non-specific lipid transfer proteins, and alpha amylase trypsin inhibitor. Conclusions: We have shown evidence that abundant barley grain proteins have been captured by Zn-IMAC, and their zinc binding properties in relationship to the possibility of zinc storage is discussed.

DFT study on the effect of exocyclic substituents on the proton affinity of 1-methylimidazole

International Nuclear Information System (INIS)

Liu, Haining; Bara, Jason E.; Turner, C. Heath

2013-01-01

Highlights: • DFT calculations are used to predict the proton affinity of 1-methylimidazoles. • The electron-withdrawing groups dominate the predicted proton affinity. • The effects of multiple substituents on the proton affinity can be accurately predicted. • Large compound libraries can be screened for imidazoles with tailored reactivity. - Abstract: A deeper understanding of the acid/base properties of imidazole derivatives will aid the development of solvents, polymer membranes and other materials that can be used for CO 2 capture and acid gas removal. In this study, we employ density functional theory calculations to investigate the effect of various electron-donating and electron-withdrawing groups on the proton affinity of 1-methylimidazole. We find that electron-donating groups are able to increase the proton affinity relative to 1-methylimidazole, i.e., making the molecule more basic. In contrast, electron-withdrawing groups cause a decrease of the proton affinity. When multiple substituents are present, their effects on the proton affinity were found to be additive. This finding offers a quick approach for predicting and targeting the proton affinities of this series of molecules, and we show the strong correlation between the calculated proton affinities and experimental pK a values

Affinity monolith chromatography: A review of principles and recent analytical applications

Science.gov (United States)

Pfaunmiller, Erika L.; Paulemond, Marie Laura; Dupper, Courtney M.; Hage, David S.

2012-01-01

Affinity monolith chromatography (AMC) is a type of liquid chromatography that uses a monolithic support and a biologically-related binding agent as a stationary phase. AMC is a powerful method for the selective separation, analysis or studies of specific target compounds in a sample. This review discusses the basic principles of AMC and recent developments or applications of this method, with particular emphasis being given to work that has appeared in the last five years. Various materials that have been used to prepare columns for AMC are examined, including organic monoliths, silica monoliths, agarose monoliths and cryogels. These supports have been used in AMC for formats that have ranged from traditional columns to disks, microcolumns and capillaries. Many binding agents have also been employed in AMC, such as antibodies, enzymes, proteins, lectins, immobilized metal-ions and dyes. Some applications that have been reported with these binding agents in AMC are bioaffinity chromatography, immunoaffinity chromatography or immunoextraction, immobilized metal-ion affinity chromatography, dye-ligand affinity chromatography, chiral separations and biointeraction studies. Examples are presented from fields that include analytical chemistry, pharmaceutical analysis, clinical testing and biotechnology. Current trends and possible future directions in AMC are also discussed. PMID:23187827

Preparation and characterization of fluorophenylboronic acid-functionalized affinity monolithic columns for the selective enrichment of cis-diol-containing biomolecules.

Science.gov (United States)

Li, Qianjin; Liu, Zhen

2015-01-01

Boronate affinity monolithic columns have been developed into an important means for the selective recognition and capture of cis-diol-containing biomolecules, such as glycoproteins, nucleosides and saccharides. The ligands of boronic acids are playing an important role in boronate affinity monolithic columns. Although several boronate affinity monoliths with high affinity toward cis-diol-containing biomolecules have been reported, only few publications are focused on their detailed procedures for preparation and characterization. This chapter describes in detail the preparation and characterization of a boronate affinity monolithic column applying 2,4-difluoro-3-formyl-phenylboronic acid (DFFPBA) as a ligand. The DFFPBA-functionalized monolithic column not only exhibited an ultrahigh boronate affinity toward cis-diol-containing biomolecules, but also showed great potential for the selective enrichment of cis-diol-containing biomolecules in real samples.

Understanding and Modelling the Effect of Dissolved Metals on Solvent Degradation in Post Combustion CO2 Capture Based on Pilot Plant Experience

Directory of Open Access Journals (Sweden)

Sanjana Dhingra

2017-05-01

Full Text Available Oxidative degradation is a serious concern for upscaling of amine-based carbon capture technology. Different kinetic models have been proposed based on laboratory experiments, however the kinetic parameters included are limited to those relevant for a lab-scale system and not a capture plant. Besides, most of the models fail to recognize the catalytic effect of metals. The objective of this work is to develop a representative kinetic model based on an apparent auto-catalytic reaction mechanism between solvent degradation, corrosion and ammonia emissions. Measurements from four different pilot plants: (i EnBW’s plant at Heilbronn, Germany (ii TNO’s plant at Maasvlakte, The Netherlands; (iii CSIRO’s plants at Loy Yang and Tarong, Australia and (iv DONG Energy’s plant at Esbjerg, Denmark are utilized to propose a degradation kinetic model for 30 wt % ethanolamine (MEA as the capture solvent. The kinetic parameters of the model were regressed based on the pilot plant campaign at EnBW. The kinetic model was validated by comparing it with the measurements at the remaining pilot campaigns. The model predicted the trends of ammonia emissions and metal concentration within the same order of magnitude. This study provides a methodology to establish a quantitative approach for predicting the onset of unacceptable degradation levels which can be further used to devise counter-measure strategies such as reclaiming and metal removal.

Dual-affinity peptides to generate dense surface coverages of nanoparticles

International Nuclear Information System (INIS)

Del Re, Julia; Blum, Amy Szuchmacher

2014-01-01

Graphical abstract: - Highlights: • Stable nanoparticles were created with the Flg-A3 fusion peptide as a ligand. • Interactions of transition metal ions with Flg control aggregation of the nanoparticles in solution. • The QBP1-A3 fusion peptide improves surface attachment of gold nanoparticles. • Solution pre-aggregation of nanoparticles results in dense surface coverage. - Abstract: Depositing gold nanoparticles is of great interest because of the many potential applications of nanoparticle films; however, generating dense surface nanoparticle coverage remains a difficult challenge. Using dual-affinity peptides we have synthesized gold nanoparticles and then pre-aggregated the particles in solution via interactions with metal ions. These nanoparticle aggregates were then deposited onto silicon dioxide surfaces using another dual-affinity peptide to control binding to the substrate. The results demonstrate that when divalent ions like Zn 2+ or Ni 2+ are used, densely packed gold nanoparticle monolayers are formed on the silicon dioxide substrate, which may have applications in fields like molecular electronics

Molecular electron affinities

International Nuclear Information System (INIS)

Fukuda, E.K.

1983-01-01

Molecular electron affinities have historically been difficult quantities to measure accurately. These difficulties arise from differences in structure between the ion and neutral as well as the existence of excited negative ion states. To circumvent these problems, relative electron affinities were determined in this dissertation by studying equilibrium electron transfer reactions using a pulsed ion cyclotron resonance (ICR) spectrometer. Direct measurement of ion and neutral concentrations for reactions of the general type, A - + B = B - + A, allow calculation of the equilibrium constant and, therefore, the free energy change. The free energy difference is related to the difference in electron affinities between A and B. A relative electron affinity scale covering a range of about 45 kcal/mol was constructed with various substituted p-benzoquinones, nitrobenzenes, anhydrides, and benzophenones. To assign absolute electron affinities, various species with accurately known electron affinities are tied to the scale via ion-cyclotron double resonance bracketing techniques. After the relative scale is anchored to these species with well-known electron affinities, the scale is then used as a check on other electron affinity values as well as generating new electron affinity values. Many discrepancies were found between the electron affinities measured using the ICR technique and previous literature determinations

Neutron-capture nucleosynthesis in the first stars

International Nuclear Information System (INIS)

Roederer, Ian U.; Preston, George W.; Thompson, Ian B.; Shectman, Stephen A.; Sneden, Christopher

2014-01-01

Recent studies suggest that metal-poor stars enhanced in carbon but containing low levels of neutron-capture elements may have been among the first to incorporate the nucleosynthesis products of the first generation of stars. We have observed 16 stars with enhanced carbon or nitrogen using the MIKE Spectrograph on the Magellan Telescopes at Las Campanas Observatory and the Tull Spectrograph on the Smith Telescope at McDonald Observatory. We present radial velocities, stellar parameters, and detailed abundance patterns for these stars. Strontium, yttrium, zirconium, barium, europium, ytterbium, and other heavy elements are detected. In four stars, these heavy elements appear to have originated in some form of r-process nucleosynthesis. In one star, a partial s-process origin is possible. The origin of the heavy elements in the rest of the sample cannot be determined unambiguously. The presence of elements heavier than the iron group offers further evidence that zero-metallicity rapidly rotating massive stars and pair instability supernovae did not contribute substantial amounts of neutron-capture elements to the regions where the stars in our sample formed. If the carbon- or nitrogen-enhanced metal-poor stars with low levels of neutron-capture elements were enriched by products of zero-metallicity supernovae only, then the presence of these heavy elements indicates that at least one form of neutron-capture reaction operated in some of the first stars.

Low-energy electron collisions with metal clusters: Electron capture and cluster fragmentation

International Nuclear Information System (INIS)

Kresin, V.V.; Scheidemann, A.; Knight, W.D.

1993-01-01

The authors have carried out the first measurement of absolute cross sections for the interaction between electrons and size-resolved free metal clusters. Integral inelastic scattering cross sections have been determined for electron-Na n cluster collisions in the energy range from 0.1 eV to 30 eV. At energies ≤1 eV, cross sections increase with decreasing impact energies, while at higher energies they remain essentially constant. The dominant processes are electron attachment in the low-energy range, and collision-induced fragmentation at higher energies. The magnitude of electron capture cross sections can be quantitatively explained by the effect of the strong polarization field induced in the cluster by the incident electron. The cross sections are very large, reaching values of hundreds of angstrom 2 ; this is due to the highly polarizable nature of metal clusters. The inelastic interaction range for fragmentation collisions is also found to considerably exceed the cluster radius, again reflecting the long-range character of electron-cluster interactions. The important role played by the polarization interaction represents a bridge between the study of collision processes and the extensive research on cluster response properties. Furthermore, insight into the mechanisms of electron scattering is important for understanding production and detection of cluster ions in mass spectrometry and related processes

The utility of affine variables and affine coherent states

International Nuclear Information System (INIS)

Klauder, John R

2012-01-01

Affine coherent states are generated by affine kinematical variables much like canonical coherent states are generated by canonical kinematical variables. Although all classical and quantum formalisms normally entail canonical variables, it is shown that affine variables can serve equally well for many classical and quantum studies. This general purpose analysis provides tools to discuss two major applications: (1) the completely successful quantization of a nonrenormalizable scalar quantum field theory by affine techniques, in complete contrast to canonical techniques which only offer triviality; and (2) a formulation of the kinematical portion of quantum gravity that favors affine kinematical variables over canonical kinematical variables, and which generates a framework in which a favorable analysis of the constrained dynamical issues can take place. All this is possible because of the close connection between the affine and the canonical stories, while the few distinctions can be used to advantage when appropriate. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Coherent states: mathematical and physical aspects’. (review)

Direct electrochemical sensing of glucose using glucose oxidase immobilized on functionalized carbon nanotubes via a novel metal chelate-based affinity method

International Nuclear Information System (INIS)

Tu, X.; Zhao, Y.; Luo, S.; Luo, X.; Feng, L.

2012-01-01

We report on a novel amperometric glassy carbon biosensing electrode for glucose. It is based on the immobilization of a highly sensitive glucose oxidase (GOx) by affinity interaction on carbon nanotubes (CNTs) functionalized with iminodiacetic acid and metal chelates. The new technique for immobilization is exploiting the affinity of Co(II) ions to the histidine and cysteine moieties on the surface of GOx. The direct electrochemistry of immobilized GOx revealed that the functionalized CNTs greatly improve the direct electron transfer between GOx and the surface of the electrode to give a pair of well-defined and almost reversible redox peaks and undergoes fast heterogeneous electron transfer with a rate constant (k s) of 0. 59 s -1 . The GOx immobilized in this way fully retained its activity for the oxidation of glucose. The resulting biosensor is capable of detecting glucose at levels as low as 0.01 mM, and has excellent operational stability (with no decrease in the activity of enzyme over a 10 days period). The method of immobilizing GOx is easy and also provides a model technique for potential use with other redox enzymes and proteins. (author)

Novel Metal Sulfides to Achieve Effective Capture and Durable Consolidation of Radionuclides

Energy Technology Data Exchange (ETDEWEB)

Kanatzidis, Mercouri [Northwestern Univ., Evanston, IL (United States); Riley, Brian [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Chun, Jaehun [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2016-01-30

This report documents the work done under NEUP grant to examine the capability of novel chalcogels and some binary metal chalcogenides as a host matrix for the capture of gaseous iodine and the feasibility of their iodine-laden materials to be converted into a permanent waste form. The presented work was conducted over last two years. A number of novel chalcogels Zn₂Sn₂S₆, Sb₄Sn₄S₁₂, NiMoS₄, CoMoS₄, antimony sulfide (SbS_x) chalcogels, silver functionalized chalcogels and binary metal sulfides (Sb₂S₃) were developed and studies for their iodine absorption efficacies. A new and simple route was devised for the large scale preparation of antimony sulfide chalcogel. The chalcogel was obtained by treating Sb₂S₃ with Na₂S in the presence of water followed by addition of formamide. The obtained gels have a low-density sponge like network of meso porous nature having BET surface area of 125 m²/g. The chalcogels, silver functionalized chalcogel and the binary metal sulfides were exposed to iodine vapors in a closed container. Silver-functionalized chalcogels and Sb₂S₃ powders showed iodine uptake up to 100 wt%, the highest iodine uptake of 200 wt% was observed for the SbS-III chalcogel. The PXRD patterns of iodine-laden specimens revealed that iodine shows spontaneous chemisorption to the matrix used. The iodine loaded chalcogels and the binary chalcogenides were sealed under vacuum in fused silica ampoules and heated in a temperature controlled furnace. The consolidated products were analyzed by PXRD, energy dispersive spectroscopy (EDS), UV-Vis and Raman spectroscopy. The final products were found to be amorphous in most of the cases with high amount (~4-35 wt%) of iodine and aapproximately ~60- 90 % of the absorbed iodine could be consolidated into the final waste form. Alginate

Report: Affinity Chromatography.

Science.gov (United States)

Walters, Rodney R.

1985-01-01

Supports, affinity ligands, immobilization, elution methods, and a number of applications are among the topics considered in this discussion of affinity chromatography. An outline of the basic principles of affinity chromatography is included. (JN)

Sequence2Vec: A novel embedding approach for modeling transcription factor binding affinity landscape

KAUST Repository

Dai, Hanjun

2017-07-26

Motivation: An accurate characterization of transcription factor (TF)-DNA affinity landscape is crucial to a quantitative understanding of the molecular mechanisms underpinning endogenous gene regulation. While recent advances in biotechnology have brought the opportunity for building binding affinity prediction methods, the accurate characterization of TF-DNA binding affinity landscape still remains a challenging problem. Results: Here we propose a novel sequence embedding approach for modeling the transcription factor binding affinity landscape. Our method represents DNA binding sequences as a hidden Markov model (HMM) which captures both position specific information and long-range dependency in the sequence. A cornerstone of our method is a novel message passing-like embedding algorithm, called Sequence2Vec, which maps these HMMs into a common nonlinear feature space and uses these embedded features to build a predictive model. Our method is a novel combination of the strength of probabilistic graphical models, feature space embedding and deep learning. We conducted comprehensive experiments on over 90 large-scale TF-DNA data sets which were measured by different high-throughput experimental technologies. Sequence2Vec outperforms alternative machine learning methods as well as the state-of-the-art binding affinity prediction methods.

Multiplexed evaluation of capture agent binding kinetics using arrays of silicon photonic microring resonators.

Science.gov (United States)

Byeon, Ji-Yeon; Bailey, Ryan C

2011-09-07

High affinity capture agents recognizing biomolecular targets are essential in the performance of many proteomic detection methods. Herein, we report the application of a label-free silicon photonic biomolecular analysis platform for simultaneously determining kinetic association and dissociation constants for two representative protein capture agents: a thrombin-binding DNA aptamer and an anti-thrombin monoclonal antibody. The scalability and inherent multiplexing capability of the technology make it an attractive platform for simultaneously evaluating the binding characteristics of multiple capture agents recognizing the same target antigen, and thus a tool complementary to emerging high-throughput capture agent generation strategies.

The connection between metal ion affinity and ligand affinity in integrin I domains

DEFF Research Database (Denmark)

Vorup-Jensen, Thomas; Waldron, TT; Astrof, N

2007-01-01

Integrins are cell-surface heterodimeric proteins that mediate cell-cell, cell-matrix, and cell-pathogen interactions. Half of the known integrin alpha subunits contain inserted domains (I domains) that coordinate ligand through a metal ion. Although the importance of conformational changes withi...

Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations.

Science.gov (United States)

Lan, Jianhui; Cao, Dapeng; Wang, Wenchuan; Smit, Berend

2010-07-27

We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transition (Sc and Ti) metals in nanoporous covalent organic frameworks (COFs), and the effects of the doped metals on CO2 capture. The results indicate that, among all the metals studied, Li, Sc, and Ti can bind with COFs stably, while Be, Mg, and Ca cannot, because the binding of Be, Mg, and Ca with COFs is very weak. Furthermore, Li, Sc, and Ti can improve the uptakes of CO2 in COFs significantly. However, the binding energy of a CO2 molecule with Sc and Ti exceeds the lower limit of chemisorptions and, thus, suffers from the difficulty of desorption. By the comparative studies above, it is found that Li is the best surface modifier of COFs for CO2 capture among all the metals studied. Therefore, we further investigate the uptakes of CO2 in the Li-doped COFs. Our simulation results show that at 298 K and 1 bar, the excess CO2 uptakes of the Li-doped COF-102 and COF-105 reach 409 and 344 mg/g, which are about eight and four times those in the nondoped ones, respectively. As the pressure increases to 40 bar, the CO2 uptakes of the Li-doped COF-102 and COF-105 reach 1349 and 2266 mg/g at 298 K, respectively, which are among the reported highest scores to date. In summary, doping of metals in porous COFs provides an efficient approach for enhancing CO2 capture.

Uptake of Radionuclide Metals by SPME Fibers

International Nuclear Information System (INIS)

Duff, M; S Crump, S; Robert Ray, R; Keisha Martin, K; Donna Beals, D

2006-08-01

The Federal Bureau of Investigation (FBI) Laboratory currently does not have on site facilities for handling radioactive evidentiary materials and there are no established FBI methods or procedures for decontaminating high explosive (HE) and fire debris (FD) evidence while maintaining evidentiary value. One experimental method for the isolation of HE and FD residue involves using solid phase microextraction or SPME fibers to remove residue of interest. Due to their high affinity for organics, SPME fibers should have little affinity for most metals. However, no studies have measured the affinity of radionuclides for SPME fibers. The focus of this research was to examine the affinity of dissolved radionuclide ( 239/240 Pu, 238 U, 237 Np, 85 Sr, 133 Ba, 137 Cs, 60 Co and 226 Ra) and stable radionuclide surrogate metals (Sr, Co, Ir, Re, Ni, Ba, Cs, Nb, Zr, Ru, and Nd) for SPME fibers at the exposure conditions that favor the uptake of HE and FD residues. Our results from radiochemical and mass spectrometric analyses indicate these metals have little measurable affinity for these SPME fibers during conditions that are conducive to HE and FD residue uptake with subsequent analysis by liquid or gas phase chromatography with mass spectrometric detection

Affinity monolith chromatography: A review of general principles and applications.

Science.gov (United States)

Li, Zhao; Rodriguez, Elliott; Azaria, Shiden; Pekarek, Allegra; Hage, David S

2017-11-01

Affinity monolith chromatography, or AMC, is a liquid chromatographic method in which the support is a monolith and the stationary phase is a biological-binding agent or related mimic. AMC has become popular for the isolation of biochemicals, for the measurement of various analytes, and for studying biological interactions. This review will examine the principles and applications of AMC. The materials that have been used to prepare AMC columns will be discussed, which have included various organic polymers, silica, agarose, and cryogels. Immobilization schemes that have been used in AMC will also be considered. Various binding agents and applications that have been reported for AMC will then be described. These applications will include the use of AMC for bioaffinity chromatography, immunoaffinity chromatography, dye-ligand affinity chromatography, and immobilized metal-ion affinity chromatography. The use of AMC with chiral stationary phases and as a tool to characterize biological interactions will also be examined. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Neutron-capture Nucleosynthesis in the First Stars

Science.gov (United States)

Roederer, Ian U.; Preston, George W.; Thompson, Ian B.; Shectman, Stephen A.; Sneden, Christopher

2014-04-01

Recent studies suggest that metal-poor stars enhanced in carbon but containing low levels of neutron-capture elements may have been among the first to incorporate the nucleosynthesis products of the first generation of stars. We have observed 16 stars with enhanced carbon or nitrogen using the MIKE Spectrograph on the Magellan Telescopes at Las Campanas Observatory and the Tull Spectrograph on the Smith Telescope at McDonald Observatory. We present radial velocities, stellar parameters, and detailed abundance patterns for these stars. Strontium, yttrium, zirconium, barium, europium, ytterbium, and other heavy elements are detected. In four stars, these heavy elements appear to have originated in some form of r-process nucleosynthesis. In one star, a partial s-process origin is possible. The origin of the heavy elements in the rest of the sample cannot be determined unambiguously. The presence of elements heavier than the iron group offers further evidence that zero-metallicity rapidly rotating massive stars and pair instability supernovae did not contribute substantial amounts of neutron-capture elements to the regions where the stars in our sample formed. If the carbon- or nitrogen-enhanced metal-poor stars with low levels of neutron-capture elements were enriched by products of zero-metallicity supernovae only, then the presence of these heavy elements indicates that at least one form of neutron-capture reaction operated in some of the first stars. This paper includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile, and The McDonald Observatory of The University of Texas at Austin.

Capturing near-Earth asteroids around Earth

Science.gov (United States)

Hasnain, Zaki; Lamb, Christopher A.; Ross, Shane D.

2012-12-01

The list of detected near-Earth asteroids (NEAs) is constantly growing. NEAs are likely targets for resources to support space industrialization, as they may be the least expensive source of certain needed raw materials. The limited supply of precious metals and semiconducting elements on Earth may be supplemented or even replaced by the reserves floating in the form of asteroids around the solar system. Precious metals make up a significant fraction NEAs by mass, and even one metallic asteroid of ˜1km size and fair enrichment in platinum-group metals would contain twice the tonnage of such metals already harvested on Earth. There are ˜1000 NEAs with a diameter of greater than 1 km. Capturing these asteroids around the Earth would expand the mining industry into an entirely new dimension. Having such resources within easy reach in Earth's orbit could provide an off-world environmentally friendly remedy for impending terrestrial shortages, especially given the need for raw materials in developing nations. In this paper, we develop and implement a conceptually simple algorithm to determine trajectory characteristics necessary to move NEAs into capture orbits around the Earth. Altered trajectories of asteroids are calculated using an ephemeris model. Only asteroids of eccentricity less than 0.1 have been studied and the model is restricted to the ecliptic plane for simplicity. We constrain the time of retrieval to be 10 years or less, based on considerations of the time to return on investment. For the heliocentric phase, constant acceleration is assumed. The acceleration required for transporting these asteroids from their undisturbed orbits to the sphere of influence of the Earth is the primary output, along with the impulse or acceleration necessary to effect capture to a bound orbit once the Earth's sphere of influence is reached. The initial guess for the constant acceleration is provided by a new estimation method, similar in spirit to Edelbaum's. Based on the

Process for the enhanced capture of heavy metal emissions

Science.gov (United States)

Biswas, Pratim; Wu, Chang-Yu

2001-01-01

This invention is directed to a process for forming a sorbent-metal complex. The process includes oxidizing a sorbent precursor and contacting the sorbent precursor with a metallic species. The process further includes chemically reacting the sorbent precursor and the metallic species, thereby forming a sorbent-metal complex. In one particular aspect of the invention, at least a portion of the sorbent precursor is transformed into sorbent particles during the oxidation step. These sorbent particles then are contacted with the metallic species and chemically reacted with the metallic species, thereby forming a sorbent-metal complex. Another aspect of the invention is directed to a process for forming a sorbent metal complex in a combustion system. The process includes introducing a sorbent precursor into a combustion system and subjecting the sorbent precursor to an elevated temperature sufficient to oxidize the sorbent precursor and transform the sorbent precursor into sorbent particles. The process further includes contacting the sorbent particles with a metallic species and exposing the sorbent particles and the metallic species to a complex-forming temperature whereby the metallic species reacts with the sorbent particles thereby forming a sorbent-metal complex under UV irradiation.

Quantifying high-affinity binding of hydrophobic ligands by isothermal titration calorimetry.

Science.gov (United States)

Krainer, Georg; Broecker, Jana; Vargas, Carolyn; Fanghänel, Jörg; Keller, Sandro

2012-12-18

A fast and reliable quantification of the binding thermodynamics of hydrophobic high-affinity ligands employing a new calorimetric competition experiment is described. Although isothermal titration calorimetry is the method of choice for a quantitative characterization of intermolecular interactions in solution, a reliable determination of a dissociation constant (K(D)) is typically limited to the range 100 μM > K(D) > 1 nM. Interactions displaying higher or lower K(D) values can be assessed indirectly, provided that a suitable competing ligand is available whose K(D) falls within the directly accessible affinity window. This established displacement assay, however, requires the high-affinity ligand to be soluble at high concentrations in aqueous buffer and, consequently, poses serious problems in the study of protein binding involving small-molecule ligands dissolved in organic solvents--a familiar case in many drug-discovery projects relying on compound libraries. The calorimetric competition assay introduced here overcomes this limitation, thus allowing for a detailed thermodynamic description of high-affinity receptor-ligand interactions involving poorly water-soluble compounds. Based on a single titration of receptor into a dilute mixture of the two competing ligands, this competition assay provides accurate and precise values for the dissociation constants and binding enthalpies of both high- and moderate-affinity ligands. We discuss the theoretical background underlying the approach, demonstrate its practical application to metal ion chelation and high-affinity protein-inhibitor interactions, and explore its potential and limitations with the aid of simulations and statistical analyses.

Hirota's solitons in the affine and the conformal affine Toda models

International Nuclear Information System (INIS)

Aratyn, H.; Constantinidis, C.P.; Ferreira, L.A.; Gomes, J.F.; Zimerman, A.H.

1993-01-01

We use Hirota's method formulated as a recursive scheme to construct a complete set of soliton solutions for the affine Toda field theory based on an arbitrary Lie algebra. Our solutions include a new class of solitons connected with two different types of degeneracies encountered in Hirota's perturbation approach. We also derive an universal mass formula for all Hirota's solutions to the affine Toda model valid for all underlying Lie groups. Embedding of the affine Toda model in the conformal affine Toda model plays a crucial role in this analysis. (orig.)

The solutions of affine and conformal affine Toda field theory

International Nuclear Information System (INIS)

Papadopoulos, G.; Spence, B.

1994-02-01

We give new formulations of the solutions of the field equations of the affine Toda and conformal affine Toda theories on a cylinder and two-dimensional Minkowski space-time. These solutions are parameterised in terms of initial data and the resulting covariant phase spaces are diffeomorphic to the Hamiltonian ones. We derive the fundamental Poisson brackets of the parameters of the solutions and give the general static solutions for the affine theory. (authors). 10 refs

APPLICATION OF IMMUNOGLOBULIN-BINDING PROTEINS A, G, L IN THE AFFINITY CHROMATOGRAPHY

Directory of Open Access Journals (Sweden)

О. V. Sviatenko

2014-04-01

Full Text Available Proteins A, G and L are native or recombinant proteins of microbial origin that bind to mammalian immunoglobulins. Preferably recombinant variants of proteins A, G, L are used in biotechnology for affinity sorbents production. Сomparative characteristics of proteins A, G, L and affinity sorbents on the basis of them, advantages and disadvantages of these proteins application as ligands in the affinity chromatography are done. Analysis of proteins A, G, L properties is presented. Binding specificities and affinities of these proteins differ between species and antibody subclass. Protein А has high affinity to human IgG1, IgG2, IgG4, mouse IgG2a, IgG2b, IgG3, goat and sheep IgG2, dog, cat, guinea pig, rabbit IgG. Protein G binds strongly to human, mouse, cow, goat, sheep and rabbit IgG. Protein L has ability of strong binding to immunoglobulin kappa-chains of human, mouse, rat and pig. Expediency of application of affinity chromatography with usage of sorbents on the basis of immobilized proteins A, G, L are shown for isolation and purification of antibodies different classes. Previously mentioned method is used as an alternative to conventional methods of protein purification, such as ion-exchange, hydrophobic interactions, metal affinity chromatography, ethanol precipitation due to simplicity in usage, possibility of one-step purification process, obtaining of proteins high level purity, multiuse at maintenance of proper storage and usage conditions. Affinity sorbents on the basis of immobilized proteins A, G, L are used not only for antibodies purification, but also for extraction of different antibodies fractions from blood serum.

Lectin affinity electrophoresis.

Science.gov (United States)

Kobayashi, Yuka

2014-01-01

An interaction or a binding event typically changes the electrophoretic properties of a molecule. Affinity electrophoresis methods detect changes in the electrophoretic pattern of molecules (mainly macromolecules) that occur as a result of biospecific interactions or complex formation. Lectin affinity electrophoresis is a very effective method for the detection and analysis of trace amounts of glycobiological substances. It is particularly useful for isolating and separating the glycoisomers of target molecules. Here, we describe a sensitive technique for the detection of glycoproteins separated by agarose gel-lectin affinity electrophoresis that uses antibody-affinity blotting. The technique is tested using α-fetoprotein with lectin (Lens culinaris agglutinin and Phaseolus vulgaris agglutinin)-agarose gels.

Construction of flexible metal-organic framework (MOF) papers through MOF growth on filter paper and their selective dye capture.

Science.gov (United States)

Park, Jeehyun; Oh, Moonhyun

2017-09-14

The conjugation of metal-organic frameworks (MOFs) with other materials is an excellent strategy for the production of advanced materials having desired properties and so appropriate applicability. In particular, the integration of MOFs with a flexible paper is expected to form valuable materials in separation technology. Here we report a simple method for the generation of MOF papers through the compact and uniform growth of MOF nanoparticles on the cellulose surface of a carboxymethylated filter paper. The resulting MOF papers show a selective capture ability for negatively charged organic dyes and they can be used for dye separation through simple filtration of a dye solution on the MOF papers. In addition, MOF papers can be reused after a simple washing process without losing their effective dye capture ability.

Blackletter logotypes and metal music

DEFF Research Database (Denmark)

Vestergaard, Vitus

2016-01-01

Text and band logos based on blackletter scripts are a common sight in visual metal music culture such as on album covers. This article develops a framework for analysing the affinity between blackletter script and metal music. The analytical framework includes five themes: genre tradition, relig...

Enzyme activity assay of glycoprotein enzymes based on a boronate affinity molecularly imprinted 96-well microplate.

Science.gov (United States)

Bi, Xiaodong; Liu, Zhen

2014-12-16

Enzyme activity assay is an important method in clinical diagnostics. However, conventional enzyme activity assay suffers from apparent interference from the sample matrix. Herein, we present a new format of enzyme activity assay that can effectively eliminate the effects of the sample matrix. The key is a 96-well microplate modified with molecularly imprinted polymer (MIP) prepared according to a newly proposed method called boronate affinity-based oriented surface imprinting. Alkaline phosphatase (ALP), a glycoprotein enzyme that has been routinely used as an indicator for several diseases in clinical tests, was taken as a representative target enzyme. The prepared MIP exhibited strong affinity toward the template enzyme (with a dissociation constant of 10(-10) M) as well as superb tolerance for interference. Thus, the enzyme molecules in a complicated sample matrix could be specifically captured and cleaned up for enzyme activity assay, which eliminated the interference from the sample matrix. On the other hand, because the boronate affinity MIP could well retain the enzymatic activity of glycoprotein enzymes, the enzyme captured by the MIP was directly used for activity assay. Thus, additional assay time and possible enzyme or activity loss due to an enzyme release step required by other methods were avoided. Assay of ALP in human serum was successfully demonstrated, suggesting a promising prospect of the proposed method in real-world applications.

Lp-dual affine surface area

Science.gov (United States)

Wei, Wang; Binwu, He

2008-12-01

According to the notion of Lp-affine surface area by Lutwak, in this paper, we introduce the concept of Lp-dual affine surface area. Further, we establish the affine isoperimetric inequality and the Blaschke-Santaló inequality for Lp-dual affine surface area. Besides, the dual Brunn-Minkowski inequality for Lp-dual affine surface area is presented.

Ligand-Induced Cross-Linking of Z-Elastin-like Polypeptide-Functionalized E2 Protein Nanoparticles for Enhanced Affinity Precipitation of Antibodies.

Science.gov (United States)

Swartz, Andrew R; Sun, Qing; Chen, Wilfred

2017-05-08

Affinity precipitation is an ideal alternative to chromatography for antibody purification because it combines the high selectivity of an affinity ligand with the operational benefits of precipitation. However, the widespread use of elastin-like polypeptide (ELP) capture scaffolds for antibody purification has been hindered by the high salt concentrations and temperatures necessary for efficient ELP aggregation. In this paper, we employed a tandem approach to enhance ELP aggregation by enlarging the dimension of the capturing scaffold and by creating IgG-triggered scaffold cross-linking. This was accomplished by covalently conjugating the Z-domain-ELP (Z-ELP) capturing scaffold to a 25 nm diameter E2 protein nanocage using Sortase A ligation. We demonstrated the isothermal recovery of IgG in the virtual absence of salt due to the significantly increased scaffold dimension and cross-linking from multivalent IgG-E2 interactions. Because IgG cross-linking is reversible at low pH, it may be feasible to achieve a high yielding IgG purification by isothermal phase separation using a simple pH trigger.

High affinity capture and concentration of quinacrine in polymorphonuclear neutrophils via vacuolar ATPase-mediated ion trapping: Comparison with other peripheral blood leukocytes and implications for the distribution of cationic drugs

Energy Technology Data Exchange (ETDEWEB)

Roy, Caroline; Gagné, Valérie; Fernandes, Maria J.G.; Marceau, François, E-mail: francois.marceau@crchul.ulaval.ca

2013-07-15

Many cationic drugs are concentrated in acidic cell compartments due to low retro-diffusion of the protonated molecule (ion trapping), with an ensuing vacuolar and autophagic cytopathology. In solid tissues, there is evidence that phagocytic cells, e.g., histiocytes, preferentially concentrate cationic drugs. We hypothesized that peripheral blood leukocytes could differentially take up a fluorescent model cation, quinacrine, depending on their phagocytic competence. Quinacrine transport parameters were determined in purified or total leukocyte suspensions at 37 °C. Purified polymorphonuclear leukocytes (PMNLs, essentially neutrophils) exhibited a quinacrine uptake velocity inferior to that of lymphocytes, but a consistently higher affinity (apparent K{sub M} 1.1 vs. 6.3 μM, respectively). However, the vacuolar (V)-ATPase inhibitor bafilomycin A1 prevented quinacrine transport or initiated its release in either cell type. PMNLs capture most of the quinacrine added at low concentrations to fresh peripheral blood leukocytes compared with lymphocytes and monocytes (cytofluorometry). Accumulation of the autophagy marker LC3-II occurred rapidly and at low drug concentrations in quinacrine-treated PMNLs (significant at ≥ 2.5 μM, ≥ 2 h). Lymphocytes contained more LAMP1 than PMNLs, suggesting that the mass of lysosomes and late endosomes is a determinant of quinacrine uptake V{sub max}. PMNLs, however, exhibited the highest capacity for pinocytosis (uptake of fluorescent dextran into endosomes). The selectivity of quinacrine distribution in peripheral blood leukocytes may be determined by the collaboration of a non-concentrating plasma membrane transport mechanism, tentatively identified as pinocytosis in PMNLs, with V-ATPase-mediated concentration. Intracellular reservoirs of cationic drugs are a potential source of toxicity (e.g., loss of lysosomal function in phagocytes). - Highlights: • Quinacrine is concentrated in acidic organelles via V-ATPase-mediated ion

High affinity capture and concentration of quinacrine in polymorphonuclear neutrophils via vacuolar ATPase-mediated ion trapping: Comparison with other peripheral blood leukocytes and implications for the distribution of cationic drugs

International Nuclear Information System (INIS)

Roy, Caroline; Gagné, Valérie; Fernandes, Maria J.G.; Marceau, François

2013-01-01

Many cationic drugs are concentrated in acidic cell compartments due to low retro-diffusion of the protonated molecule (ion trapping), with an ensuing vacuolar and autophagic cytopathology. In solid tissues, there is evidence that phagocytic cells, e.g., histiocytes, preferentially concentrate cationic drugs. We hypothesized that peripheral blood leukocytes could differentially take up a fluorescent model cation, quinacrine, depending on their phagocytic competence. Quinacrine transport parameters were determined in purified or total leukocyte suspensions at 37 °C. Purified polymorphonuclear leukocytes (PMNLs, essentially neutrophils) exhibited a quinacrine uptake velocity inferior to that of lymphocytes, but a consistently higher affinity (apparent K M 1.1 vs. 6.3 μM, respectively). However, the vacuolar (V)-ATPase inhibitor bafilomycin A1 prevented quinacrine transport or initiated its release in either cell type. PMNLs capture most of the quinacrine added at low concentrations to fresh peripheral blood leukocytes compared with lymphocytes and monocytes (cytofluorometry). Accumulation of the autophagy marker LC3-II occurred rapidly and at low drug concentrations in quinacrine-treated PMNLs (significant at ≥ 2.5 μM, ≥ 2 h). Lymphocytes contained more LAMP1 than PMNLs, suggesting that the mass of lysosomes and late endosomes is a determinant of quinacrine uptake V max . PMNLs, however, exhibited the highest capacity for pinocytosis (uptake of fluorescent dextran into endosomes). The selectivity of quinacrine distribution in peripheral blood leukocytes may be determined by the collaboration of a non-concentrating plasma membrane transport mechanism, tentatively identified as pinocytosis in PMNLs, with V-ATPase-mediated concentration. Intracellular reservoirs of cationic drugs are a potential source of toxicity (e.g., loss of lysosomal function in phagocytes). - Highlights: • Quinacrine is concentrated in acidic organelles via V-ATPase-mediated ion trapping

Engineering an antibody with picomolar affinity to DOTA chelates of multiple radionuclides for pretargeted radioimmunotherapy and imaging

Energy Technology Data Exchange (ETDEWEB)

Orcutt, Kelly Davis; Slusarczyk, Adrian L. [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Cieslewicz, Maryelise [Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Ruiz-Yi, Benjamin [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Bhushan, Kumar R. [Division of Hematology/Oncology, Beth Israel Deaconess Medical Center, Boston, MA 02215 (United States); Frangioni, John V. [Division of Hematology/Oncology, Beth Israel Deaconess Medical Center, Boston, MA 02215 (United States); Department of Radiology, Beth Israel Deaconess Medical Center, Boston, MA 02215 (United States); Wittrup, K. Dane, E-mail: wittrup@mit.ed [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Koch Institute for Integrative Cancer Research, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)

2011-02-15

Introduction: In pretargeted radioimmunotherapy (PRIT), a bifunctional antibody is administered and allowed to pre-localize to tumor cells. Subsequently, a chelated radionuclide is administered and captured by cell-bound antibody while unbound hapten clears rapidly from the body. We aim to engineer high-affinity binders to 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) chelates for use in PRIT applications. Methods: We mathematically modeled antibody and hapten pharmacokinetics to analyze hapten tumor retention as a function of hapten binding affinity. Motivated by model predictions, we used directed evolution and yeast surface display to affinity mature the 2D12.5 antibody to DOTA, reformatted as a single chain variable fragment (scFv). Results: Modeling predicts that for high antigen density and saturating bsAb dose, a hapten-binding affinity of 100 pM is needed for near-maximal hapten retention. We affinity matured 2D12.5 with an initial binding constant of about 10 nM to DOTA-yttrium chelates. Affinity maturation resulted in a 1000-fold affinity improvement to biotinylated DOTA-yttrium, yielding an 8.2{+-}1.9 picomolar binder. The high-affinity scFv binds DOTA complexes of lutetium and gadolinium with similar picomolar affinity and indium chelates with low nanomolar affinity. When engineered into a bispecific antibody construct targeting carcinoembryonic antigen, pretargeted high-affinity scFv results in significantly higher tumor retention of a {sup 111}In-DOTA hapten compared to pretargeted wild-type scFv in a xenograft mouse model. Conclusions: We have engineered a versatile, high-affinity, DOTA-chelate-binding scFv. We anticipate it will prove useful in developing pretargeted imaging and therapy protocols to exploit the potential of a variety of radiometals.

[PHEMA/PEI]–Cu(II) based immobilized metal affinity chromatography cryogels: Application on the separation of IgG from human plasma

Energy Technology Data Exchange (ETDEWEB)

Bakhshpour, Monireh; Derazshamshir, Ali; Bereli, Nilay [Department of Chemistry, Biochemistry Division, Hacettepe University, Ankara (Turkey); Elkak, Assem [Laboratory of “Valorisation des Ressources Naturelles et Produits de Santé (VRNPS)”, Doctoral School of Sciences and Technology, Lebanese University, Rafic Hariri University Campus, Hadath (Lebanon); Denizli, Adil, E-mail: denizli@hacettepe.edu [Department of Chemistry, Biochemistry Division, Hacettepe University, Ankara (Turkey)

2016-04-01

The immobilized metal-affinity chromatography (IMAC) has gained significant interest as a widespread separation and purification tool for therapeutic proteins, nucleic acids and other biological molecules. The enormous potential of IMAC for proteins with natural surface exposed-histidine residues and for recombinant proteins with histidine clusters. Cryogels as monolithic materials have recently been proposed as promising chromatographic adsorbents for the separation of biomolecules in downstream processing. In the present study, IMAC cryogels have been synthesized and utilized for the adsorption and separation of immunoglobulin G (IgG) from IgG solution and whole human plasma. For this purpose, Cu(II)-ions were coupled to poly(hydroxyethyl methacrylate) PHEMA using poly(ethylene imine) (PEI) as the chelating ligand. In this study the cryogels formation optimized by the varied proportion of PEI from 1% to 15% along with different amounts of Cu (II) as chelating metal. The prepared cryogels were characterized by scanning electron microscopy, Fourier transform infrared spectroscopy, and thermogravimetric analysis. The [PHEMA/PEI]–Cu(II) cryogels were assayed for their capability to bind the human IgG from aqueous solutions. The IMAC cryogels were found to have high affinity toward human IgG. The adsorption of human IgG was investigated onto the PHEMA/PEI cryogels with (10% PEI) and the concentration of Cu (II) varied as 10, 50, 100 and 150 mg/L. The separation of human IgG was achieved in one purification step at pH 7.4. The maximum adsorption capacity was observed at the [PHEMA/PEI]–Cu(II) (10% PEI) with 72.28 mg/g of human IgG. The purification efficiency and human IgG purity were investigated by sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE). - Highlights: • Cu(II)-ions were coupled to PHEMA using PEI as the chelating ligand. • Cu(II) chelated [PHEMA/PEI] cryogels for IgG separation were produced. • Maximum IgG adsorption capacity

[PHEMA/PEI]–Cu(II) based immobilized metal affinity chromatography cryogels: Application on the separation of IgG from human plasma

International Nuclear Information System (INIS)

Bakhshpour, Monireh; Derazshamshir, Ali; Bereli, Nilay; Elkak, Assem; Denizli, Adil

2016-01-01

The immobilized metal-affinity chromatography (IMAC) has gained significant interest as a widespread separation and purification tool for therapeutic proteins, nucleic acids and other biological molecules. The enormous potential of IMAC for proteins with natural surface exposed-histidine residues and for recombinant proteins with histidine clusters. Cryogels as monolithic materials have recently been proposed as promising chromatographic adsorbents for the separation of biomolecules in downstream processing. In the present study, IMAC cryogels have been synthesized and utilized for the adsorption and separation of immunoglobulin G (IgG) from IgG solution and whole human plasma. For this purpose, Cu(II)-ions were coupled to poly(hydroxyethyl methacrylate) PHEMA using poly(ethylene imine) (PEI) as the chelating ligand. In this study the cryogels formation optimized by the varied proportion of PEI from 1% to 15% along with different amounts of Cu (II) as chelating metal. The prepared cryogels were characterized by scanning electron microscopy, Fourier transform infrared spectroscopy, and thermogravimetric analysis. The [PHEMA/PEI]–Cu(II) cryogels were assayed for their capability to bind the human IgG from aqueous solutions. The IMAC cryogels were found to have high affinity toward human IgG. The adsorption of human IgG was investigated onto the PHEMA/PEI cryogels with (10% PEI) and the concentration of Cu (II) varied as 10, 50, 100 and 150 mg/L. The separation of human IgG was achieved in one purification step at pH 7.4. The maximum adsorption capacity was observed at the [PHEMA/PEI]–Cu(II) (10% PEI) with 72.28 mg/g of human IgG. The purification efficiency and human IgG purity were investigated by sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE). - Highlights: • Cu(II)-ions were coupled to PHEMA using PEI as the chelating ligand. • Cu(II) chelated [PHEMA/PEI] cryogels for IgG separation were produced. • Maximum IgG adsorption capacity

Fundamental and practical studies on high-performance liquid affinity chromatography of biopolymers with novel stationary phases

Energy Technology Data Exchange (ETDEWEB)

Bacolod, M.D.

1992-01-01

Rigid microparticulate stationary phases having surface-bound metal chelating functions were developed and evaluated in high performance metal chelate affinity chromatography of proteins. Silica- and polystyrene-divinylbenzene-based metal chelate sorbents were produced in wide pore and in non-porous type of column packings. A major effort has been placed on development of non-porous highly crosslinked polystyrene-divinylbenzene (PSDVB). These PSDVB microparticles were produced by a two-step swelling polymerization, and exhibited excellent mechanical strength over a wide range of flow-rates and composition used in high performance liquid chromatography (HPLC). Simple and reproducible hydrophilic coatings were developed for the surface modification of hydrophobic PSDVB supports. A tetradentate metal chelating ligand, ethylenediamine-N, N[prime]-diacetic acid (EDDA), was covalently bound to the surface of the various supports. Sorbents having iminodiacetic acid (IDA) metal chelating functions were also evaluated. The hydrophilic character and surface coverage of various stationary phases were assessed chromatographically. Studies concerning the effects of eluent pH as well as the nature and concentration of salts on retention and selectivity with different metal chelate stationary phases having various immobilized metal ions were carried out. Elution schemes were developed for rapid separation of proteins in metal chelate affinity chromatography. EDDA stationary phases in metal forms can be viewed as complementary to IDA stationary phases since they afforded different selectivity and retentivity toward proteins. Hydrophilic PSDVB could be functionalized with IDA or EDDA metal chelating ligands or lectins. The non-porous metal chelate stationary phases afforded rapid separation of proteins by the development of multiple gradient systems, which permitted higher column peak capacity, enabling the separation of a greater number of proteins in a single chromatographic run.

Separations chemistry of toxic metals

International Nuclear Information System (INIS)

Smith, P.; Barr, M.; Barrans, R.

1996-01-01

Sequestering and removing toxic metal ions from their surroundings is an increasingly active area of research and is gaining importance in light of current environmental contamination problems both within the DOE complex and externally. One method of separating metal ions is to complex them to a molecule (a ligand or chelator) which exhibits specific binding affinity for a toxic metal, even in the presence of other more benign metals. This approach makes use of the sometimes subtle differences between toxic and non-toxic metals resulting from variations in size, charge and shape. For example, toxic metals such as chromium, arsenic, and technetium exist in the environment as oxyanions, negatively charged species with a characteristic tetrahedral shape. Other toxic metals such as actinides and heavy metals are positively charged spheres with specific affinities for particular donor atoms such as oxygen (for actinides) and nitrogen (for heavy metals). In most cases the toxic metals are found in the presence of much larger quantities of less toxic metals such as sodium, calcium and iron. The selectivity of the chelators is critical to the goal of removing the toxic metals from their less toxic counterparts. The approach was to build a ligand framework that complements the unique characteristics of the toxic metal (size, charge and shape) while minimizing interactions with non-toxic metals. The authors have designed ligands exhibiting specificity for the target metals; they have synthesized, characterized and tested these ligands; and they have shown that they exhibit the proposed selectivity and cooperative binding effects

Uniform Orientation of Biotinylated Nanobody as an Affinity Binder for Detection of Bacillus thuringiensis (Bt) Cry1Ac Toxin

Science.gov (United States)

Li, Min; Zhu, Min; Zhang, Cunzheng; Liu, Xianjin; Wan, Yakun

2014-01-01

Nanobodies are the smallest natural fragments with useful properties such as high affinity, distinct paratope and high stability, which make them an ideal tool for detecting target antigens. In this study, we generated and characterized nanobodies against the Cry1Ac toxin and applied them in a biotin-streptavidin based double antibodies (nanobodies) sandwich-ELISA (DAS-ELISA) assay. After immunizing a camel with soluble Cry1Ac toxin, a phage displayed library was constructed to generate Nbs against the Cry1Ac toxin. Through successive rounds of affinity bio-panning, four nanobodies with greatest diversity in CDR3 sequences were obtained. After affinity determination and conjugating to HRP, two nanobodies with high affinity which can recognize different epitopes of the same antigen (Cry1Ac) were selected as capture antibody (Nb61) and detection antibody (Nb44). The capture antibody (Nb61) was biotinylated in vivo for directional immobilization on wells coated with streptavidin matrix. Both results of specificity analysis and thermal stability determination add support for reliability of the following DAS-ELISA with a minimum detection limit of 0.005 μg·mL−1 and a working range 0.010–1.0 μg·mL−1. The linear curve displayed an acceptable correlation coefficient of 0.9976. These results indicated promising applications of nanobodies for detection of Cry1Ac toxin with biotin-streptavidin based DAS-ELISA system. PMID:25474492

Uniform Orientation of Biotinylated Nanobody as an Affinity Binder for Detection of Bacillus thuringiensis (Bt Cry1Ac Toxin

Directory of Open Access Journals (Sweden)

Min Li

2014-12-01

Full Text Available Nanobodies are the smallest natural fragments with useful properties such as high affinity, distinct paratope and high stability, which make them an ideal tool for detecting target antigens. In this study, we generated and characterized nanobodies against the Cry1Ac toxin and applied them in a biotin-streptavidin based double antibodies (nanobodies sandwich-ELISA (DAS-ELISA assay. After immunizing a camel with soluble Cry1Ac toxin, a phage displayed library was constructed to generate Nbs against the Cry1Ac toxin. Through successive rounds of affinity bio-panning, four nanobodies with greatest diversity in CDR3 sequences were obtained. After affinity determination and conjugating to HRP, two nanobodies with high affinity which can recognize different epitopes of the same antigen (Cry1Ac were selected as capture antibody (Nb61 and detection antibody (Nb44. The capture antibody (Nb61 was biotinylated in vivo for directional immobilization on wells coated with streptavidin matrix. Both results of specificity analysis and thermal stability determination add support for reliability of the following DAS-ELISA with a minimum detection limit of 0.005 μg·mL−1 and a working range 0.010–1.0 μg·mL−1. The linear curve displayed an acceptable correlation coefficient of 0.9976. These results indicated promising applications of nanobodies for detection of Cry1Ac toxin with biotin-streptavidin based DAS-ELISA system.

Copper tolerance mediated by polyphosphate degradation and low-affinity inorganic phosphate transport system in Escherichia coli

OpenAIRE

Grillo-Puertas, Mariana; Schurig-Briccio, Lici Ariane; Rodríguez-Montelongo, Luisa; Rintoul, María Regina; Rapisarda, Viviana Andrea

2014-01-01

Background Metal tolerance in bacteria has been related to polyP in a model in which heavy metals stimulate the polymer hydrolysis, forming metal-phosphate complexes that are exported. As previously described in our laboratory, Escherichia coli cells grown in media containing a phosphate concentration >37 mM maintained an unusually high polyphosphate (polyP) level in stationary phase. The aim of the present work was to evaluate the influence of polyP levels as the involvement of low-affinity ...

Method and system for capturing carbon dioxide and/or sulfur dioxide from gas stream

Science.gov (United States)

Chang, Shih-Ger; Li, Yang; Zhao, Xinglei

2014-07-08

The present invention provides a system for capturing CO.sub.2 and/or SO.sub.2, comprising: (a) a CO.sub.2 and/or SO.sub.2 absorber comprising an amine and/or amino acid salt capable of absorbing the CO.sub.2 and/or SO.sub.2 to produce a CO.sub.2- and/or SO.sub.2-containing solution; (b) an amine regenerator to regenerate the amine and/or amino acid salt; and, when the system captures CO.sub.2, (c) an alkali metal carbonate regenerator comprising an ammonium catalyst capable catalyzing the aqueous alkali metal bicarbonate into the alkali metal carbonate and CO.sub.2 gas. The present invention also provides for a system for capturing SO.sub.2, comprising: (a) a SO.sub.2 absorber comprising aqueous alkali metal carbonate, wherein the alkali metal carbonate is capable of absorbing the SO.sub.2 to produce an alkali metal sulfite/sulfate precipitate and CO.sub.2.

Shape- and morphology-controlled sustainable synthesis of Cu, Co, and in metal organic frameworks with high CO2 capture capacity

KAUST Repository

Sarawade, Pradip; Tan, Hua; Polshettiwar, Vivek

2012-01-01

We studied the effects of various surfactants on the shape and morphology of three metal organic frameworks (MOFs), i.e., Co-MOF, Cu-MOF, and In-MOF, which were synthesized under microwave irradiation. The as-synthesized materials were characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and nitrogen sorption. The effects of microwave irradiation time, temperature, and surfactant template were investigated. The synthetic parameters, including the type of surfactant template and the reaction temperature, played crucial roles in the size, shape, and morphology of the MOF microcrystals. We also evaluated these MOFs as sorbents for capturing CO2. Of the synthesized materials, Cu-MOF demonstrated the highest CO2 capture capacity, even at atmospheric pressure and ambient temperature. © 2012 American Chemical Society.

Shape- and morphology-controlled sustainable synthesis of Cu, Co, and in metal organic frameworks with high CO2 capture capacity

KAUST Repository

Sarawade, Pradip

2012-11-06

We studied the effects of various surfactants on the shape and morphology of three metal organic frameworks (MOFs), i.e., Co-MOF, Cu-MOF, and In-MOF, which were synthesized under microwave irradiation. The as-synthesized materials were characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and nitrogen sorption. The effects of microwave irradiation time, temperature, and surfactant template were investigated. The synthetic parameters, including the type of surfactant template and the reaction temperature, played crucial roles in the size, shape, and morphology of the MOF microcrystals. We also evaluated these MOFs as sorbents for capturing CO2. Of the synthesized materials, Cu-MOF demonstrated the highest CO2 capture capacity, even at atmospheric pressure and ambient temperature. © 2012 American Chemical Society.

Tryptophan tags and de novo designed complementary affinity ligands for the expression and purification of recombinant proteins.

Science.gov (United States)

Pina, Ana Sofia; Carvalho, Sara; Dias, Ana Margarida G C; Guilherme, Márcia; Pereira, Alice S; Caraça, Luciana T; Coroadinha, Ana Sofia; Lowe, Christopher R; Roque, A Cecília A

2016-11-11

A common strategy for the production and purification of recombinant proteins is to fuse a tag to the protein terminal residues and employ a "tag-specific" ligand for fusion protein capture and purification. In this work, we explored the effect of two tryptophan-based tags, NWNWNW and WFWFWF, on the expression and purification of Green Fluorescence Protein (GFP) used as a model fusion protein. The titers obtained with the expression of these fusion proteins in soluble form were 0.11mgml -1 and 0.48mgml -1 for WFWFWF and NWNWNW, respectively. A combinatorial library comprising 64 ligands based on the Ugi reaction was prepared and screened for binding GFP-tagged and non-tagged proteins. Complementary ligands A2C2 and A3C1 were selected for the effective capture of NWNWNW and WFWFWF tagged proteins, respectively, in soluble forms. These affinity pairs displayed 10 6 M -1 affinity constants and Qmax values of 19.11±2.60ugg -1 and 79.39ugg -1 for the systems WFWFWF AND NWNWNW, respectively. GFP fused to the WFWFWF affinity tag was also produced as inclusion bodies, and a refolding-on column strategy was explored using the ligand A4C8, selected from the combinatorial library of ligands but in presence of denaturant agents. Copyright © 2016 Elsevier B.V. All rights reserved.

Polymer−metal organic framework composite films as affinity layer for capacitive sensor devices

NARCIS (Netherlands)

Sachdeva, S.; Gravesteijn, Dirk J; Soccol, D.; Kapteijn, F.; Sudhölter, E.J.R.; Gascon, J.; Smet, de L.C.P.M.

2016-01-01

We report a simple method for sensor development using polymer-MOF composite films. Nanoparticles of NH2-MIL-53(Al) dispersed in a Matrimid polyimide were applied as a thin film on top of capacitive sensor devices with planar electrodes. These drop-cast films act as an affinity layer. Sensing

Polymer-metal organic framework composite films as affinity layer for capacitive sensor devices

NARCIS (Netherlands)

Sachdeva, Sumit; Soccol, Dimitri; Gravesteijn, Dirk J.; Kapteijn, Freek; Sudhölter, E.J.R.; Gascon, Jorge; Smet, de L.C.P.M.

2016-01-01

We report a simple method for sensor development using polymer-
MOF composite films. Nanoparticles of NH2-MIL-53(Al) dispersed in a Matrimid
polyimide were applied as a thin film on top of capacitive sensor devices with planar electrodes. These drop-cast films act as an affinity layer.

Selective removal of heavy metal ions by disulfide linked polymer networks

Energy Technology Data Exchange (ETDEWEB)

Ko, Dongah [Department of Environmental Engineering, Technical University of Denmark, Miljøvej 113, 2800 Kgs. Lyngby (Denmark); Lee, Joo Sung [Graduate School of EEWS, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141 (Korea, Republic of); Patel, Hasmukh A. [Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States); Jakobsen, Mogens H. [Department of Micro and Nano technology, Technical University of Denmark, Ørsteds Plads, 345B, 2800 Kgs. Lyngby (Denmark); Hwang, Yuhoon [Department of Environmental Engineering, Seoul National University of Science and Technology, 232 Gongreung-ro, Nowon-gu, Seoul 01811 (Korea, Republic of); Yavuz, Cafer T. [Graduate School of EEWS, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141 (Korea, Republic of); Hansen, Hans Chr. Bruun [Department of Plant and Environmental Sciences, University of Copenhagen, Frederiksberg, Thorvaldsensvej 40, 1871 Frederiksberg C (Denmark); Andersen, Henrik R., E-mail: henrik@ndersen.net [Department of Environmental Engineering, Technical University of Denmark, Miljøvej 113, 2800 Kgs. Lyngby (Denmark)

2017-06-15

Highlights: • Disulfide/thiol polymer networks are promising as sorbent for heavy metals. • Rapid sorption and high Langmuir affinity constant (a{sub L}) for stormwater treatment. • Selective sorption for copper, cadmium, and zinc in the presence of calcium. • Reusability likely due to structure stability of disulfide linked polymer networks. - Abstract: Heavy metal contaminated surface water is one of the oldest pollution problems, which is critical to ecosystems and human health. We devised disulfide linked polymer networks and employed as a sorbent for removing heavy metal ions from contaminated water. Although the polymer network material has a moderate surface area, it demonstrated cadmium removal efficiency equivalent to highly porous activated carbon while it showed 16 times faster sorption kinetics compared to activated carbon, owing to the high affinity of cadmium towards disulfide and thiol functionality in the polymer network. The metal sorption mechanism on polymer network was studied by sorption kinetics, effect of pH, and metal complexation. We observed that the metal ions–copper, cadmium, and zinc showed high binding affinity in polymer network, even in the presence of competing cations like calcium in water.

A new biotechnology for recovering heavy metal ions from wastewater

International Nuclear Information System (INIS)

Darnall, D.W.; Gabel, A.

1989-01-01

This paper reports that bio-recovery systems has developed a new sorption process for removing toxic metal ions from water. This process is based upon the natural, very strong affinity for biological materials, such as the cell walls of plants and microorganisms, for heavy metal ions such as uranium, cadmium, cobalt, nickel, etc.. Biological materials, primarily algae, have been immobilized in a polymer to produce a biological ion exchange resin, AlgaSORB. The material has a remarkable affinity for heavy metal ions and is capable of concentrating these ions by a factor of may thousand-fold. Additionally, the bound metals can be stripped and recovered from the algal material in a manner similar to conventional resins

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

NARCIS (Netherlands)

Boughlala, Z.; Guerra, C.F.; Bickelhaupt, F.M.

2016-01-01

We have analyzed the structure and bonding of gas-phase Cl X and [HCl X](+) complexes for X+ = H+, CH3+, Li+, and Na+, using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl- and HCl for the various

Multilayer affinity adsorption of albumin on polymer brushes modified membranes in a continuous-flow system.

Science.gov (United States)

Hu, Meng-Xin; Li, Xiang; Li, Ji-Nian; Huang, Jing-Jing; Ren, Ge-Rui

2018-02-23

Polymer brushes modified surfaces have been widely used for protein immobilization and isolation. Modification of membranes with polymer brushes increases the surface concentration of affinity ligands used for protein binding. Albumin is one of the transporting proteins and shows a high affinity to bile acids. In this work, the modified membranes with cholic acid-containing polymer brushes can be facilely prepared by the immobilization of cholic acid on the poly(2-hydroxyethyl methacrylate) grafted microporous polypropylene membranes (MPPMs) for affinity adsorption of albumin. ATR/FT-IR and X-ray photoelectron spectroscopy were used to characterize the chemical composition of the modified membranes. Water contact angle measurements were used to analyze the hydrophilic/hydrophobic properties of the membrane surface. The modified MPPMs show a high affinity to albumin and have little non-specific adsorption of hemoglobin. The dynamic binding capacity of albumin in the continous-flow system increases with the cycle number and feed rate as the binding degree of cholic acid is moderate. The highest binding capacity of affinity membranes is about 52.49 g/m 2 membrane, which is about 24 times more than the monolayer binding capacity. These results reveal proteins could be captured in multilayers by the polymer brushes containing affinity ligands similar to the polymer brushes containing ion-exchange groups, which open up the potential of the polymer brushes containing affinity ligands in protein or another components separation. And the cholic acid containing polymer brushes modified membranes has the promising potential for albumin separation and purification rapidly from serum or fermented solution in medical diagnosis and bioseparation. Copyright © 2018 Elsevier B.V. All rights reserved.

Doped phosphorene for hydrogen capture: A DFT study

Science.gov (United States)

Zhang, Hong-ping; Hu, Wei; Du, Aijun; Lu, Xiong; Zhang, Ya-ping; Zhou, Jian; Lin, Xiaoyan; Tang, Youhong

2018-03-01

Hydrogen capture and storage is the core of hydrogen energy application. With its high specific surface area, direct bandgap, and variety of potential applications, phosphorene has attracted much research interest. In this study, density functional theory (DFT) is utilized to study the interactions between doped phosphorenes and hydrogen molecules. The effects of different dopants and metallic or nonmetallic atoms on phosphorene/hydrogen interactions is systematically studied by adsorption energy, electron density difference, partial density of states analysis, and Hirshfeld population. Our results indicate that the metallic dopants Pt, Co, and Ni can help to improve the hydrogen capture ability of phosphorene, whereas the nonmetallic dopants have no effect on it. Among the various metallic dopants, Pt performs very differently, such that it can help to dissociate H2 on phosphorene. Specified doped phosphorene could be a promising candidate for hydrogen storage, with behaviors superior to those of intrinsic graphene sheet.

Comment on: Negative ions, molecular electron affinity and orbital structure of cata-condensed polycyclic aromatic hydrocarbons by Rustem V. Khatymov, Mars V. Muftakhov and Pavel V. Shchukin.

Science.gov (United States)

Chen, Edward S; Chen, Edward C M

2018-02-15

The anion mass spectral lifetimes for several aromatic hydrocarbons reported in the subject article were related to significantly different electron affinities. The different values are rationalized using negative ion mass spectral data. Electron affinities for polycyclic aromatic hydrocarbons are reported from the temperature dependence of unpublished electron capture detector data. These are compared with published values and the largest values are assigned to the ground state. The ground state adiabatic electron affinities: (eV) pentacene, 1.41 (3); tetracene, 1.058 (5); benz(a)pyrene, 0.82 (4); benz(a) anthracene, 0.69 (2) anthracene, 0.68 (2); and pyrene, 0.59 (1) are used to assign excited state adiabatic electron affinities: (eV) tetracene: 0.88 (4); anthracene 0.53 (1); pyrene, 0.41 (1); benz(a)anthracene, 0.39 (10); chrysene, 0.32 (1); and phenanthrene, 0.12 (2) and ground state adiabatic electron affinities: (eV) dibenz(a,j)anthracene, 0.69 (3); dibenz(a,h)anthracene, 0.68 (3); benz(e)pyrene, 0.60 (3); and picene, 0.59 (3) from experimental data. The lifetime of benz(a)pyrene is predicted to be larger than 150 μs and for benzo(c)phenanthrene and picene about 40 μs, from ground state adiabatic electron affinities. The assignments of adiabatic electron affinities of aromatic hydrocarbons determined from electron capture detector and mass spectrometric data to ground and excited states are supported by constant electronegativities. A set of consistent ground state adiabatic electron affinities for 15 polycyclic aromatic hydrocarbons is related to lifetimes from the subject article. Copyright © 2017 John Wiley & Sons, Ltd.

Continuous affine processes

DEFF Research Database (Denmark)

Buchardt, Kristian

2016-01-01

Affine processes possess the property that expectations of exponential affine transformations are given by a set of Riccati differential equations, which is the main feature of this popular class of processes. In this paper we generalise these results for expectations of more general transformati...

Affinity in electrophoresis.

Science.gov (United States)

Heegaard, Niels H H

2009-06-01

The journal Electrophoresis has greatly influenced my approaches to biomolecular affinity studies. The methods that I have chosen as my main tools to study interacting biomolecules--native gel and later capillary zone electrophoresis--have been the topic of numerous articles in Electrophoresis. Below, the role of the journal in the development and dissemination of these techniques and applications reviewed. Many exhaustive reviews on affinity electrophoresis and affinity CE have been published in the last few years and are not in any way replaced by the present deliberations that are focused on papers published by the journal.

Device of capturing for radioactive corrosion products

International Nuclear Information System (INIS)

Ohara, Atsushi; Fukushima, Kimichika.

1984-01-01

Purpose: To increase the area of contact between the capturing materials for the radioactive corrosion products contained in the coolants and the coolants by producing stirred turbulent flows in the coolant flow channel of LMFBR type reactors. Constitution: Constituent materials for the nuclear fuel elements or the reactor core structures are activated under the neutron irradiation, corroded and transferred into the coolants. While capturing devices made of pure metal nickel are used for the elimination of the corrosion products, since the coolants form laminar flows due to the viscosity thereof near the surface of the capturing materials, the probability that the corrosion products in the coolants flowing through the middle portion of the channel contact the capturing materials is reduced. In this invention, rotating rolls and flow channels in which the balls are rotated are disposed at the upstream of the capturing device to forcively disturb the flow of the liquid sodium, whereby the radioactive corrosion products can effectively be captured. (Kamimura, M.)

The metric-affine gravitational theory as the gauge theory of the affine group

International Nuclear Information System (INIS)

Lord, E.A.

1978-01-01

The metric-affine gravitational theory is shown to be the gauge theory of the affine group, or equivalently, the gauge theory of the group GL(4,R) of tetrad deformations in a space-time with a locally Minkowskian metric. The identities of the metric-affine theory, and the relationship between them and those of general relativity and Sciama-Kibble theory, are derived. (Auth.)

Protein-phosphotyrosine proteome profiling by superbinder-SH2 domain affinity purification mass spectrometry, sSH2-AP-MS.

Science.gov (United States)

Tong, Jiefei; Cao, Biyin; Martyn, Gregory D; Krieger, Jonathan R; Taylor, Paul; Yates, Bradley; Sidhu, Sachdev S; Li, Shawn S C; Mao, Xinliang; Moran, Michael F

2017-03-01

Recently, "superbinder" SH2 domain variants with three amino acid substitutions (sSH2) were reported to have 100-fold or greater affinity for protein-phosphotyrosine (pY) than natural SH2 domains. Here we report a protocol in which His-tagged Src sSH2 efficiently captures pY-peptides from protease-digested HeLa cell total protein extracts. Affinity purification of pY-peptides by this method shows little bias for pY-proximal amino acid sequences, comparable to that achieved by using antibodies to pY, but with equal or higher yield. Superbinder-SH2 affinity purification mass spectrometry (sSH2-AP-MS) therefore provides an efficient and economical approach for unbiased pY-directed phospho-proteome profiling without the use of antibodies. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical partitioning of heavy metals in suspended particulates of Tajan River

International Nuclear Information System (INIS)

Nikoosepehr, E.

2002-01-01

In this investigation samples of river water sediments were collected at Takam bridge in Tajan River. In order to evaluate various chemical bonds ( loosely bonded ions, sulphides and organics), 120 A A S reading on Zn, Mn, Ni was carried out. The results indicates that Zn and Ni have more affinity towards sulphides while Cu and Mn are rather concentrated in loosely bonded ions. We have found out the following trends: Affinity of metals in loosely bonded ions in 63 and 40 μm fraction in Mn>Cu>Ni>Zn. Affinity of metals in organic bonds in 63 and 40 μm fraction is Zn>Ni>Mn>Cu and Zn>Ni>Cu>Mn respectively. It should be pointed out that metals do not show any regular pattern with sulphides: however in 63 μm fraction the trend is Zn>Ni>Cu>Mn

Negative pion capture in chemical compounds

International Nuclear Information System (INIS)

Butsev, V.S.; Chultem, D.; Gavrilov, Yu.K.; Ganzorig, Dz.; Norseev, Yu.V.; Presperin, V.

1976-01-01

The results are reported of an experiment of determination of the probability of capture of resting negative pions by iodine nuclei in alkali metal iodides (LiI, NaI, KI, RbI, CsI). The yield of an isomer sup(116m)(Sb/8 - ) with a high spin number, formed in the reaction 127 I(π - , lp 10n) allows to determine the relative probability of the nuclear capture of pions in the above compounds. The results obrained are compared with the predictions of the Fermi-Teller Z-law

A Generalized Affine Isoperimetric Inequality

OpenAIRE

Chen, Wenxiong; Howard, Ralph; Lutwak, Erwin; Yang, Deane; Zhang, Gaoyong

2004-01-01

A purely analytic proof is given for an inequality that has as a direct consequence the two most important affine isoperimetric inequalities of plane convex geometry: The Blaschke-Santalo inequality and the affine isoperimetric inequality of affine differential geometry.

Fatty acid and drug binding to a low-affinity component of human serum albumin, purified by affinity chromatography

DEFF Research Database (Denmark)

Vorum, H; Pedersen, A O; Honoré, B

1992-01-01

Binding equilibria for decanoate to a defatted, commercially available human serum albumin preparation were investigated by dialysis exchange rate determinations. The binding isotherm could not be fitted by the general binding equation. It was necessary to assume that the preparation was a mixture...... of two albumin components about 40% of the albumin having high affinity and about 60% having low affinity. By affinity chromatography we succeeded in purifying the low-affinity component from the mixture. The high-affinity component, however, could not be isolated. We further analyzed the fatty acid...... and drug binding abilities of the low-affinity component. The fatty acids decanoate, laurate, myristate and palmitate were bound with higher affinity to the mixture than to the low-affinity component. Diazepam was bound with nearly the same affinity to the low-affinity component as to the albumin mixture...

Lp-mixed affine surface area

Science.gov (United States)

Wang, Weidong; Leng, Gangsong

2007-11-01

According to the three notions of mixed affine surface area, Lp-affine surface area and Lp-mixed affine surface area proposed by Lutwak, in this article, we give the concept of ith Lp-mixed affine surface area such that the first and second notions of Lutwak are its special cases. Further, some Lutwak's results are extended associated with this concept. Besides, applying this concept, we establish an inequality for the volumes and dual quermassintegrals of a class of star bodies.

Selective removal of heavy metal ions by disulfide linked polymer networks

DEFF Research Database (Denmark)

Ko, Dongah; Sung Lee, Joo; Patel, Hasmukh A.

2017-01-01

Heavy metal contaminated surface water is one of the oldest pollution problems, which is critical to ecosystems and human health. We devised disulfide linked polymer networks and employed as a sorbent for removing heavy metal ions from contaminated water. Although the polymer network material has...... a moderate surface area, it demonstrated cadmium removal efficiency equivalent to highly porous activated carbon while it showed 16 times faster sorption kinetics compared to activated carbon, owing to the high affinity of cadmium towards disulfide and thiol functionality in the polymer network. The metal...... sorption mechanism on polymer network was studied by sorption kinetics, effect of pH, and metal complexation. We observed that the metal ions―copper, cadmium, and zinc showed high binding affinity in polymer network, even in the presence of competing cations like calcium in water....

Incorporation of Alkylamine into Metal-Organic Frameworks through a Brønsted Acid-Base Reaction for CO2 Capture.

Science.gov (United States)

Li, Hao; Wang, Kecheng; Feng, Dawei; Chen, Ying-Pin; Verdegaal, Wolfgang; Zhou, Hong-Cai

2016-10-06

The escalating atmospheric CO 2 concentration is one of the most urgent environmental concerns of our age. To effectively capture CO 2 , various materials have been studied. Among them, alkylamine-modified metal-organic frameworks (MOFs) are considered to be promising candidates. In most cases, alkylamine molecules are integrated into MOFs through the coordination bonds formed between open metal sites (OMSs) and amine groups. Thus, the alkylamine density, as well as the corresponding CO 2 uptake in MOFs, are severely restricted by the density of OMSs. To overcome this limit, other approaches to incorporating alkylamine into MOFs are highly desired. We have developed a new method based on Brønsted acid-base reaction to tether alkylamines into Cr-MIL-101-SO 3 H for CO 2 capture. A systematic optimization of the amine tethering process was also conducted to maximize the CO 2 uptake of the modified MOF. Under the optimal amine tethering condition, the obtained tris(2-aminoethyl)amine-functionalized Cr-MIL-101-SO 3 H (Cr-MIL-101-SO 3 H-TAEA) has a cyclic CO 2 uptake of 2.28 mmol g -1 at 150 mbar and 40 °C, and 1.12 mmol g -1 at 0.4 mbar and 20 °C. The low-cost starting materials and simple synthetic procedure for the preparation of Cr-MIL-101-SO 3 H-TAEA suggest that it has the potential for large-scale production and practical applications. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Response surface methodology optimization of partitioning of xylanase form Aspergillus Niger by metal affinity polymer-salt aqueous two-phase systems.

Science.gov (United States)

Fakhari, Mohamad Ali; Rahimpour, Farshad; Taran, Mojtaba

2017-09-15

Aqueous two phase affinity partitioning system using metal ligands was applied for partitioning and purification of xylanase produced by Aspergillus Niger. To minimization the number of experiments for the design parameters and develop predictive models for optimization of the purification process, response surface methodology (RSM) with a face-centered central composite design (CCF) has been used. Polyethylene glycol (PEG) 6000 was activated using epichlorohydrin, covalently linked to iminodiacetic acid (IDA), and the specific metal ligand Cu was attached to the polyethylene glycol-iminodiacetic acid (PEG-IDA). The influence of some experimental variables such as PEG (10-18%w/w), sodium sulfate (8-12%), PEG-IDA-Cu 2+ concentration (0-50% w/w of total PEG), pH of system (4-8) and crude enzyme loading (6-18%w/w) on xylanase and total protein partitioning coefficient, enzyme yield and enzyme specific activity were systematically evaluated. Two optimal point with high enzyme partitioning factor 10.97 and yield 79.95 (including 10% PEG, 12% Na 2 SO 4 , 50% ligand, pH 8 and 6% crude enzyme loading) and high specific activity in top phase 42.21 (including 14.73% PEG, 8.02% Na 2 SO 4 , 28.43% ligand, pH 7.7 and 6.08% crude enzyme loading) were attained. The adequacy of the RSM models was verified by a good agreement between experimental and predicted results. Copyright © 2017 Elsevier B.V. All rights reserved.

Single-experiment displacement assay for quantifying high-affinity binding by isothermal titration calorimetry.

Science.gov (United States)

Krainer, Georg; Keller, Sandro

2015-04-01

Isothermal titration calorimetry (ITC) is the gold standard for dissecting the thermodynamics of a biomolecular binding process within a single experiment. However, reliable determination of the dissociation constant (KD) from a single titration is typically limited to the range 100 μM>KD>1 nM. Interactions characterized by a lower KD can be assessed indirectly by so-called competition or displacement assays, provided that a suitable competitive ligand is available whose KD falls within the directly accessible window. However, this protocol is limited by the fact that it necessitates at least two titrations to characterize one high-affinity inhibitor, resulting in considerable consumption of both sample material and time. Here, we introduce a fast and efficient ITC displacement assay that allows for the simultaneous characterization of both a high-affinity ligand and a moderate-affinity ligand competing for the same binding site on a receptor within a single experiment. The protocol is based on a titration of the high-affinity ligand into a solution containing the moderate-affinity ligand bound to the receptor present in excess. The resulting biphasic binding isotherm enables accurate and precise determination of KD values and binding enthalpies (ΔH) of both ligands. We discuss the theoretical background underlying the approach, demonstrate its practical application to metal ion chelation, explore its potential and limitations with the aid of simulations and statistical analyses, and elaborate on potential applications to protein-inhibitor interactions. Copyright © 2014 Elsevier Inc. All rights reserved.

Mapping Affinities in Academic Organizations

Directory of Open Access Journals (Sweden)

Dario Rodighiero

2018-02-01

Full Text Available Scholarly affinities are one of the most fundamental hidden dynamics that drive scientific development. Some affinities are actual, and consequently can be measured through classical academic metrics such as co-authoring. Other affinities are potential, and therefore do not leave visible traces in information systems; for instance, some peers may share interests without actually knowing it. This article illustrates the development of a map of affinities for academic collectives, designed to be relevant to three audiences: the management, the scholars themselves, and the external public. Our case study involves the School of Architecture, Civil and Environmental Engineering of EPFL, hereinafter ENAC. The school consists of around 1,000 scholars, 70 laboratories, and 3 institutes. The actual affinities are modeled using the data available from the information systems reporting publications, teaching, and advising scholars, whereas the potential affinities are addressed through text mining of the publications. The major challenge for designing such a map is to represent the multi-dimensionality and multi-scale nature of the information. The affinities are not limited to the computation of heterogeneous sources of information; they also apply at different scales. The map, thus, shows local affinities inside a given laboratory, as well as global affinities among laboratories. This article presents a graphical grammar to represent affinities. Its effectiveness is illustrated by two actualizations of the design proposal: an interactive online system in which the map can be parameterized, and a large-scale carpet of 250 square meters. In both cases, we discuss how the materiality influences the representation of data, in particular the way key questions could be appropriately addressed considering the three target audiences: the insights gained by the management and their consequences in terms of governance, the understanding of the scholars’ own

Flexible Molybdenum Electrodes towards Designing Affinity Based Protein Biosensors.

Science.gov (United States)

Kamakoti, Vikramshankar; Panneer Selvam, Anjan; Radha Shanmugam, Nandhinee; Muthukumar, Sriram; Prasad, Shalini

2016-07-18

Molybdenum electrode based flexible biosensor on porous polyamide substrates has been fabricated and tested for its functionality as a protein affinity based biosensor. The biosensor performance was evaluated using a key cardiac biomarker; cardiac Troponin-I (cTnI). Molybdenum is a transition metal and demonstrates electrochemical behavior upon interaction with an electrolyte. We have leveraged this property of molybdenum for designing an affinity based biosensor using electrochemical impedance spectroscopy. We have evaluated the feasibility of detection of cTnI in phosphate-buffered saline (PBS) and human serum (HS) by measuring impedance changes over a frequency window from 100 mHz to 1 MHz. Increasing changes to the measured impedance was correlated to the increased dose of cTnI molecules binding to the cTnI antibody functionalized molybdenum surface. We achieved cTnI detection limit of 10 pg/mL in PBS and 1 ng/mL in HS medium. The use of flexible substrates for designing the biosensor demonstrates promise for integration with a large-scale batch manufacturing process.

Killing effect of carboranyl uridine on boron neutron capture reaction

International Nuclear Information System (INIS)

Takagaki, M.; Oda, Y.; Zhang, Z.

1994-01-01

This paper deals with the killing effect of carboranyl uridine (CU) on thermal neutron capture reaction in cultured glioma cell line (C6). The tumoricidal effect of CU for boron neutron capture therapy in the cultured cell system is presented. To assess the uptake of CU, the number of germ cells was determined by comparing protein concentrations of C6 cells in vitro with that of intracranially transplanted C6 tumor cells in vivo. To assess tumoricidal effects of CU, human glioma cells (T98G), containing 25 ppm natural boron of CU, were irradiated with various doses of thermal neutrons at a constant fluence rate. The uptake and killing effects of mercaptoboron and boric acid were also investigated as controls. Subcellular boron concentrations confirmed the selective affinity to the nucleic acid synthesis. CU was found to have an affinity to nucleic acid synthesis and to be accumulated into nucleus of tumor cells. The irradiation dose which yielded 37% survival rate in the case of CU and control were 3.78+12E nvt and 5.80+12E nvt, respectively. The killing effect of CU was slightly higher than that of B-SH or BA. The effective way of CU injection should be further studied to obtain the uniform CU uptake in tumor cells. (N.K.)

Basic evaluation of 67Ga labeled digoxin derivative as a metal-labeled bifunctional radiopharmaceutical

International Nuclear Information System (INIS)

Fujibayashi, Yasuhisa; Konishi, Junji; Takemura, Yasutaka; Taniuchi, Hideyuki; Iijima, Naoko; Yokoyama, Akira.

1993-01-01

To develop metal-labeled digoxin radiopharmaceuticals with affinity with anti-digoxin antibody as well as Na + , K + -ATPase, a digoxin derivative conjugated with deferoxamine was synthesized. The derivative had a high binding affinity with 67 Ga at deferoxamine introduced to the terminal sugar ring of digoxin. The 67 Ga labeled digoxin derivative showed enough in vitro binding affinity and selectivity to anti-digoxin antibody as well as Na + , K + -ATPase. The 67 Ga labeled digoxin derivative is considered to be a potential metal-labeled bifunctional radiopharmaceutical for digoxin RIA as well as myocardial Na + , K + -ATPase imaging. (author)

A new BODIPY/nanoparticle/Ni affinity system for binding of cytochrome c

Energy Technology Data Exchange (ETDEWEB)

Maltas, Esra, E-mail: maltasesra@gmail.com [Selcuk University, Faculty of Science, Department of Chemistry, 42075 Konya (Turkey); Selcuk University, Faculty of Science, Department of Biochemistry, 42075 Konya (Turkey); Kursunlu, Ahmed Nuri [Selcuk University, Faculty of Science, Department of Chemistry, 42075 Konya (Turkey); Arslan, Gulsin [Selcuk University, Faculty of Science, Department of Biochemistry, 42075 Konya (Turkey); Selcuk University, Advanced Research Technology and Application Center, 42075 Konya (Turkey); Ozmen, Mustafa [Selcuk University, Faculty of Science, Department of Chemistry, 42075 Konya (Turkey); Selcuk University, Advanced Research Technology and Application Center, 42075 Konya (Turkey)

2015-09-15

Highlights: • BODIPY was synthesized, and then attached to magnetic nanoparticles. • Ni(II) ions were chelated on prepared material. • The binding of cytochrome c to obtained material was studied. - Abstract: In this study, 3,5-{Bis[4,4-difluoro, 8-(2,6-diethyl, 1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene)]}benzoylchloride (BODIPY) was synthesized for the improving of a new immobilized metal affinity supporting material. Firstly, the synthesized BODIPY was immobilized on iron oxide superparamagnetic nanoparticles (SPIONs) and then, Ni(II) ions were chelated with the active terminals of BODIPY on nanoparticles surfaces to prepare an immobilized metal affinity (IMA) adsorbent for protein adsorption. The amount of BODIPY coated on SPIONs was about 29.7 μM at 10 mg nanoparticles. 738 μmol of Ni(II) ions were loaded to 10 mg of the SPIONs/BODIPY. The binding amount of cytochrome c was found to be 170 μg to the SPIONs/BODIPY/Ni at pH 7.4. The binding amount of the molecules on SPIONs was analyzed by using UV–vis, fluorescence and atomic absorption spectroscopy. The characterization of the prepared surfaces was performed by FT-IR, SEM and TEM.

Ferromagnetic Bare Metal Stent for Endothelial Cell Capture and Retention.

Science.gov (United States)

Uthamaraj, Susheil; Tefft, Brandon J; Hlinomaz, Ota; Sandhu, Gurpreet S; Dragomir-Daescu, Dan

2015-09-18

Rapid endothelialization of cardiovascular stents is needed to reduce stent thrombosis and to avoid anti-platelet therapy which can reduce bleeding risk. The feasibility of using magnetic forces to capture and retain endothelial outgrowth cells (EOC) labeled with super paramagnetic iron oxide nanoparticles (SPION) has been shown previously. But this technique requires the development of a mechanically functional stent from a magnetic and biocompatible material followed by in-vitro and in-vivo testing to prove rapid endothelialization. We developed a weakly ferromagnetic stent from 2205 duplex stainless steel using computer aided design (CAD) and its design was further refined using finite element analysis (FEA). The final design of the stent exhibited a principal strain below the fracture limit of the material during mechanical crimping and expansion. One hundred stents were manufactured and a subset of them was used for mechanical testing, retained magnetic field measurements, in-vitro cell capture studies, and in-vivo implantation studies. Ten stents were tested for deployment to verify if they sustained crimping and expansion cycle without failure. Another 10 stents were magnetized using a strong neodymium magnet and their retained magnetic field was measured. The stents showed that the retained magnetism was sufficient to capture SPION-labeled EOC in our in-vitro studies. SPION-labeled EOC capture and retention was verified in large animal models by implanting 1 magnetized stent and 1 non-magnetized control stent in each of 4 pigs. The stented arteries were explanted after 7 days and analyzed histologically. The weakly magnetic stents developed in this study were capable of attracting and retaining SPION-labeled endothelial cells which can promote rapid healing.

Affine field theories

International Nuclear Information System (INIS)

Cadavid, A.C.

1989-01-01

The author constructs a non-Abelian field theory by gauging a Kac-Moody algebra, obtaining an infinite tower of interacting vector fields and associated ghosts, that obey slightly modified Feynman rules. She discusses the spontaneous symmetry breaking of such theory via the Higgs mechanism. If the Higgs particle lies in the Cartan subalgebra of the Kac-Moody algebra, the previously massless vectors acquire a mass spectrum that is linear in the Kac-Moody index and has additional fine structure depending on the associated Lie algebra. She proceeds to show that there is no obstacle in implementing the affine extension of supersymmetric Yang-Mills theories. The result is valid in four, six and ten space-time dimensions. Then the affine extension of supergravity is investigated. She discusses only the loop algebra since the affine extension of the super-Poincare algebra appears inconsistent. The construction of the affine supergravity theory is carried out by the group manifold method and leads to an action describing infinite towers of spin 2 and spin 3/2 fields that interact subject to the symmetries of the loop algebra. The equations of motion satisfy the usual consistency check. Finally, she postulates a theory in which both the vector and scalar fields lie in the loop algebra of SO(3). This theory has an expanded soliton sector, and corresponding to the original 't Hooft-Polyakov solitonic solutions she now finds an infinite family of exact, special solutions of the new equations. She also proposes a perturbation method for obtaining an arbitrary solution of those equations for each level of the affine index

A protein engineered to bind uranyl selectively and with femtomolar affinity

Science.gov (United States)

Zhou, Lu; Bosscher, Mike; Zhang, Changsheng; Özçubukçu, Salih; Zhang, Liang; Zhang, Wen; Li, Charles J.; Liu, Jianzhao; Jensen, Mark P.; Lai, Luhua; He, Chuan

2014-03-01

Uranyl (UO22+), the predominant aerobic form of uranium, is present in the ocean at a concentration of ~3.2 parts per 109 (13.7 nM) however, the successful enrichment of uranyl from this vast resource has been limited by the high concentrations of metal ions of similar size and charge, which makes it difficult to design a binding motif that is selective for uranyl. Here we report the design and rational development of a uranyl-binding protein using a computational screening process in the initial search for potential uranyl-binding sites. The engineered protein is thermally stable and offers very high affinity and selectivity for uranyl with a Kd of 7.4 femtomolar (fM) and >10,000-fold selectivity over other metal ions. We also demonstrated that the uranyl-binding protein can repeatedly sequester 30-60% of the uranyl in synthetic sea water. The chemical strategy employed here may be applied to engineer other selective metal-binding proteins for biotechnology and remediation applications.

Electron affinities: theoretical

International Nuclear Information System (INIS)

Kaufman, J.J.

1976-01-01

A brief description is given of the conceptual background and formalism of the various ab-initio and semi-ab-initio quantum computational techniques for calculating atomic and molecular electron affinities: Hartree--Fock--Roothaan SCF, configuration interaction (CI), multiconfiguration SCF (MC-SCF), Bethe--Goldstone, superposition of configurations (SOC), ab-initio effective core model potentials, Xα-MS, plus other less common methods. Illustrative and comparative examples of electron affinities calculated by these various methods are presented

Hemoglobin affinity in Andean rodents

Directory of Open Access Journals (Sweden)

HRVOJ OSTOJIC

2002-01-01

Full Text Available Blood hemoglobin oxygen affinity (P50 was measured in three Andean species and in the laboratory rat (control, all raised near sea level. Chinchilla lanigera (Molina, 1792 has an altitudinal habitat range from low Andean slopes up to 3000 m., while Chinchilla brevicaudata (Waterhouse, 1848 has an altitudinal range from 3000 to 5000 m. The laboratory type guinea pig, wild type guinea pig (Cavia porcellus, (Waterhouse, 1748, and laboratory rat (Rattus norvegicus were also raised at sea level. The Andean species had high hemoglobin oxygen affinities (low P50 compared with the rat. Chinchilla brevicaudata had a higher affinity than Chinchilla lanigera. The wild type guinea pig had a higher affinity than the laboratory type. As has been shown in other species, this is another example of an inverse correlation between the altitude level and the P50 values. This is the first hemoglobin oxygen affinity study in Chinchilla brevicaudata.

Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps

KAUST Repository

Li, Baiyan; Dong, Xinglong; Wang, Hao; Ma, Dingxuan; Tan, Kui; Jensen, Stephanie; Deibert, Benjamin J.; Butler, Joseph; Cure, Jeremy; Shi, Zhan; Thonhauser, Timo; Chabal, Yves J.; Han, Yu; Li, Jing

2017-01-01

capture from nuclear waste. The capture mechanism was investigated by experimental and theoretical methods.Capturing radioactive organic iodides from nuclear waste is important for safe nuclear energy usage, but remains a significant challenge. Here, Li

Emerging trends in biosensing using stripping voltammetric detection of metal-containing nanolabels – A review

Energy Technology Data Exchange (ETDEWEB)

Kokkinos, Christos; Economou, Anastasios, E-mail: aeconomo@chem.uoa.gr

2017-04-08

Over the last years, nanomaterials have found many applications in the development of electrochemical biosensors. Among other functions, metal nanoparticles (NPs) and quantum dots (QDs) (semiconducting nanocrystals composed of metal salts) are increasingly being used as voltammetric labels in affinity biosensing. Labeling is based on the attachment of the label(s) on the target biomolecules or on a biorecognition reporting probe. After an appropriate specific affinity interaction between the target and the reporting probe, the metallic nanolabels are converted to the respective cations which are quantified by a voltammetric technique. The very use of metal-containing nanoprobes as labels provides a first amplification step since each nanoprobe can release a very significant number of detectable cations. When anodic stripping voltammetry (ASV) (in which a preconcentration step precedes the actual voltammetric scan) is further employed as the detection format, ultra-sensitive bioassays can be developed. The present paper reviews the emerging trends in affinity biosensing using ASV detection of metal-containing nanolabels. It provides a critical discussion of recent developments in ASV transduction and electrodes, novel strategies for signal enhancement, approaches for multiplexed detection as well as fluidics, paper-based and lab-on-a-chip devices. - Highlights: • This paper reviews the use of ASV for affinity biosensing with metal-containing nanolabels. • Both metal nanoparticles and quantum dots applications are considered. • Transducers and new electrode materials are covered. • Signal enhancement and multiplexing strategies are discussed. • Sensor arrays, paper-based, fluidic and lab-on-chip applications are described.

Optimising the design and operation of semi-continuous affinity chromatography for clinical and commercial manufacture.

Science.gov (United States)

Pollock, James; Bolton, Glen; Coffman, Jon; Ho, Sa V; Bracewell, Daniel G; Farid, Suzanne S

2013-04-05

This paper presents an integrated experimental and modelling approach to evaluate the potential of semi-continuous chromatography for the capture of monoclonal antibodies (mAb) in clinical and commercial manufacture. Small-scale single-column experimental breakthrough studies were used to derive design equations for the semi-continuous affinity chromatography system. Verification runs with the semi-continuous 3-column and 4-column periodic counter current (PCC) chromatography system indicated the robustness of the design approach. The product quality profiles and step yields (after wash step optimisation) achieved were comparable to the standard batch process. The experimentally-derived design equations were incorporated into a decisional tool comprising dynamic simulation, process economics and sizing optimisation. The decisional tool was used to evaluate the economic and operational feasibility of whole mAb bioprocesses employing PCC affinity capture chromatography versus standard batch chromatography across a product's lifecycle from clinical to commercial manufacture. The tool predicted that PCC capture chromatography would offer more significant savings in direct costs for early-stage clinical manufacture (proof-of-concept) (∼30%) than for late-stage clinical (∼10-15%) or commercial (∼5%) manufacture. The evaluation also highlighted the potential facility fit issues that could arise with a capture resin (MabSelect) that experiences losses in binding capacity when operated in continuous mode over lengthy commercial campaigns. Consequently, the analysis explored the scenario of adopting the PCC system for clinical manufacture and switching to the standard batch process following product launch. The tool determined the PCC system design required to operate at commercial scale without facility fit issues and with similar costs to the standard batch process whilst pursuing a process change application. A retrofitting analysis established that the direct cost

Identification and measurement of chlorinated organic pesticides in water by electron-capture gas chromatography

Science.gov (United States)

Lamar, William L.; Goerlitz, Donald F.; Law, LeRoy M.

1965-01-01

Pesticides, in minute quantities, may affect the regimen of streams, and because they may concentrate in sediments, aquatic organisms, and edible aquatic foods, their detection and their measurement in the parts-per-trillion range are considered essential. In 1964 the U.S. Geological Survey at Menlo Park, Calif., began research on methods for monitoring pesticides in water. Two systems were selected--electron-capture gas chromatography and microcoulometric-titration gas chromatography. Studies on these systems are now in progress. This report provides current information on the development and application of an electron-capture gas chromatographic procedure. This method is a convenient and extremely sensitive procedure for the detection and measurement of organic pesticides having high electron affinities, notably the chlorinated organic pesticides. The electron-affinity detector is extremely sensitive to these substances but it is not as sensitive to many other compounds. By this method, the chlorinated organic pesticide may be determined on a sample of convenient size in concentrations as low as the parts-per-trillion range. To insure greater accuracy in the identifications, the pesticides reported were separated and identified by their retention times on two different types of gas chromatographic columns.

Biomonitoring of Heavy Metals Using Intertidal Mollusks in East Johor Coastal Waters

International Nuclear Information System (INIS)

Mohd Mokhlesur Rahman

2016-01-01

Interspecies, inter-tissue and interspatial dissimilarities of trace metals in particular body parts of Saccostrea cucullata, Thais clavigera and Nerita chameleon from the east Johor coastal waters were compared. Metals of interest includes Pb, Cd, Zn, Cu, Mn, Co, Se and Sr. Bivalve mollusk S. cucullata evidenced to be a worthy bioindicator for Zn and Cu while the two gastropod molluscs, T. clavigera for Cd and Se, and N. chameleon for Pb, Mn and Sr. The prominent concentration of metals originate in T. clavigera may be the outcome of biomagnification transfer from the S. cucullata on which they feed while for N. chameleon, it might be resulting from their herbivorous feeding behavior on algae on rocks which they graze. The metal accumulation patterns indicate consistent enrichment of essential metals in soft tissue. Values of operculum to tissue ratio (OTR) and shell to tissue (STR) higher than unity in T. clavigera indicate that operculum had higher affinities for Pb, Mn and Se while shell had higher affinities for Co and Sr. In N. chameleon, values of OTR and STR higher than unity displayed that operculum and shell had similar higher affinities for Co and Sr and Cd, Co and Sr, respectively. Significant interspatial variations (p<0.05 and p<0.01) in trace metals were noted. Assessment of metal concentration with maximum permissible limits of toxic metals in food shown the values were well within safety levels, except for Zn in S. cucullata that need to be monitored. (author)

CO_2 capture by amine-functionalized nanoporous materials: A review

International Nuclear Information System (INIS)

Chen, Chao; Kim, Jun; Ahn, Wha-Seung

2014-01-01

Amine-functionalized nanoporous materials can be prepared by the incorporation of diverse organic amine moieties into the pore structures of a range of support materials, such as mesoporous silica and alumina, zeolite, carbon and metal organic frameworks (MOFs), either by direct functionalization or post-synthesis through physical impregnation or grafting. These hybrid materials have great potential for practical applications, such as dry adsorbents for postcombustion CO_2 capture, owing to their high CO_2 capture capacity, high capture selectivity towards CO_2 compared to other gases, and excellent stability. This paper summarizes the preparation methods and CO_2 capture performance based on the equilibrium CO_2 uptake of a range of amine-functionalized nanoporous materials

2017 Guralp Affinity Digitizer Evaluation.

Energy Technology Data Exchange (ETDEWEB)

Merchant, Bion J.

2018-03-01

Sandia National Laboratories has tested and evaluated two Guralp Affinity digitizers. The Affinity digitizers are intended to record sensor output for seismic and infrasound monitoring applications. The purpose of this digitizer evaluation is to measure the performance characteristics in such areas as power consumption, input impedance, sensitivity, full scale, self- noise, dynamic range, system noise, response, passband, and timing. The Affinity digitizers are being evaluated for potential use in the International Monitoring System (IMS) of the Comprehensive Nuclear Test-Ban-Treaty Organization (CTBTO).

Basic evaluation of [sup 67]Ga labeled digoxin derivative as a metal-labeled bifunctional radiopharmaceutical

Energy Technology Data Exchange (ETDEWEB)

Fujibayashi, Yasuhisa; Konishi, Junji (Kyoto Univ. (Japan). Faculty of Medicine); Takemura, Yasutaka; Taniuchi, Hideyuki; Iijima, Naoko; Yokoyama, Akira

1993-11-01

To develop metal-labeled digoxin radiopharmaceuticals with affinity with anti-digoxin antibody as well as Na[sup +], K[sup +]-ATPase, a digoxin derivative conjugated with deferoxamine was synthesized. The derivative had a high binding affinity with [sup 67]Ga at deferoxamine introduced to the terminal sugar ring of digoxin. The [sup 67]Ga labeled digoxin derivative showed enough in vitro binding affinity and selectivity to anti-digoxin antibody as well as Na[sup +], K[sup +]-ATPase. The [sup 67]Ga labeled digoxin derivative is considered to be a potential metal-labeled bifunctional radiopharmaceutical for digoxin RIA as well as myocardial Na[sup +], K[sup +]-ATPase imaging. (author).

Gas Phase Sensing of Alcohols by Metal Organic Framework-Polymer Composite Materials

NARCIS (Netherlands)

Sachdeva, S.; Koper, S.J.H.; Sabetghadam Esfahani, A.; Soccol, Dimitri; Gravesteijn, Dirk J.; Kapteijn, F.; Sudholter, E.J.R.; Gascon Sabate, J.; de Smet, L.C.P.M.

2017-01-01

Affinity layers play a crucial role in chemical sensors for the selective and sensitive detection of analytes. Here, we report the use of composite affinity layers containing Metal Organic Frameworks (MOFs) in a polymeric matrix for sensing purposes. Nanoparticles of NH₂-MIL-53(Al)

Gas Phase Sensing of Alcohols by Metal Organic Framework-Polymer Composite Materials

NARCIS (Netherlands)

Sachdeva, Sumit; Koper, Sander J.H.; Sabetghadam, Anahid; Soccol, Dimitri; Gravesteijn, Dirk J.; Kapteijn, Freek; Sudhölter, Ernst J.R.; Gascon, Jorge; Smet, De Louis C.P.M.

2017-01-01

Affinity layers play a crucial role in chemical sensors for the selective and sensitive detection of analytes. Here, we report the use of composite affinity layers containing Metal Organic Frameworks (MOFs) in a polymeric matrix for sensing purposes. Nanoparticles of NH2-MIL-53(Al) were dispersed in

Two-parameter quantum affine algebra Ur,s(sln-circumflex), Drinfeld realization and quantum affine Lyndon basis

International Nuclear Information System (INIS)

Hu Naihong; Rosso, M.; Zhang Honglian

2006-12-01

We further find the defining structure of a two-parameter quantum affine algebra U r,s (sl n -circumflex) (n > 2) in the sense of Benkart-Witherspoon [BW1] after the work of [BGH1], [HS] and [BH], which turns out to be a Drinfeld double. Of more importance for the 'affine' cases is that we work out the compatible two-parameter version of the Drinfeld realization as a quantum affinization of U r,s (sl n ) and establish the Drinfeld isomorphism Theorem in the two-parameter setting via developing a new remarkable combinatorial approach - quantum 'affine' Lyndon basis with an explicit valid algorithm, based on the Drinfeld realization. (author)

Solid phase microextraction sampling of high explosive residues in the presence of radionuclides and radionuclide surrogate metals

International Nuclear Information System (INIS)

Duff, M.C.; Crump, S.L.; Ray, R.J.; Beals, D.; Cotham, W.E.; Mount, K.; Koons, R.D.; Leggitt, J.

2008-01-01

The Federal Bureau of Investigation (FBI) Laboratory currently does not have on site facilities for handling radioactive evidentiary materials and there are no established FBI methods or procedures for decontaminating high explosive (HE) evidence while maintaining evidentiary value. One experimental method for the isolation of HE residue involves using solid phase microextraction (SPME) fibers to remove residue of interest. Due to their high affinity for organics, SPME fibers should have little affinity for most metals. However, no studies have measured the affinity of radionuclides for SPME fibers. The focus of this research was to examine the affinity of dissolved radionuclide ( 239/240 Pu, 238 U, 237 Np, 85 Sr, 133 Ba, 137 Cs, 60 Co and 226 Ra) and stable radionuclide surrogate metals (Sr, Co, Ir, Re, Ni, Ba, Cs, Nb, Ru, and Nd) for SPME fibers at the exposure conditions that favor the uptake of HE residues. Our results from radiochemical and mass spectrometric analyses indicate these metals have little measurable affinity for these SPME fibers during conditions that are conducive to HE residue uptake with subsequent analysis by liquid or gas phase chromatography with mass spectrometric detection. (author)

A dual protease approach for expression and affinity purification of recombinant proteins.

Science.gov (United States)

Raran-Kurussi, Sreejith; Waugh, David S

2016-07-01

We describe a new method for affinity purification of recombinant proteins using a dual protease protocol. Escherichia coli maltose binding protein (MBP) is employed as an N-terminal tag to increase the yield and solubility of its fusion partners. The MBP moiety is then removed by rhinovirus 3C protease, prior to purification, to yield an N-terminally His6-tagged protein. Proteins that are only temporarily rendered soluble by fusing them to MBP are readily identified at this stage because they will precipitate after the MBP tag is removed by 3C protease. The remaining soluble His6-tagged protein, if any, is subsequently purified by immobilized metal affinity chromatography (IMAC). Finally, the N-terminal His6 tag is removed by His6-tagged tobacco etch virus (TEV) protease to yield the native recombinant protein, and the His6-tagged contaminants are removed by adsorption during a second round of IMAC, leaving only the untagged recombinant protein in the column effluent. The generic strategy described here saves time and effort by removing insoluble aggregates at an early stage in the process while also reducing the tendency of MBP to "stick" to its fusion partners during affinity purification. Published by Elsevier Inc.

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

OpenAIRE

Boughlala, Z.; Guerra, C.F.; Bickelhaupt, F.M.

2016-01-01

Abstract We have analyzed the structure and bonding of gas?phase Cl?X and [HCl?X]+ complexes for X+=?H+, CH3 +, Li+, and Na+, using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl? and HCl for the various cations. The Cl?X bond becomes longer and weaker along X+?=?H+, CH3 +, Li+, and Na+. Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in the absence ...

Half-sandwich pentamethylcyclopentadienyl group 9 metal ...

Indian Academy of Sciences (India)

453 and LS-174) revealed low anti-proliferative activity. Replacement of substituted pyridine ligand in complexes such as picolinic acid exhibits better DNA binding affinity and cytotoxicity.7–10. Till now, a few reports are available for metal com-.

The Diverse Origins of Neutron-capture Elements in the Metal-poor Star HD 94028: Possible Detection of Products of I-Process Nucleosynthesis

Science.gov (United States)

Roederer, Ian U.; Karakas, Amanda I.; Pignatari, Marco; Herwig, Falk

2016-04-01

We present a detailed analysis of the composition and nucleosynthetic origins of the heavy elements in the metal-poor ([Fe/H] = -1.62 ± 0.09) star HD 94028. Previous studies revealed that this star is mildly enhanced in elements produced by the slow neutron-capture process (s process; e.g., [Pb/Fe] = +0.79 ± 0.32) and rapid neutron-capture process (r process; e.g., [Eu/Fe] = +0.22 ± 0.12), including unusually large molybdenum ([Mo/Fe] = +0.97 ± 0.16) and ruthenium ([Ru/Fe] = +0.69 ± 0.17) enhancements. However, this star is not enhanced in carbon ([C/Fe] = -0.06 ± 0.19). We analyze an archival near-ultraviolet spectrum of HD 94028, collected using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope, and other archival optical spectra collected from ground-based telescopes. We report abundances or upper limits derived from 64 species of 56 elements. We compare these observations with s-process yields from low-metallicity AGB evolution and nucleosynthesis models. No combination of s- and r-process patterns can adequately reproduce the observed abundances, including the super-solar [As/Ge] ratio (+0.99 ± 0.23) and the enhanced [Mo/Fe] and [Ru/Fe] ratios. We can fit these features when including an additional contribution from the intermediate neutron-capture process (I process), which perhaps operated through the ingestion of H in He-burning convective regions in massive stars, super-AGB stars, or low-mass AGB stars. Currently, only the I process appears capable of consistently producing the super-solar [As/Ge] ratios and ratios among neighboring heavy elements found in HD 94028. Other metal-poor stars also show enhanced [As/Ge] ratios, hinting that operation of the I process may have been common in the early Galaxy. These data are associated with Program 072.B-0585(A), PI. Silva. Some data presented in this paper were obtained from the Barbara A. Mikulski Archive for Space Telescopes (MAST). The Space Telescope Science Institute is

Heavy metal removal from water/wastewater by nanosized metal oxides: A review

International Nuclear Information System (INIS)

Hua, Ming; Zhang, Shujuan; Pan, Bingcai; Zhang, Weiming; Lv, Lu; Zhang, Quanxing

2012-01-01

Nanosized metal oxides (NMOs), including nanosized ferric oxides, manganese oxides, aluminum oxides, titanium oxides, magnesium oxides and cerium oxides, provide high surface area and specific affinity for heavy metal adsorption from aqueous systems. To date, it has become a hot topic to develop new technologies to synthesize NMOs, to evaluate their removal of heavy metals under varying experimental conditions, to reveal the underlying mechanism responsible for metal removal based on modern analytical techniques (XAS, ATR-FT-IR, NMR, etc.) or mathematical models, and to develop metal oxide-based materials of better applicability for practical use (such as granular oxides or composite materials). The present review mainly focuses on NMOs’ preparation, their physicochemical properties, adsorption characteristics and mechanism, as well as their application in heavy metal removal. In addition, porous host supported NMOs are particularly concerned because of their great advantages for practical application as compared to the original NMOs. Also, some magnetic NMOs were included due to their unique separation performance.

Functionalized Media and Methods of Making and Using Therefor

Science.gov (United States)

Huang, Yongsong (Inventor); Dillon, James (Inventor)

2017-01-01

Methods, compositions, devices and kits are provided herein for separating, scavenging, capturing or identifying a metal from a target using a medium or scaffold with a selenium-containing functional group. The medium or the scaffold including the selenium-containing functional group has affinity and specificity to metal ions or compounds having one or more metals, and efficiently separates, recovers, and scavenges of the metals from a target such as a sample, solution, suspension, or mixture.

Representations of affine Hecke algebras

CERN Document Server

Xi, Nanhua

1994-01-01

Kazhdan and Lusztig classified the simple modules of an affine Hecke algebra Hq (q E C*) provided that q is not a root of 1 (Invent. Math. 1987). Ginzburg had some very interesting work on affine Hecke algebras. Combining these results simple Hq-modules can be classified provided that the order of q is not too small. These Lecture Notes of N. Xi show that the classification of simple Hq-modules is essentially different from general cases when q is a root of 1 of certain orders. In addition the based rings of affine Weyl groups are shown to be of interest in understanding irreducible representations of affine Hecke algebras. Basic knowledge of abstract algebra is enough to read one third of the book. Some knowledge of K-theory, algebraic group, and Kazhdan-Lusztig cell of Cexeter group is useful for the rest

Description of two-metal biosorption equilibria by Langmuir-type models.

Science.gov (United States)

Chong, K H; Volesky, B

1995-08-20

A biosorbent prepared from Ascophyllum nodosum seaweed biomass, FCAN2, was examined for its sorption capacity. Equilibrium batch sorption studies were performed using two-matal systems containing either (Cu + Zn), (Cu + Cd), or (Zn + Cd). In the evaluation of the two-metal sorption system performance, simple isotherm curves had to be replaced by three-dimensional sorption isotherm surfaces. In order to describe the isotherm surfaces mathematically, three Langmuir-type models were evaluated. The apparent one-parameter Langmuir constant (b) was used to quantify FCAN2 "affinity" for one metal in the presence of another one. The uptake of Zn decreased drastically when Cu or Cd were present. The uptake of Cd wasmuch more sensitive to the presence of Cu than to that of Zn. The presence of Cd and Zn alter the "affinity" of FCAN2 for Cu the least at high Cu equilibrium concentrations. The mathematical model of the two-metal sorption system enabled quantitative estimation of one-metal (bio)sorption inhibition due to the influence of a second metal. (c) 1995 John Wiley & Sons Inc.

Interactions of trace metals with hydrogels and filter membranes used in DET and DGT techniques.

Science.gov (United States)

Garmo, Oyvind A; Davison, William; Zhang, Hao

2008-08-01

Equilibrium partitioning of trace metals between bulk solution and hydrogels/filter was studied. Under some conditions, trace metal concentrations were higher in the hydrogels or filter membranes compared to bulk solution (enrichment). In synthetic soft water, enrichment of cationic trace metals in polyacrylamide hydrogels decreased with increasing trace metal concentration. Enrichment was little affected by Ca and Mg in the concentration range typically encountered in natural freshwaters, indicating high affinity but low capacity binding of trace metals to solid structure in polyacrylamide gels. The apparent binding strength decreased in the sequence: Cu > Pb > Ni approximately to Cd approximately to Co and a low concentration of cationic Cu eliminated enrichment of weakly binding trace metal cations. The polyacrylamide gels also had an affinity for fulvic acid and/or its trace metal complexes. Enrichment of cationic Cd in agarose gel and hydrophilic polyethersulfone filter was independent of concentration (10 nM to 5 microM) but decreased with increasing Ca/ Mg concentration and ionic strength, suggesting that it is mainly due to electrostatic interactions. However, Cu and Pb were enriched even after equilibration in seawater, indicating that these metals additionally bind to sites within the agarose gel and filter. Compared to the polyacrylamide gels, agarose gel had a lower affinity for metal-fulvic complexes. Potential biases in measurements made with the diffusive equilibration in thin-films (DET) technique, identified by this work, are discussed.

Evaluation through column leaching tests of metal release from contaminated estuarine sediment subject to CO2 leakages from Carbon Capture and Storage sites

International Nuclear Information System (INIS)

Payán, M. Cruz; Galan, Berta; Coz, Alberto; Vandecasteele, Carlo; Viguri, Javier R.

2012-01-01

The pH change and the release of organic matter and metals from sediment, due to the potential CO 2 acidified seawater leakages from a CCS (Carbon Capture and Storage) site are presented. Column leaching test is used to simulate a scenario where a flow of acidified seawater is in contact with recent contaminated sediment. The behavior of pH, dissolved organic carbon (DOC) and metals As, Cd, Cr, Cu, Ni, Pb, Zn, with liquid to solid (L/S) ratio and pH is analyzed. A stepwise strategy using empirical expressions and a geochemical model was conducted to fit experimental release concentrations. Despite the neutralization capacity of the seawater-carbonate rich sediment system, important acidification and releases are expected at local scale at lower pH. The obtained results would be relevant as a line of evidence input of CCS risk assessment, in an International context where strategies to mitigate the climate change would be applied. - Highlights: ► Tier structured approach for assessment of the release of metals from sediment. ► Standard column leaching test to simulate CO 2 acidified seawater CCS leakages. ► Metal and DOC release from marine sediment in contact to CO 2 acidified seawater. ► From empirical to geochemical modeling approaches of DOC and metals release in column tests. ► Contamination line of evidence input of CCS risk assessment. - Column metal release from CO 2 acidified seawater leakages in contact with estuarine contaminated sediment in CCS sites

Binding Affinity of a Highly Sensitive Au/Ag/Au/Chitosan-Graphene Oxide Sensor Based on Direct Detection of Pb2+ and Hg2+ Ions

Directory of Open Access Journals (Sweden)

Nur Hasiba Kamaruddin

2017-10-01

Full Text Available The study of binding affinity is essential in surface plasmon resonance (SPR sensing because it allows researchers to quantify the affinity between the analyte and immobilised ligands of an SPR sensor. In this study, we demonstrate the derivation of the binding affinity constant, K, for Pb2+ and Hg2+ ions according to their SPR response using a gold/silver/gold/chitosan–graphene oxide (Au/Ag/Au/CS–GO sensor for the concentration range of 0.1–5 ppm. The higher affinity of Pb2+ to binding with the CS–GO sensor explains the outstanding sensitivity of 2.05 °ppm−1 against 1.66 °ppm−1 of Hg2+. The maximum signal-to-noise ratio (SNR upon detection of Pb2+ is 1.53, and exceeds the suggested logical criterion of an SNR. The Au/Ag/Au/CS–GO SPR sensor also exhibits excellent repeatability in Pb2+ due to the strong bond between its functional groups and this cation. The adsorption data of Pb2+ and Hg2+ on the CS–GO sensor fits well with the Langmuir isotherm model where the affinity constant, K, of Pb2+ and Hg2+ ions is computed. The affinity of Pb2+ ions to the Au/Ag/Au/CS–GO sensor is significantly higher than that of Hg2+ based on the value of K, 7 × 105 M−1 and 4 × 105 M−1, respectively. The higher shift in SPR angles due to Pb2+ and Hg2+ compared to Cr3+, Cu2+ and Zn2+ ions also reveals the greater affinity of the CS–GO SPR sensor to them, thus supporting the rationale for obtaining K for these two heavy metals. This study provides a better understanding on the sensing performance of such sensors in detecting heavy metal ions.

Antisymmetric tensor generalizations of affine vector fields.

Science.gov (United States)

Houri, Tsuyoshi; Morisawa, Yoshiyuki; Tomoda, Kentaro

2016-02-01

Tensor generalizations of affine vector fields called symmetric and antisymmetric affine tensor fields are discussed as symmetry of spacetimes. We review the properties of the symmetric ones, which have been studied in earlier works, and investigate the properties of the antisymmetric ones, which are the main theme in this paper. It is shown that antisymmetric affine tensor fields are closely related to one-lower-rank antisymmetric tensor fields which are parallelly transported along geodesics. It is also shown that the number of linear independent rank- p antisymmetric affine tensor fields in n -dimensions is bounded by ( n + 1)!/ p !( n - p )!. We also derive the integrability conditions for antisymmetric affine tensor fields. Using the integrability conditions, we discuss the existence of antisymmetric affine tensor fields on various spacetimes.

Manifolds with integrable affine shape operator

Directory of Open Access Journals (Sweden)

Daniel A. Joaquín

2005-05-01

Full Text Available This work establishes the conditions for the existence of vector fields with the property that theirs covariant derivative, with respect to the affine normal connection, be the affine shape operatorS in hypersurfaces. Some results are obtained from this property and, in particular, for some kind of affine decomposable hypersurfaces we explicitely get the actual vector fields.

Isobaric analog impurities from neutron capture and transmission by magnesium

International Nuclear Information System (INIS)

Weigmann, H.; Macklin, R.L.; Harvey, J.A.

1976-01-01

Resonance neutron interactions with the stable isotopes of magnesium were measured at the Oak Ridge Electron Linear Accelerator time-of-flight facility. The transmission of a natural metal sample (78.7% 24 Mg) was measured at 200 m, and capture by natural metal and by enriched isotope samples was measured at 40 m. Twenty-six resonances in 24 Mg + n up to 1.8 MeV were fitted with Breit--Wigner multilevel parameters. The data were sufficient to assign spin and parity to 19 of these. The capture data were analyzed for resonances up to 850 keV for 24 Mg + n, 265 keV for 25 Mg + n (17 + resonances), and 440 keV for 26 Mg + n (4 resonances). Average capture at stellar interior temperatures was calculated. The 24 Mg + n data serve to assess the isospin impurities in three isobaric analog states. Three other states exhibit reduced neutron widths, each several percent of the Wigner limit, which may be understood in terms of simple shell model configurations

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture.

Science.gov (United States)

Fernandez, Michael; Boyd, Peter G; Daff, Thomas D; Aghaji, Mohammad Zein; Woo, Tom K

2014-09-04

In this work, we have developed quantitative structure-property relationship (QSPR) models using advanced machine learning algorithms that can rapidly and accurately recognize high-performing metal organic framework (MOF) materials for CO2 capture. More specifically, QSPR classifiers have been developed that can, in a fraction of a section, identify candidate MOFs with enhanced CO2 adsorption capacity (>1 mmol/g at 0.15 bar and >4 mmol/g at 1 bar). The models were tested on a large set of 292 050 MOFs that were not part of the training set. The QSPR classifier could recover 945 of the top 1000 MOFs in the test set while flagging only 10% of the whole library for compute intensive screening. Thus, using the machine learning classifiers as part of a high-throughput screening protocol would result in an order of magnitude reduction in compute time and allow intractably large structure libraries and search spaces to be screened.

Gas phase sensing of alcohols by Metal Organic Framework – polymer composite materials

NARCIS (Netherlands)

Sachdeva, S.; Koper, Sander J.H.; Sabetghadam, Anahid; Soccol, D.; Gravesteijn, Dirk J; Kapteijn, Freek; Sudholter, Ernst J.R.; Gascon, Jorge; de Smet, Louis C.P.M.

2017-01-01

Affinity layers play a crucial role in chemical sensors for the selective and sensitive detection of analytes. Here, we report the use of composite affinity layers containing Metal Organic Frameworks (MOFs) in a polymeric matrix for sensing purposes. Nanoparticles of NH2-MIL-53(Al) were dispersed in

Affine LIBOR Models with Multiple Curves

DEFF Research Database (Denmark)

Grbac, Zorana; Papapantoleon, Antonis; Schoenmakers, John

2015-01-01

are specified following the methodology of the affine LIBOR models and are driven by the wide and flexible class of affine processes. The affine property is preserved under forward measures, which allows us to derive Fourier pricing formulas for caps, swaptions, and basis swaptions. A model specification...... with dependent LIBOR rates is developed that allows for an efficient and accurate calibration to a system of caplet prices....

Affinity Programs and the Real Estate Brokerage Industry

OpenAIRE

G Stacy Sirmans; David A. Macpherson

2001-01-01

This study surveys active real estate brokers obtaining information on involvement in affinity programs and referral/relocation networks. Some results regarding affinity involvement are: (a) 13% of respondents reported affinity affilliations, 75% reported no affiliations, and 12% indicated plans to become involved within the next year; (b) about half having affinity affiliations were involved with 2-4 groups; (c) affinity relationships were most often with membership organizations, corporatio...

Modulating uranium binding affinity in engineered calmodulin EF-hand peptides: effect of phosphorylation.

Directory of Open Access Journals (Sweden)

Romain Pardoux

Full Text Available To improve our understanding of uranium toxicity, the determinants of uranyl affinity in proteins must be better characterized. In this work, we analyzed the contribution of a phosphoryl group on uranium binding affinity in a protein binding site, using the site 1 EF-hand motif of calmodulin. The recombinant domain 1 of calmodulin from A. thaliana was engineered to impair metal binding at site 2 and was used as a structured template. Threonine at position 9 of the loop was phosphorylated in vitro, using the recombinant catalytic subunit of protein kinase CK2. Hence, the T(9TKE(12 sequence was substituted by the CK2 recognition sequence TAAE. A tyrosine was introduced at position 7, so that uranyl and calcium binding affinities could be determined by following tyrosine fluorescence. Phosphorylation was characterized by ESI-MS spectrometry, and the phosphorylated peptide was purified to homogeneity using ion-exchange chromatography. The binding constants for uranyl were determined by competition experiments with iminodiacetate. At pH 6, phosphorylation increased the affinity for uranyl by a factor of ∼5, from K(d = 25±6 nM to K(d = 5±1 nM. The phosphorylated peptide exhibited a much larger affinity at pH 7, with a dissociation constant in the subnanomolar range (K(d = 0.25±0.06 nM. FTIR analyses showed that the phosphothreonine side chain is partly protonated at pH 6, while it is fully deprotonated at pH 7. Moreover, formation of the uranyl-peptide complex at pH 7 resulted in significant frequency shifts of the ν(as(P-O and ν(s(P-O IR modes of phosphothreonine, supporting its direct interaction with uranyl. Accordingly, a bathochromic shift in ν(as(UO(2(2+ vibration (from 923 cm(-1 to 908 cm(-1 was observed upon uranyl coordination to the phosphorylated peptide. Together, our data demonstrate that the phosphoryl group plays a determining role in uranyl binding affinity to proteins at physiological pH.

Modulating uranium binding affinity in engineered Calmodulin EF-hand peptides: effect of phosphorylation

International Nuclear Information System (INIS)

Pardoux, Romain; Sauge-Merle, Sandrine; Lemaire, David; Guilloreau, Luc; Berthomieu, Catherine; Delangle, Pascale; Adriano, Jean-Marc

2012-01-01

To improve our understanding of uranium toxicity, the determinants of uranyl affinity in proteins must be better characterized. In this work, we analyzed the contribution of a phosphoryl group on uranium binding affinity in a protein binding site, using the site 1 EF-hand motif of calmodulin. The recombinant domain 1 of calmodulin from A. thaliana was engineered to impair metal binding at site 2 and was used as a structured template. Threonine at position 9 of the loop was phosphorylated in vitro, using the recombinant catalytic subunit of protein kinase CK2. Hence, the T 9 TKE 12 sequence was substituted by the CK2 recognition sequence TAAE. A tyrosine was introduced at position 7, so that uranyl and calcium binding affinities could be determined by following tyrosine fluorescence. Phosphorylation was characterized by ESI-MS spectrometry, and the phosphorylated peptide was purified to homogeneity using ion-exchange chromatography. The binding constants for uranyl were determined by competition experiments with iminodiacetate. At pH 6, phosphorylation increased the affinity for uranyl by a factor of ∼5, from K d =25±6 nM to K d =5±1 nM. The phosphorylated peptide exhibited a much larger affinity at pH 7, with a dissociation constant in the sub-nanomolar range (K d = 0.25±0.06 nM). FTIR analyses showed that the phospho-threonine side chain is partly protonated at pH 6, while it is fully deprotonated at pH 7. Moreover, formation of the uranyl-peptide complex at pH 7 resulted in significant frequency shifts of the ν as (P-O) and ν s (P-O) IR modes of phospho-threonine, supporting its direct interaction with uranyl. Accordingly, a bathochromic shift in ν as (UO 2 ) 2+ vibration (from 923 cm -1 to 908 cm -1 ) was observed upon uranyl coordination to the phosphorylated peptide. Together, our data demonstrate that the phosphoryl group plays a determining role in uranyl binding affinity to proteins at physiological pH. (authors)

Immobilized Metal Affinity Chromatography Co-Purifies TGF-β1 with Histidine-Tagged Recombinant Extracellular Proteins

Science.gov (United States)

Kaur, Jasvir; Reinhardt, Dieter P.

2012-01-01

Extracellular recombinant proteins are commonly produced using HEK293 cells as histidine-tagged proteins facilitating purification by immobilized metal affinity chromatography (IMAC). Based on gel analyses, this one-step purification typically produces proteins of high purity. Here, we analyzed the presence of TGF-β1 in such IMAC purifications using recombinant extracellular fibrillin-1 fragments as examples. Analysis of various purified recombinant fibrillin-1 fragments by ELISA consistently revealed the presence of picomolar concentrations of active and latent TGF-β1, but not of BMP-2. These quantities of TGF-β1 were not detectable by Western blotting and mass spectrometry. However, the amounts of TGF-β1 were sufficient to consistently trigger Smad2 phosphorylation in fibroblasts. The purification mechanism was analyzed to determine whether the presence of TGF-β1 in these protein preparations represents a specific or non-specific co-purification of TGF-β1 with fibrillin-1 fragments. Control purifications using conditioned medium from non-transfected 293 cells yielded similar amounts of TGF-β1 after IMAC. IMAC of purified TGF-β1 and the latency associated peptide showed that these proteins bound to the immobilized nickel ions. These data clearly demonstrate that TGF-β1 was co-purified by specific interactions with nickel, and not by specific interactions with fibrillin-1 fragments. Among various chromatographic methods tested for their ability to eliminate TGF-β1 from fibrillin-1 preparations, gel filtration under high salt conditions was highly effective. As various recombinant extracellular proteins purified in this fashion are frequently used for experiments that can be influenced by the presence of TGF-β1, these findings have far-reaching implications for the required chromatographic schemes and quality controls. PMID:23119075

Enhanced PCBs sorption on biochars as affected by environmental factors: Humic acid and metal cations

International Nuclear Information System (INIS)

Wang Yu; Wang Lei; Fang Guodong; Herath, H.M.S.K.; Wang Yujun; Cang Long; Xie Zubin; Zhou Dongmei

2013-01-01

Biochar plays an important role in the behaviors of organic pollutants in the soil environment. The role of humic acid (HA) and metal cations on the adsorption affinity of polychlorinated biphenyls (PCBs) to the biochars in an aqueous medium and an extracted solution from a PCBs-contaminated soil was studied using batch experiments. Biochars were produced with pine needles and wheat straw at 350 °C and 550 °C under anaerobic condition. The results showed that the biochars had high adsorption affinity for PCBs. Pine needle chars adsorbed less nonplanar PCBs than planar ones due to dispersive interactions and separation. Coexistence of HA and metal cations increased PCBs sorption on the biochars accounted for HA adsorption and cation complexation. The results will aid in a better understanding of biochar sorption mechanism of contaminants in the environment. - Highlights: ► Application of the biochars for PCBs sorption was a new and effective way. ► The biochars had higher adsorption affinity for PCBs in the soil extracted solution. ► Pine needle chars adsorbed less nonplanar PCBs than planar ones. ► Coexisting humic acid or metal cations increased PCBs sorption on the biochars. - The biochars had higher adsorption affinity for PCBs in the extracted soil solution because coexisting humic acid and metal cations increased their sorption.

Measurement of the solar neutrino capture rate with gallium metal. III. Results for the 2002-2007 data-taking period

International Nuclear Information System (INIS)

Abdurashitov, J. N.; Gavrin, V. N.; Gorbachev, V. V.; Gurkina, P. P.; Ibragimova, T. V.; Kalikhov, A. V.; Khairnasov, N. G.; Knodel, T. V.; Mirmov, I. N.; Shikhin, A. A.; Veretenkin, E. P.; Yants, V. E.; Zatsepin, G. T.; Bowles, T. J.; Elliott, S. R.; Teasdale, W. A.; Nico, J. S.; Cleveland, B. T.; Wilkerson, J. F.

2009-01-01

The Russian-American experiment SAGE began to measure the solar neutrino capture rate with a target of gallium metal in December 1989. Measurements have continued with only a few brief interruptions since that time. In this article we present the experimental improvements in SAGE since its last published data summary in December 2001. Assuming the solar neutrino production rate was constant during the period of data collection, combined analysis of 168 extractions through December 2007 gives a capture rate of solar neutrinos with energy more than 233 keV of 65.4 -3.0 +3.1 (stat) -2.8 +2.6 (syst) SNU. The weighted average of the results of all three Ga solar neutrino experiments, SAGE, Gallex, and GNO, is now 66.1±3.1 SNU, where statistical and systematic uncertainties have been combined in quadrature. During the recent period of data collection a new test of SAGE was made with a reactor-produced 37 Ar neutrino source. The ratio of observed to calculated rates in this experiment, combined with the measured rates in the three prior 51 Cr neutrino-source experiments with Ga, is 0.87±0.05. A probable explanation for this low result is that the cross section for neutrino capture by the two lowest-lying excited states in 71 Ge has been overestimated. If we assume these cross sections are zero, then the standard solar model including neutrino oscillations predicts a total capture rate in Ga in the range of 63 SNU to 66 SNU with an uncertainty of about 4%, in good agreement with experiment. We derive the current value of the neutrino flux produced in the Sun by the proton-proton fusion reaction to be φ pp · =(6.0±0.8)x10 10 /(cm 2 s), which agrees well with the pp flux predicted by the standard solar model. Finally, we make several tests and show that the data are consistent with the assumption that the solar neutrino production rate is constant in time.

Engineering of bispecific affinity proteins with high affinity for ERBB2 and adaptable binding to albumin.

Directory of Open Access Journals (Sweden)

Johan Nilvebrant

Full Text Available The epidermal growth factor receptor 2, ERBB2, is a well-validated target for cancer diagnostics and therapy. Recent studies suggest that the over-expression of this receptor in various cancers might also be exploited for antibody-based payload delivery, e.g. antibody drug conjugates. In such strategies, the full-length antibody format is probably not required for therapeutic effect and smaller tumor-specific affinity proteins might be an alternative. However, small proteins and peptides generally suffer from fast excretion through the kidneys, and thereby require frequent administration in order to maintain a therapeutic concentration. In an attempt aimed at combining ERBB2-targeting with antibody-like pharmacokinetic properties in a small protein format, we have engineered bispecific ERBB2-binding proteins that are based on a small albumin-binding domain. Phage display selection against ERBB2 was used for identification of a lead candidate, followed by affinity maturation using second-generation libraries. Cell surface display and flow-cytometric sorting allowed stringent selection of top candidates from pools pre-enriched by phage display. Several affinity-matured molecules were shown to bind human ERBB2 with sub-nanomolar affinity while retaining the interaction with human serum albumin. Moreover, parallel selections against ERBB2 in the presence of human serum albumin identified several amino acid substitutions that dramatically modulate the albumin affinity, which could provide a convenient means to control the pharmacokinetics. The new affinity proteins competed for ERBB2-binding with the monoclonal antibody trastuzumab and recognized the native receptor on a human cancer cell line. Hence, high affinity tumor targeting and tunable albumin binding were combined in one small adaptable protein.

Leading research on super metal. 3. Amorphous and nanostructured metallic materials; Super metal no sendo kenkyu. 3. Kogata buzai

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-03-01

Very fine structure control technique for amorphous and nanostructured metallic materials was reviewed to exceed the marginal performance of small metallic member materials. In Japan, high strength alloys and anticorrosion alloys are currently developed as an amorphous structure control technique, and ultra fine powder production and nano-compaction molding are studied for nanostructured materials. Fabrication of amorphous alloy wire materials and metal glass in USA are also introduced. Fabrication of metallic nanocrystals deposited within gas phase in Germany are attracting attention. The strength and abrasion resistance are remarkably enhanced by making nanostructured crystals and dispersing them. It may be most suitable to utilize amorphous and nanostructured metallic materials for earth-friendly materials having anticorrosion, and catalyst and biomaterial affinities, and also for magnetic materials. It is important for controlling micro-structures to clarify the formation mechanism of structures. For their processing techniques, the diversity and possibility are suggested, as to the condensation and solidification of gaseous and liquid phase metals, the molding and processing of very fine solid phase alloys, and the manufacturing members by heat treatment. 324 refs., 109 figs., 21 tabs.

Alkali metal cation selectivity of [17]ketonand in methanol: free energy perturbation and molecular dynamics simulation studies

International Nuclear Information System (INIS)

Hwang, Sun Gu; Chung, Doo Soo; Jang, Yun Hee; Ryu, Gean Ha

1999-01-01

Free energy perturbation and molecular dynamics simulations were carried out to investigate the relative binding affinities of [1 7 ]ketonand (1) toward alkali metal cations in methanol. The binding affinities of 1 toward the alkali metal cations were calculated to be in the order Li + >Na + >K + >Rb + >Cs + , whereas our recent theoretically predicted and experimentally observed binding affinities for [1 8 ]starand (2) were in the order K + >Rb + >Cs + >Na + >Li + . The extremely different affinities of 1 and 2 toward smaller cations, Li + and Na + , were explained in terms of the differences in their ability to change the conformation to accommodate cations of different sizes. The carbonyl groups constituting the central cavity of 1 can reorganize to form a cavity with the optimal M + -O distance, even for the smallest Li + , without imposing serious strain on 1. The highest affinity of 1 for Li + was predominantly due to the highest Coulombic attraction between the smallest Li + and the carbonyl oxygens of 1

Using Affinity Diagrams to Evaluate Interactive Prototypes

DEFF Research Database (Denmark)

Lucero, Andrés

2015-01-01

our particular use of affinity diagramming in prototype evaluations. We reflect on a decade’s experience using affinity diagramming across a number of projects, both in industry and academia. Our affinity diagramming process in interaction design has been tailored and consists of four stages: creating...

The role of alkali metal cations in the stabilization of guanine quadruplexes: why K(+) is the best.

Science.gov (United States)

Zaccaria, F; Paragi, G; Fonseca Guerra, C

2016-08-21

The alkali metal ion affinity of guanine quadruplexes has been studied using dispersion-corrected density functional theory (DFT-D). We have done computational investigations in aqueous solution that mimics artificial supramolecular conditions where guanine bases assemble into stacked quartets as well as biological environments in which telomeric quadruplexes are formed. In both cases, an alkali metal cation is needed to assist self-assembly. Our quantum chemical computations on these supramolecular systems are able to reproduce the experimental order of affinity of the guanine quadruplexes for the cations Li(+), Na(+), K(+), Rb(+), and Cs(+). The strongest binding is computed between the potassium cation and the quadruplex as it occurs in nature. The desolvation and the size of alkali metal cations are thought to be responsible for the order of affinity. Until now, the relative importance of these two factors has remained unclear and debated. By assessing the quantum chemical 'size' of the cation, determining the amount of deformation of the quadruplex needed to accommodate the cation and through the energy decomposition analysis (EDA) of the interaction energy between the cation and the guanines, we reveal that the desolvation and size of the alkali metal cation are both almost equally responsible for the order of affinity.

Method of capturing or trapping zinc using zinc getter materials

Science.gov (United States)

Hunyadi Murph, Simona E.; Korinko, Paul S.

2017-07-11

A method of trapping or capturing zinc is disclosed. In particular, the method comprises a step of contacting a zinc vapor with a zinc getter material. The zinc getter material comprises nanoparticles and a metal substrate.

Electron capture detector based on a non-radioactive electron source: operating parameters vs. analytical performance

Directory of Open Access Journals (Sweden)

E. Bunert

2017-12-01

Full Text Available Gas chromatographs with electron capture detectors are widely used for the analysis of electron affine substances such as pesticides or chlorofluorocarbons. With detection limits in the low pptv range, electron capture detectors are the most sensitive detectors available for such compounds. Based on their operating principle, they require free electrons at atmospheric pressure, which are usually generated by a β− decay. However, the use of radioactive materials leads to regulatory restrictions regarding purchase, operation, and disposal. Here, we present a novel electron capture detector based on a non-radioactive electron source that shows similar detection limits compared to radioactive detectors but that is not subject to these limitations and offers further advantages such as adjustable electron densities and energies. In this work we show first experimental results using 1,1,2-trichloroethane and sevoflurane, and investigate the effect of several operating parameters on the analytical performance of this new non-radioactive electron capture detector (ECD.

The Cutting Edge of Affinity Electrophoresis Technology.

Science.gov (United States)

Kinoshita, Eiji; Kinoshita-Kikuta, Emiko; Koike, Tohru

2015-03-18

Affinity electrophoresis is an important technique that is widely used to separate and analyze biomolecules in the fields of biology and medicine. Both quantitative and qualitative information can be gained through affinity electrophoresis. Affinity electrophoresis can be applied through a variety of strategies, such as mobility shift electrophoresis, charge shift electrophoresis or capillary affinity electrophoresis. These strategies are based on changes in the electrophoretic patterns of biological macromolecules that result from interactions or complex-formation processes that induce changes in the size or total charge of the molecules. Nucleic acid fragments can be characterized through their affinity to other molecules, for example transcriptional factor proteins. Hydrophobic membrane proteins can be identified by means of a shift in the mobility induced by a charged detergent. The various strategies have also been used in the estimation of association/disassociation constants. Some of these strategies have similarities to affinity chromatography, in that they use a probe or ligand immobilized on a supported matrix for electrophoresis. Such methods have recently contributed to profiling of major posttranslational modifications of proteins, such as glycosylation or phosphorylation. Here, we describe advances in analytical techniques involving affinity electrophoresis that have appeared during the last five years.

Single-step affinity purification for fungal proteomics.

Science.gov (United States)

Liu, Hui-Lin; Osmani, Aysha H; Ukil, Leena; Son, Sunghun; Markossian, Sarine; Shen, Kuo-Fang; Govindaraghavan, Meera; Varadaraj, Archana; Hashmi, Shahr B; De Souza, Colin P; Osmani, Stephen A

2010-05-01

A single-step protein affinity purification protocol using Aspergillus nidulans is described. Detailed protocols for cell breakage, affinity purification, and depending on the application, methods for protein release from affinity beads are provided. Examples defining the utility of the approaches, which should be widely applicable, are included.

Two-step rapid sulfur capture. Final report

Energy Technology Data Exchange (ETDEWEB)

NONE

1994-04-01

The primary goal of this program was to test the technical and economic feasibility of a novel dry sorbent injection process called the Two-Step Rapid Sulfur Capture process for several advanced coal utilization systems. The Two-Step Rapid Sulfur Capture process consists of limestone activation in a high temperature auxiliary burner for short times followed by sorbent quenching in a lower temperature sulfur containing coal combustion gas. The Two-Step Rapid Sulfur Capture process is based on the Non-Equilibrium Sulfur Capture process developed by the Energy Technology Office of Textron Defense Systems (ETO/TDS). Based on the Non-Equilibrium Sulfur Capture studies the range of conditions for optimum sorbent activation were thought to be: activation temperature > 2,200 K for activation times in the range of 10--30 ms. Therefore, the aim of the Two-Step process is to create a very active sorbent (under conditions similar to the bomb reactor) and complete the sulfur reaction under thermodynamically favorable conditions. A flow facility was designed and assembled to simulate the temperature, time, stoichiometry, and sulfur gas concentration prevalent in the advanced coal utilization systems such as gasifiers, fluidized bed combustors, mixed-metal oxide desulfurization systems, diesel engines, and gas turbines.

Applicability of a field-portable toxic heavy metal detector, using a radioisotope-tagged metalloprotein, to DOE environmental remediation and waste minimization initiatives

International Nuclear Information System (INIS)

Randles, K.E.; Bragg, D.J.; Bodette, D.E.; Lipinski, R.J.; Luera, T.F.

1998-08-01

A system based on the metal-binding kidney protein, metallothionein, bound with a trace quantity of radioactive metal, has been shown to be capable of detecting parts-per-million (ppm) to parts-per-billion (ppb) concentrations of some heavy metals in liquid solution. The main objective of this study was to determine if this type of system has adequate sensitivity and selectivity for application in detecting a number of metallic species of concern to DOE, such as mercury, lead, and chromium. An affinity-displacement study is reported here using the heavy metal radiotracers 65 Zn and 109 Cd bound to metallothionein immobilized on an Affi-Gel 10 filter support. When a heavy metal solution with a greater affinity than the tracer for the protein is poured through the filter the radiotracer is displaced by a mechanism similar to ion exchange. The main objective of this study was to verify previous internal experimental parameters and results, and to determine the specific affinities of metallothionein for the metallic species of most concern to DOE

Connections between quantized affine algebras and superalgebras

International Nuclear Information System (INIS)

Zhang, R.B.

1992-08-01

Every affine superalgebra with a symmetrizable Cartan matrix is closely related to an ordinary affine algebra with the same Cartan matrix. It is shown that the quantum supergroup associated with the former is essentially isomorphic to the quantum group associated with the latter in an appropriate class of representations. At the classical level, each integrable irreducible highest weight representation of the affine superalgebra has a corresponding irreducible representation of the affine algebra, which has the same weight space decomposition. (author). 5 refs, 3 tabs

Mobile Technology Affinity in Renal Transplant Recipients.

Science.gov (United States)

Reber, S; Scheel, J; Stoessel, L; Schieber, K; Jank, S; Lüker, C; Vitinius, F; Grundmann, F; Eckardt, K-U; Prokosch, H-U; Erim, Y

Medication nonadherence is a common problem in renal transplant recipients (RTRs). Mobile health approaches to improve medication adherence are a current trend, and several medication adherence apps are available. However, it is unknown whether RTRs use these technologies and to what extent. In the present study, the mobile technology affinity of RTRs was analyzed. We hypothesized significant age differences in mobile technology affinity and that mobile technology affinity is associated with better cognitive functioning as well as higher educational level. A total of 109 RTRs (63% male) participated in the cross-sectional study, with an overall mean age of 51.8 ± 14.2 years. The study included the Technology Experience Questionnaire (TEQ) for the assessment of mobile technology affinity, a cognitive test battery, and sociodemographic data. Overall, 57.4% of the patients used a smartphone or tablet and almost 45% used apps. The TEQ sum score was 20.9 in a possible range from 6 (no affinity to technology) to 30 (very high affinity). Younger patients had significantly higher scores in mobile technology affinity. The only significant gender difference was found in having fun with using electronic devices: Men enjoyed technology more than women did. Mobile technology affinity was positively associated with cognitive functioning and educational level. Young adult patients might profit most from mobile health approaches. Furthermore, high educational level and normal cognitive functioning promote mobile technology affinity. This should be kept in mind when designing mobile technology health (mHealth) interventions for RTRs. For beneficial mHealth interventions, further research on potential barriers and desired technologic features is necessary to adapt apps to patients' needs. Copyright © 2017 Elsevier Inc. All rights reserved.

Ca-Embedded C2N: an efficient adsorbent for CO2 capture.

Science.gov (United States)

Liu, Yuzhen; Meng, Zhaoshun; Guo, Xiaojian; Xu, Genjian; Rao, Dewei; Wang, Yuhui; Deng, Kaiming; Lu, Ruifeng

2017-10-25

Carbon dioxide as a greenhouse gas causes severe impacts on the environment, whereas it is also a necessary chemical feedstock that can be converted into carbon-based fuels via electrochemical reduction. To efficiently and reversibly capture CO 2 , it is important to find novel materials for a good balance between adsorption and desorption. In this study, we performed first-principles calculations and grand canonical Monte Carlo (GCMC) simulations, to systematically study metal-embedded carbon nitride (C 2 N) nanosheets for CO 2 capture. Our first-principles results indicated that Ca atoms can be uniformly trapped in the cavity center of C 2 N structure, while the transition metals (Sc, Ti, V, Cr, Mn, Fe, Co) are favorably embedded in the sites off the center of the cavity. The determined maximum number of CO 2 molecules with strong physisorption showed that Ca-embedded C 2 N monolayer is the most promising CO 2 adsorbent among all considered metal-embedded materials. Moreover, GCMC simulations revealed that at room temperature the gravimetric density for CO 2 adsorbed on Ca-embedded C 2 N reached 50 wt% at 30 bar and 23 wt% at 1 bar, higher than other layered materials, thus providing a satisfactory system for the CO 2 capture and utilization.

Peptides in headlock--a novel high-affinity and versatile peptide-binding nanobody for proteomics and microscopy.

Science.gov (United States)

Braun, Michael B; Traenkle, Bjoern; Koch, Philipp A; Emele, Felix; Weiss, Frederik; Poetz, Oliver; Stehle, Thilo; Rothbauer, Ulrich

2016-01-21

Nanobodies are highly valuable tools for numerous bioanalytical and biotechnical applications. Here, we report the characterization of a nanobody that binds a short peptide epitope with extraordinary affinity. Structural analysis reveals an unusual binding mode where the extended peptide becomes part of a β-sheet structure in the nanobody. This interaction relies on sequence-independent backbone interactions augmented by a small number of specificity-determining side chain contacts. Once bound, the peptide is fastened by two nanobody side chains that clamp it in a headlock fashion. Exploiting this unusual binding mode, we generated a novel nanobody-derived capture and detection system. Matrix-coupled nanobody enables the fast and efficient isolation of epitope-tagged proteins from prokaryotic and eukaryotic expression systems. Additionally, the fluorescently labeled nanobody visualizes subcellular structures in different cellular compartments. The high-affinity-binding and modifiable peptide tag of this system renders it a versatile and robust tool to combine biochemical analysis with microscopic studies.

The Cutting Edge of Affinity Electrophoresis Technology

Science.gov (United States)

Kinoshita, Eiji; Kinoshita-Kikuta, Emiko; Koike, Tohru

2015-01-01

Affinity electrophoresis is an important technique that is widely used to separate and analyze biomolecules in the fields of biology and medicine. Both quantitative and qualitative information can be gained through affinity electrophoresis. Affinity electrophoresis can be applied through a variety of strategies, such as mobility shift electrophoresis, charge shift electrophoresis or capillary affinity electrophoresis. These strategies are based on changes in the electrophoretic patterns of biological macromolecules that result from interactions or complex-formation processes that induce changes in the size or total charge of the molecules. Nucleic acid fragments can be characterized through their affinity to other molecules, for example transcriptional factor proteins. Hydrophobic membrane proteins can be identified by means of a shift in the mobility induced by a charged detergent. The various strategies have also been used in the estimation of association/disassociation constants. Some of these strategies have similarities to affinity chromatography, in that they use a probe or ligand immobilized on a supported matrix for electrophoresis. Such methods have recently contributed to profiling of major posttranslational modifications of proteins, such as glycosylation or phosphorylation. Here, we describe advances in analytical techniques involving affinity electrophoresis that have appeared during the last five years. PMID:28248262

Aluminum-based water treatment residual use in a constructed wetland for capturing urban runoff phosphorus: Column study

Science.gov (United States)

Aluminum-based water treatment residuals (Al-WTR) have a strong affinity to sorb phosphorus. In a proof-of-concept greenhouse column study, Al-WTR was surface-applied at 0, 62, 124, and 248 Mg/ha to 15 cm of soil on top of 46 cm of sand; Al-WTR rates were estimated to capture 0, 10, 20, and 40 year...

Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.

Science.gov (United States)

Aguda, Adeleke H; Lavallee, Vincent; Cheng, Ping; Bott, Tina M; Meimetis, Labros G; Law, Simon; Nguyen, Nham T; Williams, David E; Kaleta, Jadwiga; Villanueva, Ivan; Davies, Julian; Andersen, Raymond J; Brayer, Gary D; Brömme, Dieter

2016-08-26

Natural products are an important source of novel drug scaffolds. The highly variable and unpredictable timelines associated with isolating novel compounds and elucidating their structures have led to the demise of exploring natural product extract libraries in drug discovery programs. Here we introduce affinity crystallography as a new methodology that significantly shortens the time of the hit to active structure cycle in bioactive natural product discovery research. This affinity crystallography approach is illustrated by using semipure fractions of an actinomycetes culture extract to isolate and identify a cathepsin K inhibitor and to compare the outcome with the traditional assay-guided purification/structural analysis approach. The traditional approach resulted in the identification of the known inhibitor antipain (1) and its new but lower potency dehydration product 2, while the affinity crystallography approach led to the identification of a new high-affinity inhibitor named lichostatinal (3). The structure and potency of lichostatinal (3) was verified by total synthesis and kinetic characterization. To the best of our knowledge, this is the first example of isolating and characterizing a potent enzyme inhibitor from a partially purified crude natural product extract using a protein crystallographic approach.

Affine Fullerene C60 in a GS-Quasigroup

Directory of Open Access Journals (Sweden)

Vladimir Volenec

2014-01-01

Full Text Available It will be shown that the affine fullerene C60, which is defined as an affine image of buckminsterfullerene C60, can be obtained only by means of the golden section. The concept of the affine fullerene C60 will be constructed in a general GS-quasigroup using the statements about the relationships between affine regular pentagons and affine regular hexagons. The geometrical interpretation of all discovered relations in a general GS-quasigroup will be given in the GS-quasigroup C(1/2(1+5.

Affinity Spaces and 21st Century Learning

Science.gov (United States)

Gee, James Paul

2017-01-01

This article discusses video games as "attractors" to "affinity spaces." It argues that affinity spaces are key sites today where people teach and learn 21st Century skills. While affinity spaces are proliferating on the Internet as interest-and-passion-driven sites devoted to a common set of endeavors, they are not new, just…

Plasmon tsunamis on metallic nanoclusters.

Science.gov (United States)

Lucas, A A; Sunjic, M

2012-03-14

A model is constructed to describe inelastic scattering events accompanying electron capture by a highly charged ion flying by a metallic nanosphere. The electronic energy liberated by an electron leaving the Fermi level of the metal and dropping into a deep Rydberg state of the ion is used to increase the ion kinetic energy and, simultaneously, to excite multiple surface plasmons around the positively charged hole left behind on the metal sphere. This tsunami-like phenomenon manifests itself as periodic oscillations in the kinetic energy gain spectrum of the ion. The theory developed here extends our previous treatment (Lucas et al 2011 New J. Phys. 13 013034) of the Ar(q+)/C(60) charge exchange system. We provide an analysis of how the individual multipolar surface plasmons of the metallic sphere contribute to the formation of the oscillatory gain spectrum. Gain spectra showing characteristic, tsunami-like oscillations are simulated for Ar(15+) ions capturing one electron in distant collisions with Al and Na nanoclusters.

On the structure of self-affine convex bodies

Energy Technology Data Exchange (ETDEWEB)

Voynov, A S [M. V. Lomonosov Moscow State University, Faculty of Mechanics and Mathematics, Moscow (Russian Federation)

2013-08-31

We study the structure of convex bodies in R{sup d} that can be represented as a union of their affine images with no common interior points. Such bodies are called self-affine. Vallet's conjecture on the structure of self-affine bodies was proved for d = 2 by Richter in 2011. In the present paper we disprove the conjecture for all d≥3 and derive a detailed description of self-affine bodies in R{sup 3}. Also we consider the relation between properties of self-affine bodies and functional equations with a contraction of an argument. Bibliography: 10 titles.

Three-Dimensional Inverse Opal Photonic Crystal Substrates toward Efficient Capture of Circulating Tumor Cells.

Science.gov (United States)

Xu, Hongwei; Dong, Biao; Xiao, Qiaoqin; Sun, Xueke; Zhang, Xinran; Lyu, Jiekai; Yang, Yudan; Xu, Lin; Bai, Xue; Zhang, Shuang; Song, Hongwei

2017-09-13

Artificial fractal structures have attracted considerable scientific interest in circulating tumor cells (CTCs) detection and capture, which plays a pivotal role in the diagnosis and prognosis of cancer. Herein, we designed a bionic TiO 2 inverse opal photonic crystal (IOPC) structure for highly efficient immunocapture of CTCs by combination of a magnetic Fe 3 O 4 @C6@silane nanoparticles with anti-EpCAM (antiepithelial cell adhesion molecule) and microchannel structure. Porous structure and dimension of IOPC TiO 2 can be precisely controlled for mimicking cellular components, and anti-EpCAM antibody was further modified on IOPC interface by conjugating with polydopamine (PDA). The improvement of CTCs capture efficiency reaches a surprising factor of 20 for the IOPC interface compared to that on flat glass, suggesting that the IOPCs are responsible for the dramatic enhancement of the capture efficiency of MCF-7 cells. IOPC substrate with pore size of 415 nm leads to the optimal CTCs capture efficiency of 92% with 1 mL/h. Besides the cell affinity, IOPCs also have the advantage of light scattering property which can enhance the excitation and emission light of fluorescence labels, facilitating the real-time monitoring of CTCs capture. The IOPC-based platform demonstrates excellent performance in CTCs capture, which will take an important step toward specific recognition of disease-related rare cells.

Energetics of charged metal clusters containing vacancies

Science.gov (United States)

Pogosov, Valentin V.; Reva, Vitalii I.

2018-01-01

We study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters cv (relative concentration of vacancies) and RN,v -1, RN ,v being cluster radii. We obtain expressions of the ionization potential and electron affinity in the form of corrections to electron work function, which require only the characteristics of 3D defect-free metal. The Kohn-Sham method is used to calculate the electron profiles, ionization potential, electron affinity, electrical capacitance; dissociation, cohesion, and monovacancy-formation energies of the small perfect clusters NaN, MgN, AlN (N ≤ 270) and the clusters containing a monovacancy (N ≥ 12) in the stabilized-jellium model. The quantum-sized dependences for monovacancy-formation energies are calculated for the Schottky scenario and the "bubble blowing" scenario, and their asymptotic behavior is also determined. It is shown that the asymptotical behaviors of size dependences for these two mechanisms differ from each other and weakly depend on the number of atoms in the cluster. The contribution of monovacancy to energetics of charged clusters and the size dependences of their characteristics and asymptotics are discussed. It is shown that the difference between the characteristics for the neutral and charged clusters is entirely determined by size dependences of ionization potential and electron affinity. Obtained analytical dependences may be useful for the analysis of the results of photoionization experiments and for the estimation of the size dependences of the vacancy concentration including the vicinity of the melting point.

Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation.

Science.gov (United States)

Arokiyanathan, Agnes Lincy; Lakshmipathi, Senthilkumar

2017-11-18

A computational study of metal difluorides (MF 2 ; M = Ca to Zn) and their interactions with carbon dioxide and water molecules was performed. The structural parameter values obtained and the results of AIM analysis and energy decomposition analysis indicated that the Ca-F bond is weaker and less ionic than the bonds in the transition metal difluorides. A deformation density plot revealed the stablizing influence of the Jahn-Teller effect in nonlinear MF 2 molecules (e.g., where M= Sc, Ti, Cr). An anaysis of the metal K-edge peaks of the difluorides showed that shifts in the edge energy were due to the combined effects of the ionicity, effective nuclear charge, and the spin state of the metal. The interactions of CO 2 with ScF 2 (Scc3 geometry) and TiF 2 (Tic2 geometry) caused CO 2 to shift from its usual linear geometry to a bent geometry (η 2 (C=O) binding mode), while it retained its linear geometry (η 1 (O) binding mode) when it interacted with the other metal difluorides. Energy decomposition analysis showed that, among the various geometries considered, the Scc3 and Tic2 geometries possessed the highest interaction energies and orbital interaction energies. Heavier transition metal difluorides showed stronger affinities for H 2 O, whereas the lighter transition metal (Sc and Ti) difluorides preferred CO 2 . Overall, the results of this study suggest that fluorides of lighter transition metals with partially filled d orbitals (e.g., Sc and Ti) could be used for CO 2 capture under moist conditions. Graphical abstract Interaction of metal difluorides with carbon dioxide and water.

Neutron Capture and Transmission Measurements and Resonance Parameter Analysis of Niobium

International Nuclear Information System (INIS)

NJ Drindak; JA Burke; G Leinweber; JA Helm; JG Hoole; RC Block; Y Danon; RE Slovacek; BE Moretti; CJ Werner; ME Overberg; SA Kolda; MJ Trbovich; DP Barry

2005-01-01

Epithermal neutron capture and transmission measurements were performed using the time-of-flight method at the RPI linac using metallic Nb samples. The capture measurements were made at the 25-meter flight station with a 16-section sodium iodide multiplicity detector and the transmission measurements at the 25-meter flight station with a Li-6 glass scintillation detector. Resonance parameters were determined for all resonances up to 500eV with a combined analysis of capture and transmission data using the multi-level R-matrix Bayesian code SAMMY. The present results are compared to those presented in ENDF/B-VI, updated through Release 3

Polynomials associated with equilibria of affine Toda-Sutherland systems

International Nuclear Information System (INIS)

Odake, S; Sasaki, R

2004-01-01

An affine Toda-Sutherland system is a quasi-exactly solvable multi-particle dynamics based on an affine simple root system. It is a 'cross' between two well-known integrable multi-particle dynamics, an affine Toda molecule (exponential potential, periodic nearest-neighbour interaction) and a Sutherland system (inverse sine-square interaction). Polynomials describing the equilibrium positions of affine Toda-Sutherland systems are determined for all affine simple root systems

Different endothelin receptor affinities in dog tissues

International Nuclear Information System (INIS)

Loeffler, B.M.L.; Loehrer, W.

1991-01-01

Endothelin (ET) is a long-lasting potent vasoconstrictor-peptide. Here the authors report different binding affinities of endothelin-1 (ET-1) to ET-receptors of various dog tissues. Crude microsomal fractions were prepared after homogenisation of dog tissues in 50 mM Tris/HCl, 20 mM MnCl2, 1 mM EDTA, pH 7.4 by differential centrifugation. Aliquots of microsomal fractions (70 micrograms of protein) were incubated at 25 degrees C for 180 min in the presence of 20 pM 125I-ET-1 and various concentrations of cold ET-1. Four different ET-1 receptor binding affinities were found: adrenals, cerebrum, liver, heart, skeletal muscle and stomach microsomal membranes contained high affinity binding sites (Kd 50 - 80 pM, Bmax 60 - 250 fmol/mg). In cerebellum and spleen medium affinity ET-1 receptors (Kd 350 pM, Bmax 880 and 1200 fmol/mg respectively) were present. In comparison lung and kidney microsomes contained a low affinity ET-1 receptor (Kd 800 and 880 pM, Bmax 1600 and 350 fmol/mg). Receptors of even lower affinity were present in heart, intestine and liver microsomes with Kd values of 3 - 6 nM

Duals of Affine Grassmann Codes and Their Relatives

DEFF Research Database (Denmark)

Beelen, P.; Ghorpade, S. R.; Hoholdt, T.

2012-01-01

Affine Grassmann codes are a variant of generalized Reed-Muller codes and are closely related to Grassmann codes. These codes were introduced in a recent work by Beelen Here, we consider, more generally, affine Grassmann codes of a given level. We explicitly determine the dual of an affine...... Grassmann code of any level and compute its minimum distance. Further, we ameliorate the results by Beelen concerning the automorphism group of affine Grassmann codes. Finally, we prove that affine Grassmann codes and their duals have the property that they are linear codes generated by their minimum......-weight codewords. This provides a clean analogue of a corresponding result for generalized Reed-Muller codes....

Functionalized metal organic frameworks for effective capture of radioactive organic iodides

KAUST Repository

Li, Baiyan; Dong, Xinglong; Wang, Hao; Ma, Dingxuan; Tan, Kui; Shi, Zhan; Chabal, Yves J.; Han, Yu; Li, Jing

2017-01-01

Highly efficient capture of radioactive organic iodides (ROIs) from off-gas mixtures remains a substantial challenge for nuclear waste treatment. Current materials utilized for ROI sequestration suffer from low capacity, high cost (e.g. use of noble

On affine non-negative matrix factorization

DEFF Research Database (Denmark)

Laurberg, Hans; Hansen, Lars Kai

2007-01-01

We generalize the non-negative matrix factorization (NMF) generative model to incorporate an explicit offset. Multiplicative estimation algorithms are provided for the resulting sparse affine NMF model. We show that the affine model has improved uniqueness properties and leads to more accurate id...

Femtomolar Ln(III) affinity in peptide-based ligands containing unnatural chelating amino acids.

Science.gov (United States)

Niedźwiecka, Agnieszka; Cisnetti, Federico; Lebrun, Colette; Delangle, Pascale

2012-05-07

The incorporation of unnatural chelating amino acids in short peptide sequences leads to lanthanide-binding peptides with a higher stability than sequences built exclusively from natural residues. In particular, the hexadentate peptide P(22), which incorporates two unnatural amino acids Ada(2) with aminodiacetate chelating arms, showed picomolar affinity for Tb(3+). To design peptides with higher denticity, expected to show higher affinity for Ln(3+), we synthesized the novel unnatural amino acid Ed3a(2) which carries an ethylenediamine triacetate side-chain and affords a pentadentate coordination site. The synthesis of the derivative Fmoc-Ed3a(2)(tBu)(3)-OH, with appropriate protecting groups for direct use in the solid phase peptide synthesis (Fmoc strategy), is described. The two high denticity peptides P(HD2) (Ac-Trp-Ed3a(2)-Pro-Gly-Ada(2)-Gly-NH(2)) and P(HD5) (Ac-Trp-Ada(2)-Pro-Gly-Ed3a(2)-Gly-NH(2)) led to octadentate Tb(3+) complexes with femtomolar stability in water. The position of the high denticity amino acid Ed3a(2) in the hexapeptide sequence appears to be critical for the control of the metal complex speciation. Whereas P(HD5) promotes the formation of polymetallic species in excess of Ln(3+), P(HD2) forms exclusively the mononuclear complex. The octadentate coordination of Tb(3+) by both P(HD) leads to total dehydration of the metal ion in the mononuclear complexes with long luminescence lifetimes (>2 ms). Hence, we demonstrated that unnatural amino acids carrying polyaminocarboxylate side-chains are interesting building blocks to design high affinity Ln-binding peptides. In particular the novel peptide P(HD2) forms a unique octadentate Tb(3+) complex with femtomolar stability in water and an improvement of the luminescence properties with respect to the trisaquo TbP(22) complex by a factor of 4.

Utilization of ICP/OES for the determination of trace metal binding to different humic fractions.

Science.gov (United States)

de la Rosa, G; Peralta-Videa, J R; Gardea-Torresdey, J L

2003-02-28

In this study, the use of inductively coupled plasma/optical emission spectrometry (ICP/OES) to determine multi-metal binding to three biomasses, Sphagnum peat moss, humin and humic acids is reported. All the investigations were performed under part per billion (ppb) concentrations. Batch pH profile experiments were performed using multi-metal solutions of Cd(II), Cu(II), Pb(II), Ni(II), Cr(III) and Cr(VI). The results showed that at pH 2 and 3, the metal affinity of the three biomasses exposed to the multi-metal solution that included Cr(III) presented the following order: Cu(II), Pb(II)>Ni(II)>Cr(III)>Cd(II). On the other hand, when Cr(VI) was in the heavy metal mixture, Sphagnum peat moss and humin showed the following affinity: Cu(II), Pb(II)>Ni(II)>Cr(VI)>Cd(II); however, the affinity of the humic acids was: Cu(II)>Pb(II), Cr(VI)>Ni(II)>Cd(II). The results demonstrated that pH values of 4 and 5 were the most favorable for the heavy metal binding process. At pH 5, all the metals, except for Cr(VI), were bound between 90 and 100% to the three biomasses. However, the binding capacity of humic acids decreased at pH 6 in the presence of Cr(VI). The results showed that the ICP/OES permits the determination of heavy metal binding to organic matter at ppb concentration. These results will be very useful in understanding the role of humic substances in the fate and transport of heavy metals, and thus could provide information to develop new methodologies for the removal of low concentrations of toxic heavy metals from contaminated waters.

Peptides in headlock – a novel high-affinity and versatile peptide-binding nanobody for proteomics and microscopy

Science.gov (United States)

Braun, Michael B.; Traenkle, Bjoern; Koch, Philipp A.; Emele, Felix; Weiss, Frederik; Poetz, Oliver; Stehle, Thilo; Rothbauer, Ulrich

2016-01-01

Nanobodies are highly valuable tools for numerous bioanalytical and biotechnical applications. Here, we report the characterization of a nanobody that binds a short peptide epitope with extraordinary affinity. Structural analysis reveals an unusual binding mode where the extended peptide becomes part of a β-sheet structure in the nanobody. This interaction relies on sequence-independent backbone interactions augmented by a small number of specificity-determining side chain contacts. Once bound, the peptide is fastened by two nanobody side chains that clamp it in a headlock fashion. Exploiting this unusual binding mode, we generated a novel nanobody-derived capture and detection system. Matrix-coupled nanobody enables the fast and efficient isolation of epitope-tagged proteins from prokaryotic and eukaryotic expression systems. Additionally, the fluorescently labeled nanobody visualizes subcellular structures in different cellular compartments. The high-affinity-binding and modifiable peptide tag of this system renders it a versatile and robust tool to combine biochemical analysis with microscopic studies. PMID:26791954

Improving image segmentation by learning region affinities

Energy Technology Data Exchange (ETDEWEB)

Prasad, Lakshman [Los Alamos National Laboratory; Yang, Xingwei [TEMPLE UNIV.; Latecki, Longin J [TEMPLE UNIV.

2010-11-03

We utilize the context information of other regions in hierarchical image segmentation to learn new regions affinities. It is well known that a single choice of quantization of an image space is highly unlikely to be a common optimal quantization level for all categories. Each level of quantization has its own benefits. Therefore, we utilize the hierarchical information among different quantizations as well as spatial proximity of their regions. The proposed affinity learning takes into account higher order relations among image regions, both local and long range relations, making it robust to instabilities and errors of the original, pairwise region affinities. Once the learnt affinities are obtained, we use a standard image segmentation algorithm to get the final segmentation. Moreover, the learnt affinities can be naturally unutilized in interactive segmentation. Experimental results on Berkeley Segmentation Dataset and MSRC Object Recognition Dataset are comparable and in some aspects better than the state-of-art methods.

Selection of imprinted nanoparticles by affinity chromatography.

Science.gov (United States)

Guerreiro, António R; Chianella, Iva; Piletska, Elena; Whitcombe, Michael J; Piletsky, Sergey A

2009-04-15

Soluble molecularly imprinted nanoparticles were synthesised via iniferter initiated polymerisation and separated by size via gel permeation chromatography. Subsequent fractionation of these particles by affinity chromatography allowed the separation of high affinity fractions from the mixture of nanoparticles. Fractions selected this way possess affinity similar to that of natural antibodies (K(d) 6.6x10(-8)) M and were also able to discriminate between related functional analogues of the template.

Contractions of affine spherical varieties

International Nuclear Information System (INIS)

Arzhantsev, I V

1999-01-01

The language of filtrations and contractions is used to describe the class of G-varieties obtainable as the total spaces of the construction of contraction applied to affine spherical varieties, which is well-known in invariant theory. These varieties are local models for arbitrary affine G-varieties of complexity 1 with a one-dimensional categorical quotient. As examples, reductive algebraic semigroups and three-dimensional SL 2 -varieties are considered

Carbon Capture via Chemical-Looping Combustion and Reforming

Energy Technology Data Exchange (ETDEWEB)

Johansson, Marcus; Mattisson, Tobias; Ryden, Magnus; Lyngfelt, Anders

2006-10-15

Chemical-looping combustion (CLC) is a combustion technology with inherent separation of the greenhouse gas CO{sub 2}. The technique involves the use of a metal oxide as an oxygen carrier which transfers oxygen from combustion air to the fuel, and hence a direct contact between air and fuel is avoided. Two inter-connected fluidized beds, a fuel reactor and an air reactor, are used in the process. In the fuel reactor, the metal oxide is reduced by the reaction with the fuel and in the air reactor; the reduced metal oxide is oxidized with air. The outlet gas from the fuel reactor consists of CO{sub 2} and H{sub 2}O, and almost pure stream of CO{sub 2} is obtained when water is condensed. Considerable research has been conducted on CLC in the last decade with respect to oxygen carrier development, reactor design, system efficiencies and prototype testing. The technique has been demonstrated successfully with both natural gas and syngas as fuel in continuous prototype reactors based on interconnected fluidized beds within the size range 0.3 - 50 kW, using different types of oxygen carriers based on the metals Ni, Co, Fe, Cu and Mn. From these tests it can be established that almost complete conversion of the fuel can be obtained and 100% CO{sub 2} capture is possible. Further, two different types of chemical-looping reforming (CLR) have been presented in recent years. CLR is a technology to produce hydrogen with inherent CO{sub 2} capture. This paper presents an overview of the research performed on CLC and CLR highlights the current status of the technology.

Computational materials chemistry for carbon capture using porous materials

International Nuclear Information System (INIS)

Sharma, Abhishek; Malani, Ateeque; Huang, Runhong; Babarao, Ravichandar

2017-01-01

Control over carbon dioxide (CO 2 ) release is extremely important to decrease its hazardous effects on the environment such as global warming, ocean acidification, etc. For CO 2 capture and storage at industrial point sources, nanoporous materials offer an energetically viable and economically feasible approach compared to chemisorption in amines. There is a growing need to design and synthesize new nanoporous materials with enhanced capability for carbon capture. Computational materials chemistry offers tools to screen and design cost-effective materials for CO 2 separation and storage, and it is less time consuming compared to trial and error experimental synthesis. It also provides a guide to synthesize new materials with better properties for real world applications. In this review, we briefly highlight the various carbon capture technologies and the need of computational materials design for carbon capture. This review discusses the commonly used computational chemistry-based simulation methods for structural characterization and prediction of thermodynamic properties of adsorbed gases in porous materials. Finally, simulation studies reported on various potential porous materials, such as zeolites, porous carbon, metal organic frameworks (MOFs) and covalent organic frameworks (COFs), for CO 2 capture are discussed. (topical review)

Alkali metals in fungi of forest soil

International Nuclear Information System (INIS)

Vinichuk, M.; Taylor, A.; Rosen, K.; Nikolova, I.; Johanson, K.J.

2009-01-01

The high affinity of forest soil fungi for alkali metals such as potassium, rubidium, caesium as well as radiocaesium is shown and discussed. Good positive correlation was found between K: Rb concentration ratios in soil and in fungi, when correlation between K: Cs concentration ratios was less pronounced. (LN)

Facile Synthesis of Mesocrystalline SnO2 Nanorods on Reduced Graphene Oxide Sheets: An Appealing Multifunctional Affinity Probe for Sequential Enrichment of Endogenous Peptides and Phosphopeptides.

Science.gov (United States)

Ma, Wen; Zhang, Feng; Li, Liping; Chen, Shuai; Qi, Limin; Liu, Huwei; Bai, Yu

2016-12-28

A novel multifunctional composite comprising mesocrystalline SnO 2 nanorods (NRs) vertically aligned on reduced graphene oxide (rGO) sheets was synthesized and developed for sequential capture of endogenous peptides and phosphopeptides. With the hydrophobicity of rGO and high affinity of SnO 2 nanorods, sequential enrichment of endogenous peptides and phosphopeptides could be easily achieved through a modulation of elution buffer. With this multifunctional nanomaterial, 36 peptides were observed from diluted bovine serum albumin (BSA) tryptic digest and 4 phosphopeptides could be selectively captured from β-casein digest. The detection limit of tryptic digest of β-casein was low to 4 × 10 -10 M, and the selectivity was up to 1:500 (molar ratio of β-casein and BSA digest). The effectiveness and robustness of rGO-SnO 2 NRs in a complex biological system was also confirmed by using human serum as a real sample. Our work is promising for small peptide enrichment and identification especially in complicated biological sample preparation, which also opens a new perspective in the design of multifunctional affinity probes for proteome or peptidome.

Elucidating differences in metal absorption efficiencies between terrestrial soft-bodied and aquatic species

DEFF Research Database (Denmark)

Owsianiak, Mikolaj; Veltman, Karin; Hauschild, Michael Zwicky

2014-01-01

species, with the covalent index being the best predictor. It is hypothesized that metal absorption by soft-bodied species in soil systems is influenced by the rate of metal supply to the membrane, while in aquatic systems accumulation is solely determined by metal affinity to membrane bound transport...... proteins. Our results imply that developing predictive terrestrial bioaccumulation and toxicity models for metals must consider metal interactions with soil solids. This may include desorption of a cation bound to soil solids through ion exchange, or metal release from soil surfaces involving breaking...

Development of a Novel Optical Biosensor for Detection of Organophoshorus Pesticides Based on Methyl Parathion Hydrolase Immobilized by Metal-Chelate Affinity

Science.gov (United States)

Lan, Wensheng; Chen, Guoping; Cui, Feng; Tan, Feng; Liu, Ran; Yushupujiang, Maolidan

2012-01-01

We have developed a novel optical biosensor device using recombinant methyl parathion hydrolase (MPH) enzyme immobilized on agarose by metal-chelate affinity to detect organophosphorus (OP) compounds with a nitrophenyl group. The biosensor principle is based on the optical measurement of the product of OP catalysis by MPH (p-nitrophenol). Briefly, MPH containing six sequential histidines (6× His tag) at its N-terminal was bound to nitrilotriacetic acid (NTA) agarose with Ni ions, resulting in the flexible immobilization of the bio-reaction platform. The optical biosensing system consisted of two light-emitting diodes (LEDs) and one photodiode. The LED that emitted light at the wavelength of the maximum absorption for p-nitrophenol served as the signal light, while the other LED that showed no absorbance served as the reference light. The optical sensing system detected absorbance that was linearly correlated to methyl parathion (MP) concentration and the detection limit was estimated to be 4 μM. Sensor hysteresis was investigated and the results showed that at lower concentration range of MP the difference got from the opposite process curves was very small. With its easy immobilization of enzymes and simple design in structure, the system has the potential for development into a practical portable detector for field applications. PMID:23012501

Rapid Diagnostic Assay for Intact Influenza Virus Using a High Affinity Hemagglutinin Binding Protein.

Science.gov (United States)

Anderson, Caitlin E; Holstein, Carly A; Strauch, Eva-Maria; Bennett, Steven; Chevalier, Aaron; Nelson, Jorgen; Fu, Elain; Baker, David; Yager, Paul

2017-06-20

Influenza is a ubiquitous and recurring infection that results in approximately 500 000 deaths globally each year. Commercially available rapid diagnostic tests are based upon detection of the influenza nucleoprotein, which are limited in that they are unable to differentiate by species and require an additional viral lysis step. Sample preprocessing can be minimized or eliminated by targeting the intact influenza virus, thereby reducing assay complexity and leveraging the large number of hemagglutinin proteins on the surface of each virus. Here, we report the development of a paper-based influenza assay that targets the hemagglutinin protein; the assay employs a combination of antibodies and novel computationally designed, recombinant affinity proteins as the capture and detection agents. This system leverages the customizability of recombinant protein design to target the conserved receptor-binding pocket of the hemagglutinin protein and to match the trimeric nature of hemagglutinin for improved avidity. Using this assay, we demonstrate the first instance of intact influenza virus detection using a combination of antibody and affinity proteins within a porous network. The recombinant head region binder based assays yield superior analytical sensitivity as compared to the antibody based assay, with lower limits of detection of 3.54 × 10 7 and 1.34 × 10 7 CEID 50 /mL for the mixed and all binder stacks, respectively. Not only does this work describe the development of a novel influenza assay, it also demonstrates the power of recombinant affinity proteins for use in rapid diagnostic assays.

A Diaminopropane-Appended Metal-Organic Framework Enabling Efficient CO2 Capture from Coal Flue Gas via a Mixed Adsorption Mechanism.

Science.gov (United States)

Milner, Phillip J; Siegelman, Rebecca L; Forse, Alexander C; Gonzalez, Miguel I; Runčevski, Tomče; Martell, Jeffrey D; Reimer, Jeffrey A; Long, Jeffrey R

2017-09-27

A new diamine-functionalized metal-organic framework comprised of 2,2-dimethyl-1,3-diaminopropane (dmpn) appended to the Mg 2+ sites lining the channels of Mg 2 (dobpdc) (dobpdc 4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) is characterized for the removal of CO 2 from the flue gas emissions of coal-fired power plants. Unique to members of this promising class of adsorbents, dmpn-Mg 2 (dobpdc) displays facile step-shaped adsorption of CO 2 from coal flue gas at 40 °C and near complete CO 2 desorption upon heating to 100 °C, enabling a high CO 2 working capacity (2.42 mmol/g, 9.1 wt %) with a modest 60 °C temperature swing. Evaluation of the thermodynamic parameters of adsorption for dmpn-Mg 2 (dobpdc) suggests that the narrow temperature swing of its CO 2 adsorption steps is due to the high magnitude of its differential enthalpy of adsorption (Δh ads = -73 ± 1 kJ/mol), with a larger than expected entropic penalty for CO 2 adsorption (Δs ads = -204 ± 4 J/mol·K) positioning the step in the optimal range for carbon capture from coal flue gas. In addition, thermogravimetric analysis and breakthrough experiments indicate that, in contrast to many adsorbents, dmpn-Mg 2 (dobpdc) captures CO 2 effectively in the presence of water and can be subjected to 1000 humid adsorption/desorption cycles with minimal degradation. Solid-state 13 C NMR spectra and single-crystal X-ray diffraction structures of the Zn analogue reveal that this material adsorbs CO 2 via formation of both ammonium carbamates and carbamic acid pairs, the latter of which are crystallographically verified for the first time in a porous material. Taken together, these properties render dmpn-Mg 2 (dobpdc) one of the most promising adsorbents for carbon capture applications.

Neutron capture studies of {sup 206}Pb at a cold neutron beam

Energy Technology Data Exchange (ETDEWEB)

Schillebeeckx, P.; Kopecky, S.; Quetel, C.R.; Tresl, I.; Wynants, R. [Institute for Reference Materials and Measurements, European Commission, Joint Research Centre, Geel (Belgium); Belgya, T.; Szentmiklosi, L. [Institute for Energy Security and Environmental Safety, Centre for Energy Research, Budapest (Hungary); Borella, A. [Institute for Reference Materials and Measurements, European Commission, Joint Research Centre, Geel (Belgium); SCK CEN, Mol (Belgium); Mengoni, A. [Nuclear Data Section, International Atomic Energy Agency (IAEA), Wagramerstrasse 5, PO Box 100, Vienna (Austria); Agenzia Nazionale per le Nuove Tecnologie, l' Energia e lo Sviluppo Economico Sostenibile (ENEA), Bologna (Italy)

2013-11-15

Gamma-ray transitions following neutron capture in {sup 206}Pb have been studied at the cold neutron beam facility of the Budapest Neutron Centre using a metallic sample enriched in {sup 206}Pb and a natural lead nitrate powder pellet. The measurements were performed using a coaxial HPGe detector with Compton suppression. The observed {gamma} -rays have been incorporated into a decay scheme for neutron capture in {sup 206}Pb. Partial capture cross sections for {sup 206}Pb(n, {gamma}) at thermal energy have been derived relative to the cross section for the 1884 keV transition after neutron capture in {sup 14}N. From the average crossing sum a total thermal neutron capture cross section of 29{sup +2}{sub -1} mb was derived for the {sup 206}Pb(n, {gamma}) reaction. The thermal neutron capture cross section for {sup 206}Pb has been compared with contributions due to both direct capture and distant unbound s-wave resonances. From the same measurements a thermal neutron-induced capture cross section of (649 {+-} 14) mb was determined for the {sup 207}Pb(n, {gamma}) reaction. (orig.)

A High Affinity Adenosine Kinase from Anopheles gambiae

Science.gov (United States)

Cassera, María B.; Ho, Meng-Chiao; Merino, Emilio F.; Burgos, Emmanuel S.; Rinaldo-Matthis, Agnes; Almo, Steven C.; Schramm, Vern L.

2011-01-01

Genome analysis revealed a mosquito orthologue of adenosine kinase in Anopheles gambiae (AgAK; the most important vector for the transmission of Plasmodium falciparum in Africa). P. falciparum are purine auxotrophs and do not express an adenosine kinase but rely on their hosts for purines. AgAK was kinetically characterized and found to have the highest affinity for adenosine (Km 8.1 nM) of any known adenosine kinase. AgAK is specific for adenosine at the nucleoside site but several nucleotide triphosphate phosphoryl donors are tolerated. The AgAK crystal structure with a bound bisubstrate analogue Ap4A (2.0 Å resolution) reveals interactions for adenosine, ATP and the geometry for phosphoryl transfer. The polyphosphate charge is partly neutralized by a bound Mg2+ ion and an ion pair to a catalytic site Arg. The AgAK structure consists of a large catalytic core in a three-layered α/β/α sandwich, and a small cap domain in contact with adenosine. The specificity and tight-binding for adenosine arises from hydrogen bond interactions of Asn14, Leu16, Leu40, Leu133, Leu168, Phe168 and Thr171 and the backbone of Ile39 and Phe168 with the adenine ring as well as through hydrogen bond interactions between Asp18, Gly64 and Asn68 and the ribosyl 2′- and 3′-hydroxyl groups. The structure is more similar to human adenosine kinase (48% identity) than to AK from Toxoplasma gondii (31% identity). With this extraordinary affinity for AgAK, adenosine is efficiently captured and converted to AMP at near the diffusion limit, suggesting an important role of this enzyme to maintain the adenine nucleotide pool. mRNA analysis verifies that AgAK transcripts are produced in the adult insects. PMID:21247194

Global affine differential geometry of hypersurfaces

CERN Document Server

Li, An-Min; Zhao, Guosong; Hu, Zejun

2015-01-01

This book draws a colorful and widespread picture of global affine hypersurface theory up to the most recent state. Moreover, the recent development revealed that affine differential geometry- as differential geometry in general- has an exciting intersection area with other fields of interest, like partial differential equations, global analysis, convex geometry and Riemann surfaces.

Ultracentrifugation and inductively coupled plasma mass spectrometry for metal-protein equilibrium studies

Energy Technology Data Exchange (ETDEWEB)

Arnquist, Isaac J.; Holcombe, James A., E-mail: holcombe@mail.utexas.edu

2012-10-15

The coupling of separation by preparative ultracentrifugation and metal detection by inductively coupled plasma mass spectrometry (ICP-MS) has been explored for metal-protein equilibrium determinations. This study characterizes the stoichiometry as well as apparent (K{sub app}) and intrinsic (K{sub int}) binding affinities of the metal-protein association for a model protein. In particular, the affinity of Cu{sup 2+} for the high affinity binding site in bovine serum albumin (BSA) is determined. Once equilibrium is established between Cu{sup 2+} and BSA, preparative ultracentrifugation moves the metalloprotein away from the meniscus, leaving unbound equilibrium copper in the protein free solution. Since the initial (total) concentrations of purified BSA and Cu{sup 2+} can be determined, the free copper concentration at equilibrium can also be determined by taking a small aliquot above the sedimenting boundary for analysis using ICP-MS. This analysis allows for the determination of free Cu{sup 2+} ion, which is identical to the equilibrium concentration prior to ultracentrifugation. From these data K{sub app} and K{sub int} were determined at two different conditions, 100 mM Tris(hydroxymethyl)aminomethane (Tris) at pH 9.53 and pH 7.93. log K{sub app} values of 17.6 and 14.6 were determined at pH 9.53 and pH 7.93, respectively. Furthermore, pH-independent log K{sub int} values of - 1.43 and - 1.04 were determined at pH 9.53 and 7.93, respectively. While the log K{sub int} at pH 9.53 was in good agreement with literature values obtained from alternative methods, K{sub int} at pH 7.93 was about 2.5 Multiplication-Sign larger than previously reported. BSA undergoes a structural rearrangement between pH 7-9, and the generally accepted pH-dependency of protein tertiary structure may be responsible for the variations in the 'intrinsic' binding constant. The Cu-BSA binding affinity was also monitored in 100 mM Tris 0.1% sodium dodecyl sulfate (SDS) solution at p

Reversible Capture and Release of Cl2 and Br2 with a Redox-Active Metal-Organic Framework.

Science.gov (United States)

Tulchinsky, Yuri; Hendon, Christopher H; Lomachenko, Kirill A; Borfecchia, Elisa; Melot, Brent C; Hudson, Matthew R; Tarver, Jacob D; Korzyński, Maciej D; Stubbs, Amanda W; Kagan, Jacob J; Lamberti, Carlo; Brown, Craig M; Dincă, Mircea

2017-04-26

Extreme toxicity, corrosiveness, and volatility pose serious challenges for the safe storage and transportation of elemental chlorine and bromine, which play critical roles in the chemical industry. Solid materials capable of forming stable nonvolatile compounds upon reaction with elemental halogens may partially mitigate these challenges by allowing safe halogen release on demand. Here we demonstrate that elemental halogens quantitatively oxidize coordinatively unsaturated Co(II) ions in a robust azolate metal-organic framework (MOF) to produce stable and safe-to-handle Co(III) materials featuring terminal Co(III)-halogen bonds. Thermal treatment of the oxidized MOF causes homolytic cleavage of the Co(III)-halogen bonds, reduction to Co(II), and concomitant release of elemental halogens. The reversible chemical storage and thermal release of elemental halogens occur with no significant losses of structural integrity, as the parent cobaltous MOF retains its crystallinity and porosity even after three oxidation/reduction cycles. These results highlight a material operating via redox mechanism that may find utility in the storage and capture of other noxious and corrosive gases.

Efficient solar-driven synthesis, carbon capture, and desalinization, STEP: solar thermal electrochemical production of fuels, metals, bleach

Energy Technology Data Exchange (ETDEWEB)

Licht, S. [Department of Chemistry, George Washington University, Washington, DC (United States)

2011-12-15

STEP (solar thermal electrochemical production) theory is derived and experimentally verified for the electrosynthesis of energetic molecules at solar energy efficiency greater than any photovoltaic conversion efficiency. In STEP the efficient formation of metals, fuels, chlorine, and carbon capture is driven by solar thermal heated endothermic electrolyses of concentrated reactants occuring at a voltage below that of the room temperature energy stored in the products. One example is CO{sub 2}, which is reduced to either fuels or storable carbon at a solar efficiency of over 50% due to a synergy of efficient solar thermal absorption and electrochemical conversion at high temperature and reactant concentration. CO{sub 2}-free production of iron by STEP, from iron ore, occurs via Fe(III) in molten carbonate. Water is efficiently split to hydrogen by molten hydroxide electrolysis, and chlorine, sodium, and magnesium from molten chlorides. A pathway is provided for the STEP decrease of atmospheric carbon dioxide levels to pre-industrial age levels in 10 years. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Accumulation of metal ions by pectinates

Science.gov (United States)

Deiana, S.; Deiana, L.; Palma, A.; Premoli, A.; Senette, C.

2009-04-01

The knowledge of the mechanisms which regulate the interactions of metal ions with partially methyl esterified linear polymers of α-1,4 linked D-galacturonic acid units (pectinates), well represented in the root inner and outer apoplasm, is of great relevance to understand the processes which control their accumulation at the soil-root interface as well as their mobilization by plant metabolites. Accumulation of a metal by pectinates can be affected by the presence of other metals so that competition or distribution could be expected depending on the similar or different affinity of the metal ions towards the binding sites, mainly represented by the carboxylate groups. In order to better understand the mechanism of accumulation in the apoplasm of several metal ions, the sorption of Cd(II), Zn(II), Cu(II), Pb(II) and Cr(III) by a Ca-polygalacturonate gel, used as model of the soil-root interface, with a degree of esterification of 18% (PGAE1) and 65% (PGAE2) was studied at pH 3.0, 4.0, 5.0 and 6.0 in the presence of CaCl2 2.5 mM.. The results show that sorption increases with increasing both the initial metal concentration and pH. A similar sorption trend was evidenced for Cu(II) and Pb(II) and for Zn(II) and Cd(II), indicating that the mechanism of sorption for these two ionic couples is quite different. As an example, at pH 6.0 and an initial metal concentration equal to 2.0 mM, the amount of Cu(II) and Pb(II) sorbed was about 1.98 mg-1 of PGAE1 while that of Cd(II) and Zn(II) was about 1.2 mg-1. Cr(III) showed a rather different sorption trend and a much higher amount (2.8 mg-1of PGAE1 at pH 6.0) was recorded. The higher affinity of Cr(III) for the polysaccharidic matrix is attributable to the formation of Cr(III) polynuclear species in solution, as shown by the distribution diagrams obtained through the MEDUSA software. On the basis of these findings, the following affinity towards the PGAE1 can be assessed: Cr(III) > Cu(II) ? Pb(II) > Zn (II) ? Cd

Study of metal/ZnO based thin film ultraviolet photodetectors: The effect of induced charges on the dynamics of photoconductivity relaxation

Science.gov (United States)

Yadav, Harish Kumar; Sreenivas, K.; Gupta, Vinay

2010-02-01

Ultraviolet photoconductivity relaxation in ZnO thin films deposited by rf magnetron sputtering are investigated. Effect of oxygen partial pressure in the reactive gas mixture and film thickness on the photoconductivity transients is studied. A different photodetector configuration comprising ZnO thin film with an ultrathin overlayer of metals like Cu, Al, Sn, Au, Cr, and Te was designed and tested. Photoresponse signal were found to be stronger (four to seven times) in these configurations than the pure ZnO thin films. Sn(30 nm)/ZnO sample exhibits highest responsivity of ˜8.57 kV/W whereas Te(20 nm)/ZnO structure presents highest sensitivity of ˜31.3×103 compared to unloaded ZnO thin film. Enhancement in the photoresponse of ZnO thin films is attributed to the change in surface conductivity due to induced charge carriers at the interface because of the difference in work function and oxygen affinity values of metal overlayer with the underlying semiconducting layer. Charge carrier transfer from the metal layer to ZnO creates a surplus of electrons at the interface; a fraction of which are captured by the defect centers (traps) at the surface whereas the remaining one represents free carriers in the conduction band and are responsible for the enhanced photoconductivity.

New unitary affine-Virasoro constructions

International Nuclear Information System (INIS)

Halpern, M.B.; Kiritsis, E.; Obers, N.A.; Poratti, M.; Yamron, J.P.

1990-01-01

This paper reports on a quasi-systematic investigation of the Virasoro master equation. The space of all affine-Virasoro constructions is organized by K-conjugation into affine-Virasoro nests, and an estimate of the dimension of the space shows that most solutions await discovery. With consistent ansatze for the master equation, large classes of new unitary nests are constructed, including quadratic deformation nests with continuous conformal weights, and unitary irrational central charge nests, which may dominate unitary rational central charge on compact g

Evaluation of commercial chromatographic adsorbents for the direct capture of polyclonal rabbit antibodies from clarified antiserum

DEFF Research Database (Denmark)

Bak, Hanne; Thomas, O.R.T.

2007-01-01

Protein A) as the affinity ligand, and differed from one another primarily with respect to the underlying base matrix. The remaining five matrices comprised various synthetic low molecular weight ligands immobilised on hydrophilic porous supports and these included: MEP HyperCel, MabSorbent AlP, Mab...... evaluated on the basis of dynamic binding capacity, recovery, and purity) were obtained, which allowed clear recommendations concerning the choice of adsorbents best suited for antibody capture from rabbit antisera, to be made....

Alternative affinity tools: more attractive than antibodies?

NARCIS (Netherlands)

Ruigrok, V.J.B.; Levisson, M.; Eppink, M.H.M.; Smidt, H.; Oost, van der J.

2011-01-01

Antibodies are the most successful affinity tools used today, in both fundamental and applied research (diagnostics, purification and therapeutics). Nonetheless, antibodies do have their limitations, including high production costs and low stability. Alternative affinity tools based on nucleic acids

Affine stochastic mortality

NARCIS (Netherlands)

Schrager, D.F.

2006-01-01

We propose a new model for stochastic mortality. The model is based on the literature on affine term structure models. It satisfies three important requirements for application in practice: analytical tractibility, clear interpretation of the factors and compatibility with financial option pricing

Rank Two Affine Manifolds in Genus 3

OpenAIRE

Aulicino, David; Nguyen, Duc-Manh

2016-01-01

We complete the classification of rank two affine manifolds in the moduli space of translation surfaces in genus three. Combined with a recent result of Mirzakhani and Wright, this completes the classification of higher rank affine manifolds in genus three.

Compositions and methods of making and using metal-organic framework compositions

KAUST Repository

Mohideen, Mohamed Infas Haja; Adil, Karim; Belmabkhout, Youssef; Eddaoudi, Mohamed; Bhatt, Prashant M.

2017-01-01

Embodiments of the present disclosure include a metal-organic framework (MOF) composition comprising one or more metal ions, a plurality of organic ligands, and a solvent, wherein the one or more metal ions associate with the plurality of organic ligands sufficient to form a MOF with kag topology. Embodiments of the present disclosure further include a method of making a MOF composition comprising contacting one or more metal ions with a plurality of organic ligands in the presence of a solvent, sufficient to form a MOF with kag topology, wherein the solvent comprises water only. Embodiments of the present disclosure also describe a method of capturing chemical species from a fluid composition comprising contacting a MOF composition with kag topology and pore size of about 3.4Å to 4.8Å with a fluid composition comprising two or more chemical species and capturing one or more captured chemical species from the fluid composition.

Compositions and methods of making and using metal-organic framework compositions

KAUST Repository

Mohideen, Mohamed Infas Haja

2017-05-04

Embodiments of the present disclosure include a metal-organic framework (MOF) composition comprising one or more metal ions, a plurality of organic ligands, and a solvent, wherein the one or more metal ions associate with the plurality of organic ligands sufficient to form a MOF with kag topology. Embodiments of the present disclosure further include a method of making a MOF composition comprising contacting one or more metal ions with a plurality of organic ligands in the presence of a solvent, sufficient to form a MOF with kag topology, wherein the solvent comprises water only. Embodiments of the present disclosure also describe a method of capturing chemical species from a fluid composition comprising contacting a MOF composition with kag topology and pore size of about 3.4Å to 4.8Å with a fluid composition comprising two or more chemical species and capturing one or more captured chemical species from the fluid composition.

Entrapment of metal clusters in metal-organic framework channels by extended hooks anchored at open metal sites.

Science.gov (United States)

Zheng, Shou-Tian; Zhao, Xiang; Lau, Samuel; Fuhr, Addis; Feng, Pingyun; Bu, Xianhui

2013-07-17

Reported here are the new concept of utilizing open metal sites (OMSs) for architectural pore design and its practical implementation. Specifically, it is shown here that OMSs can be used to run extended hooks (isonicotinates in this work) from the framework walls to the channel centers to effect the capture of single metal ions or clusters, with the concurrent partitioning of the large channel spaces into multiple domains, alteration of the host-guest charge relationship and associated guest-exchange properties, and transfer of OMSs from the walls to the channel centers. The concept of the extended hook, demonstrated here in the multicomponent dual-metal and dual-ligand system, should be generally applicable to a range of framework types.

Flexible metal-organic framework compounds: In situ studies for selective CO{sub 2} capture

Energy Technology Data Exchange (ETDEWEB)

Allen, A.J., E-mail: andrew.allen@nist.gov [Material Measurement Laboratory, National Institute of Standards and Technology (NIST), Gaithersburg, MD 20899-8520 (United States); Espinal, L.; Wong-Ng, W. [Material Measurement Laboratory, National Institute of Standards and Technology (NIST), Gaithersburg, MD 20899-8520 (United States); Queen, W.L. [NIST Center for Neutron Research, Gaithersburg, MD 20899-6102 (United States); The Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720 (United States); Brown, C.M. [NIST Center for Neutron Research, Gaithersburg, MD 20899-6102 (United States); Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716 (United States); Kline, S.R. [NIST Center for Neutron Research, Gaithersburg, MD 20899-6102 (United States); Kauffman, K.L. [National Energy Technology Laboratory (NETL), US Department of Energy, Pittsburgh, PA 15236 (United States); Culp, J.T. [National Energy Technology Laboratory (NETL), US Department of Energy, Pittsburgh, PA 15236 (United States); URS Corporation, South Park, PA 15219 (United States); Matranga, C. [National Energy Technology Laboratory (NETL), US Department of Energy, Pittsburgh, PA 15236 (United States)

2015-10-25

Results are presented that explore the dynamic structural changes occurring in two highly flexible nanocrystalline metal-organic framework (MOF) compounds during the adsorption and desorption of pure gases and binary mixtures. The Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN){sub 4}] and catena-bis(dibenzoylmethanato)-(4,4′-bipyridyl)nickel(II) chosen for this study are 3-D and 1-D porous coordination polymers (PCP) with a similar gate opening pressure response for CO{sub 2} isotherms at 303 K, but with differing degrees of flexibility for structural change to accommodate guest molecules. As such, they serve as a potential model system for evaluating the complex kinetics associated with dynamic structure changes occurring in response to gas adsorption in flexible MOF systems. Insights into the crystallographic changes occurring as the MOF pore structure expands and contracts in response to interactions with CO{sub 2}, N{sub 2}, and CO{sub 2}/N{sub 2} mixtures have been obtained from in situ small-angle neutron scattering and neutron diffraction, combined with ex situ X-ray diffraction structure measurements. The role of structure in carbon capture functionality is discussed with reference to the ongoing characterization challenges and a possible materials-by-design approach. - Graphical abstract: We present in situ small-angle neutron scattering results for two flexible metal-organic frameworks (MOFs). The figure shows that for one (NiBpene, high CO{sub 2} adsorption) the intensity of the Bragg peak for the expandable d-spacing most associated with CO{sub 2} adsorption varies approximately with the isotherm, while for the other (NiDBM-Bpy, high CO{sub 2} selectivity) the d-spacing, itself, varies with the isotherm. The cartoons show the proposed modes of structural change. - Highlights: • Dynamic structures of two flexible MOF CO{sub 2} sorbent compounds are compared in situ. • These porous solid sorbents serve as models for pure & dual gas adsorption. • Different

Optimal Performance Simulation of a Metal Fiber Filter for Capturing Radioactive Aerosols

International Nuclear Information System (INIS)

Lee, Seung Uk; Lee, Chan Hyun; Park, Min Chan; Lee, Jaek Eun

2016-01-01

In this study, the metal fiber filter used for removing radioactive aerosol is systematically dissected and studied in order to figure out the optimal design which can be applied to the actual operation conditions in nuclear heating, ventilation and air conditioning (HVAC) systems for particle collection. In order to derive the optimal design for metal fiber HEPA filter, a numerical model is developed and its results are compared to experimental data to test reliability. Moreover, sensitivity analysis is performed using important parameters to determine which parameters have large influence on the filter performance. Using the model developed in this study, optimal design parameters for pleated metal fiber filters are derived which include fiber diameter less than 4 μm, solidity larger than 0.2, filter thickness larger than 1 mm, and face velocity lower than 5 cm/s. With these conditions, the metal filter qualified for the HEPA filter standard which specified 99.97% efficiency in the 0.3 μm particle size range.

Peroxotitanates for Biodelivery of Metals

Energy Technology Data Exchange (ETDEWEB)

Hobbs, David; Elvington, M.

2009-02-11

Metal-based drugs are largely undeveloped in pharmacology. One limiting factor is the systemic toxicity of metal-based compounds. A solid-phase, sequestratable delivery agent for local delivery of metals could reduce systemic toxicity, facilitating new drug development in this nascent area. Amorphous peroxotitanates (APT) are ion exchange materials with high affinity for several heavy metal ions, and have been proposed to deliver or sequester metal ions in biological contexts. In the current study, we tested a hypothesis that APT are able to deliver metals or metal compounds to cells. We exposed fibroblasts (L929) or monocytes (THP1) to metal-APT materials for 72 h in vitro, then measured cellular mitochondrial activity (SDH-MTT method) to assess the biological impact of the metal-APT materials vs. metals or APT alone. APT alone did not significantly affect cellular mitochondrial activity, but all metal-APT materials suppressed the mitochondrial activity of fibroblasts (by 30-65% of controls). The concentration of metal-APT materials required to suppress cellular mitochondrial activity was below that required for metals alone, suggesting that simple extracellular release of the metals from the metal-APT materials was not the primary mechanism of mitochondrial suppression. In contrast to fibroblasts, no metal-APT material had a measurable effect on THP1 monocyte mitochondrial activity, despite potent suppression by metals alone. This latter result suggested that 'biodelivery' by metal-APT materials may be cell type-specific. Therefore, it appears that APT are plausible solid phase delivery agents of metals or metal compounds to some types of cells for potential therapeutic effect.

Low uptake affinity cultivars with biochar to tackle Cd-tainted rice — A field study over four rice seasons in Hunan, China

International Nuclear Information System (INIS)

Chen, De; Guo, Hu; Li, Ruiyue; Li, Lianqing; Pan, Genxing; Chang, Andrew; Joseph, Stephen

2016-01-01

Biochar is becoming an environmentally friendly material for remediation of heavy metal contaminated soils and improving food safety. A field trial over four rice seasons was conducted to investigate the use of biochar and low Cd accumulating cultivars on Cd uptake in a heavy metal contaminated soil. Wheat straw derived biochar was applied at 0, 20 and 40 t ha"−"1. Two rice cultivars with differing Cd accumulation abilities were selected in each season. The results showed that both biochar and low Cd affinity cultivars significantly reduced rice grain Cd accumulation. Biochar had no significant effect the first season but thereafter consistently reduced rice grain Cd by a maximum of 61, 86 and 57% over the next three seasons. Zn accumulation in the rice grains was not decreased by biochar application, although available soil Zn was sharply reduced (35–91%). Indica conventional rice cultivars had much lower Cd, but higher Zn and lower Cd/Zn ratios in the grain than indica hybrid cultivars. Biochar was more effective for mitigating grain Cd accumulation in low Cd affinity cultivars than in high affinity cultivars. Soil pH was sustainably increased (up to nearly 1 unit) while available Cd significantly decreased by a maximum of 85% after biochar addition. The translocation of Cd from rice roots to shoots was reduced from 20 to 80% by biochar. Low uptake affinity cultivars combined with biochar reduced late rice grain Cd concentration and Cd/Zn ratios by 69–80% and 72–80%, respectively. It indicated that the management of combining biochar and low Cd affinity cultivars should be an efficient way to remediate Cd contaminated rice paddies and reduce health risk associated with consuming rice from these soils. - Highlights: • Biochar sustainably reduced soil Cd availability and Cd translocation in rice plant. • Indica conventional cultivars had lower Cd but higher Zn in grains than hybrid ones. • Biochar significantly reduced grain Cd and Cd/Zn ratio, though

Dynamics of Open Systems with Affine Maps

International Nuclear Information System (INIS)

Zhang Da-Jian; Liu Chong-Long; Tong Dian-Min

2015-01-01

Many quantum systems of interest are initially correlated with their environments and the reduced dynamics of open systems are an interesting while challenging topic. Affine maps, as an extension of completely positive maps, are a useful tool to describe the reduced dynamics of open systems with initial correlations. However, it is unclear what kind of initial state shares an affine map. In this study, we give a sufficient condition of initial states, in which the reduced dynamics can always be described by an affine map. Our result shows that if the initial states of the combined system constitute a convex set, and if the correspondence between the initial states of the open system and those of the combined system, defined by taking the partial trace, is a bijection, then the reduced dynamics of the open system can be described by an affine map. (paper)

USING MICROSCALE THERMOPHORESIS TO EASILY MEASURE BINDING AFFINITY

Directory of Open Access Journals (Sweden)

Dennis Breitsprecher*

2018-03-01

Full Text Available While it’s very common for biologists and chemists to test whether or not two molecules interact with each other, it’s much more useful to gather information on the nature of that interaction. How strong is it? How long will it last? What does that mean for its biological function? One way to answer these questions is to study affinity. Binding affinity is defined as the strength of the binding interaction between a single biomolecule to its binding partner, or ligand, and it can be quantifiably measured, providing information on whether or not molecules are interacting, as well as assigning a value to the affinity. When measuring binding affinity, there are several parameters to look at, but the dissociation constant (Kd, which defines the likelihood that an interaction between two molecules will break, is a very common measurement. The smaller the dissociation constant, the more tightly bound the ligand is, and the higher the affinity is between the two molecules.

Single-Step Affinity Purification for Fungal Proteomics ▿ †

OpenAIRE

Liu, Hui-Lin; Osmani, Aysha H.; Ukil, Leena; Son, Sunghun; Markossian, Sarine; Shen, Kuo-Fang; Govindaraghavan, Meera; Varadaraj, Archana; Hashmi, Shahr B.; De Souza, Colin P.; Osmani, Stephen A.

2010-01-01

A single-step protein affinity purification protocol using Aspergillus nidulans is described. Detailed protocols for cell breakage, affinity purification, and depending on the application, methods for protein release from affinity beads are provided. Examples defining the utility of the approaches, which should be widely applicable, are included.

The Structure of Affine Buildings

CERN Document Server

Weiss, Richard M

2009-01-01

In The Structure of Affine Buildings, Richard Weiss gives a detailed presentation of the complete proof of the classification of Bruhat-Tits buildings first completed by Jacques Tits in 1986. The book includes numerous results about automorphisms, completions, and residues of these buildings. It also includes tables correlating the results in the locally finite case with the results of Tits's classification of absolutely simple algebraic groups defined over a local field. A companion to Weiss's The Structure of Spherical Buildings, The Structure of Affine Buildings is organized around the clas

The dynamics of metric-affine gravity

International Nuclear Information System (INIS)

Vitagliano, Vincenzo; Sotiriou, Thomas P.; Liberati, Stefano

2011-01-01

Highlights: → The role and the dynamics of the connection in metric-affine theories is explored. → The most general second order action does not lead to a dynamical connection. → Including higher order invariants excites new degrees of freedom in the connection. → f(R) actions are also discussed and shown to be a non- representative class. - Abstract: Metric-affine theories of gravity provide an interesting alternative to general relativity: in such an approach, the metric and the affine (not necessarily symmetric) connection are independent quantities. Furthermore, the action should include covariant derivatives of the matter fields, with the covariant derivative naturally defined using the independent connection. As a result, in metric-affine theories a direct coupling involving matter and connection is also present. The role and the dynamics of the connection in such theories is explored. We employ power counting in order to construct the action and search for the minimal requirements it should satisfy for the connection to be dynamical. We find that for the most general action containing lower order invariants of the curvature and the torsion the independent connection does not carry any dynamics. It actually reduces to the role of an auxiliary field and can be completely eliminated algebraically in favour of the metric and the matter field, introducing extra interactions with respect to general relativity. However, we also show that including higher order terms in the action radically changes this picture and excites new degrees of freedom in the connection, making it (or parts of it) dynamical. Constructing actions that constitute exceptions to this rule requires significant fine tuned and/or extra a priori constraints on the connection. We also consider f(R) actions as a particular example in order to show that they constitute a distinct class of metric-affine theories with special properties, and as such they cannot be used as representative toy

Structural analysis of dihydrofolate reductases enables rationalization of antifolate binding affinities and suggests repurposing possibilities.

Science.gov (United States)

Bhosle, Amrisha; Chandra, Nagasuma

2016-03-01

Antifolates are competitive inhibitors of dihydrofolate reductase (DHFR), a conserved enzyme that is central to metabolism and widely targeted in pathogenic diseases, cancer and autoimmune disorders. Although most clinically used antifolates are known to be target specific, some display a fair degree of cross-reactivity with DHFRs from other species. A method that enables identification of determinants of affinity and specificity in target DHFRs from different species and provides guidelines for the design of antifolates is currently lacking. To address this, we first captured the potential druggable space of a DHFR in a substructure called the 'supersite' and classified supersites of DHFRs from 56 species into 16 'site-types' based on pairwise structural similarity. Analysis of supersites across these site-types revealed that DHFRs exhibit varying extents of dissimilarity at structurally equivalent positions in and around the binding site. We were able to explain the pattern of affinities towards chemically diverse antifolates exhibited by DHFRs of different site-types based on these structural differences. We then generated an antifolate-DHFR network by mapping known high-affinity antifolates to their respective supersites and used this to identify antifolates that can be repurposed based on similarity between supersites or antifolates. Thus, we identified 177 human-specific and 458 pathogen-specific antifolates, a large number of which are supported by available experimental data. Thus, in the light of the clinical importance of DHFR, we present a novel approach to identifying differences in the druggable space of DHFRs that can be utilized for rational design of antifolates. © 2016 Federation of European Biochemical Societies.

Spectral affinity in protein networks.

Science.gov (United States)

Voevodski, Konstantin; Teng, Shang-Hua; Xia, Yu

2009-11-29

Protein-protein interaction (PPI) networks enable us to better understand the functional organization of the proteome. We can learn a lot about a particular protein by querying its neighborhood in a PPI network to find proteins with similar function. A spectral approach that considers random walks between nodes of interest is particularly useful in evaluating closeness in PPI networks. Spectral measures of closeness are more robust to noise in the data and are more precise than simpler methods based on edge density and shortest path length. We develop a novel affinity measure for pairs of proteins in PPI networks, which uses personalized PageRank, a random walk based method used in context-sensitive search on the Web. Our measure of closeness, which we call PageRank Affinity, is proportional to the number of times the smaller-degree protein is visited in a random walk that restarts at the larger-degree protein. PageRank considers paths of all lengths in a network, therefore PageRank Affinity is a precise measure that is robust to noise in the data. PageRank Affinity is also provably related to cluster co-membership, making it a meaningful measure. In our experiments on protein networks we find that our measure is better at predicting co-complex membership and finding functionally related proteins than other commonly used measures of closeness. Moreover, our experiments indicate that PageRank Affinity is very resilient to noise in the network. In addition, based on our method we build a tool that quickly finds nodes closest to a queried protein in any protein network, and easily scales to much larger biological networks. We define a meaningful way to assess the closeness of two proteins in a PPI network, and show that our closeness measure is more biologically significant than other commonly used methods. We also develop a tool, accessible at http://xialab.bu.edu/resources/pnns, that allows the user to quickly find nodes closest to a queried vertex in any protein

Disulfide polymer grafted porous carbon composites for heavy metal removal from stormwater runoff

DEFF Research Database (Denmark)

Ko, Dongah; Mines, Paul D.; Jakobsen, Mogens Havsteen

2018-01-01

The emerging concern of heavy metal pollution derived from stormwater runoff has triggered a demand for effective heavy metal sorbents. To be an effective sorbent, high affinity along with rapid sorption kinetics for environmental relevant concentrations of heavy metals is important. Herein, we...... have introduced a new composite suitable for trace metal concentration removal, which consists of cheap and common granular activated carbon covered with polymers containing soft bases, thiols, through acyl chlorination (DiS-AC). Material characterization demonstrated that the polymer was successfully...

Mechanism of Metal Ion Activation of the Diphtheria Toxin Repressor DtxR

Energy Technology Data Exchange (ETDEWEB)

D' Aquino,J.; Tetenbaum-Novatt, J.; White, A.; Berkovitch, F.; Ringe, D.

2005-01-01

The diphtheria toxin repressor (DtxR) is a metal ion-activated transcriptional regulator that has been linked to the virulence of Corynebacterium diphtheriae. Structure determination has shown that there are two metal ion binding sites per repressor monomer, and site-directed mutagenesis has demonstrated that binding site 2 (primary) is essential for recognition of the target DNA repressor, leaving the role of binding site 1 (ancillary) unclear. Calorimetric techniques have demonstrated that although binding site 1 (ancillary) has high affinity for metal ion with a binding constant of 2 x 10{sup -7}, binding site 2 (primary) is a low-affinity binding site with a binding constant of 6.3 x 10{sup -4}. These two binding sites act in an independent fashion, and their contribution can be easily dissected by traditional mutational analysis. Our results clearly demonstrate that binding site 1 (ancillary) is the first one to be occupied during metal ion activation, playing a critical role in stabilization of the repressor. In addition, structural data obtained for the mutants Ni-DtxR(H79A, C102D), reported here, and the previously reported DtxR(H79A) have allowed us to propose a mechanism of metal activation for DtxR.

Multiprocessor Real-Time Scheduling with Hierarchical Processor Affinities

OpenAIRE

Bonifaci , Vincenzo; Brandenburg , Björn; D'Angelo , Gianlorenzo; Marchetti-Spaccamela , Alberto

2016-01-01

International audience; Many multiprocessor real-time operating systems offer the possibility to restrict the migrations of any task to a specified subset of processors by setting affinity masks. A notion of " strong arbitrary processor affinity scheduling " (strong APA scheduling) has been proposed; this notion avoids schedulability losses due to overly simple implementations of processor affinities. Due to potential overheads, strong APA has not been implemented so far in a real-time operat...

Effects of metal ions on the catalytic degradation of dicofol by cellulase.

Science.gov (United States)

Zhai, Zihan; Yang, Ting; Zhang, Boya; Zhang, Jianbo

2015-07-01

A new technique whereby cellulase immobilized on aminated silica was applied to catalyze the degradation of dicofol, an organochlorine pesticide. In order to evaluate the performance of free and immobilized cellulase, experiments were carried out to measure the degradation efficiency. The Michaelis constant, Km, of the reaction catalyzed by immobilized cellulase was 9.16 mg/L, and the maximum reaction rate, Vmax, was 0.40 mg/L/min, while that of free cellulase was Km=8.18 mg/L, and Vmax=0.79 mg/L/min, respectively. The kinetic constants of catalytic degradation were calculated to estimate substrate affinity. Considering that metal ions may affect enzyme activity, the effects of different metal ions on the catalytic degradation efficiency were explored. The results showed that the substrate affinity decreased after immobilization. Monovalent metal ions had no effect on the reaction, while divalent metal ions had either positive or inhibitory effects, including activation by Mn2+, reversible competition with Cd2+, and irreversible inhibition by Pb2+. Ca2+ promoted the catalytic degradation of dicofol at low concentrations, but inhibited it at high concentrations. Compared with free cellulase, immobilized cellulase was affected less by metal ions. This work provided a basis for further studies on the co-occurrence of endocrine-disrupting chemicals and heavy metal ions in the environment. Copyright © 2015. Published by Elsevier B.V.

Capture of negative muons in magnesium oxides and crystalline modifications of phosphorus

International Nuclear Information System (INIS)

Zinov, V.G.; Kachalkin, A.K.; Nikityuk, L.N.; Pokrovskij, V.N.; Rybakov, V.N.; Yutlandov, I.A.

1977-01-01

The paper is aimed at comparing the structure of mesic K X-ray patterns of phosphorus in its crystalline modifications, comparing the structure of mesic X-ray patterns of magnesium and oxygen in compounds of MgO, MgO 2 , H 2 O and metallic magnesium, as well as comparison of propabilities of μ - atomic capture in magnesium oxides. By analyzing the mesic K X-ray patterns of red and white phosphorus it is concluded that the phosphorus crystalline modification produces the effect on the line structure, the higher series number being somewhat larger for the allotrope of phosphorus with polymeric structure. A comparison is made of the mesic X-ray series of the magnesium in oxide and metal, of the oxygen in oxide and water with the analogous data for aluminium and silicon. The data confirm the supposition that chemical bond (valence electrons) plays a substantial role in meson capture

Enhanced Cell Capture on Functionalized Graphene Oxide Nanosheets through Oxygen Clustering.

Science.gov (United States)

Bardhan, Neelkanth M; Kumar, Priyank V; Li, Zeyang; Ploegh, Hidde L; Grossman, Jeffrey C; Belcher, Angela M; Chen, Guan-Yu

2017-02-28

With the global rise in incidence of cancer and infectious diseases, there is a need for the development of techniques to diagnose, treat, and monitor these conditions. The ability to efficiently capture and isolate cells and other biomolecules from peripheral whole blood for downstream analyses is a necessary requirement. Graphene oxide (GO) is an attractive template nanomaterial for such biosensing applications. Favorable properties include its two-dimensional architecture and wide range of functionalization chemistries, offering significant potential to tailor affinity toward aromatic functional groups expressed in biomolecules of interest. However, a limitation of current techniques is that as-synthesized GO nanosheets are used directly in sensing applications, and the benefits of their structural modification on the device performance have remained unexplored. Here, we report a microfluidic-free, sensitive, planar device on treated GO substrates to enable quick and efficient capture of Class-II MHC-positive cells from murine whole blood. We achieve this by using a mild thermal annealing treatment on the GO substrates, which drives a phase transformation through oxygen clustering. Using a combination of experimental observations and MD simulations, we demonstrate that this process leads to improved reactivity and density of functionalization of cell capture agents, resulting in an enhanced cell capture efficiency of 92 ± 7% at room temperature, almost double the efficiency afforded by devices made using as-synthesized GO (54 ± 3%). Our work highlights a scalable, cost-effective, general approach to improve the functionalization of GO, which creates diverse opportunities for various next-generation device applications.

High affinity, ligand specific uptake of complexed copper-67 by brain tissue incubated in vitro

International Nuclear Information System (INIS)

Barnea, A.; Hartter, D.E.

1987-01-01

Copper is an essential metal that is highly concentrated in the brain. The blood, the sole source of tissue Cu, contains 16-20 μM Cu, of which >95% is complexed to proteins and 2 was 10 times greater than that of CuAlbumin or Cu(II). Within the range of 0.2-150μM Cu, multiple uptake sites for CuHis were apparent. Increasing the molar ratio of His:Cu had a differential effect on Cu uptake: enhancing uptake at [Cu] 1 μM. Thus, using a His:Cu ratio of 1000, they observed a high affinity process exhibiting saturating and half saturating values of 5 μM and 1.5 μM Cu, respectively; using a His:Cu ratio of 2, they observed a low affinity process exhibiting saturating and half-saturating values of 100 μM and 40 μM Cu, respectively. Both processes required thermic but not metabolic energy, suggestive of facilitated diffusion. Considering the blood brain barrier for proteins, CuHis appears to be the major substrate for Cu uptake by neuronal tissue. They demonstrate the existence of a ligand specific, high affinity (apparent Km about 1.5 μM Cu) uptake process for CuHis in the brain, operative at the physiological concentration range of CuHis and histidine

Development of a Novel Optical Biosensor for Detection of Organophoshorus Pesticides Based on Methyl Parathion Hydrolase Immobilized by Metal-Chelate Affinity

Directory of Open Access Journals (Sweden)

Wensheng Lan

2012-06-01

Full Text Available We have developed a novel optical biosensor device using recombinant methyl parathion hydrolase (MPH enzyme immobilized on agarose by metal-chelate affinity to detect organophosphorus (OP compounds with a nitrophenyl group. The biosensor principle is based on the optical measurement of the product of OP catalysis by MPH (p-nitrophenol. Briefly, MPH containing six sequential histidines (6× His tag at its N-terminal was bound to nitrilotriacetic acid (NTA agarose with Ni ions, resulting in the flexible immobilization of the bio-reaction platform. The optical biosensing system consisted of two light-emitting diodes (LEDs and one photodiode. The LED that emitted light at the wavelength of the maximum absorption for p-nitrophenol served as the signal light, while the other LED that showed no absorbance served as the reference light. The optical sensing system detected absorbance that was linearly correlated to methyl parathion (MP concentration and the detection limit was estimated to be 4 μM. Sensor hysteresis was investigated and the results showed that at lower concentration range of MP the difference got from the opposite process curves was very small. With its easy immobilization of enzymes and simple design in structure, the system has the potential for development into a practical portable detector for field applications.

Characterization of tannin-metal complexes by UV-visible spectrophotometry

Science.gov (United States)

Tannins enter soils by plant decay and rain throughfall, but little is known of their effects on soils. Tannins may influence bioavailability and toxicity of metals by forming complexes and by mediating redox reactions. We evaluated the affinity and stoichiometry of Al(III) for a gallotannin, pent...

Affine fractal functions as bases of continuous funtions | Navascues ...

African Journals Online (AJOL)

The objective of the present paper is the study of affine transformations of the plane, which provide self-affine curves as attractors. The properties of these curves depend decisively of the coefficients of the system of affinities involved. The corresponding functions are continuous on a compact interval. If the scale factors are ...

Antibody Affinity Maturation in Fishes—Our Current Understanding

Directory of Open Access Journals (Sweden)

Brad G. Magor

2015-07-01

Full Text Available It has long been believed that fish lack antibody affinity maturation, in part because they were thought to lack germinal centers. Recent research done on sharks and bony fishes indicates that these early vertebrates are able to affinity mature their antibodies. This article reviews the functionality of the fish homologue of the immunoglobulin (Ig mutator enzyme activation-induced cytidine deaminase (AID. We also consider the protein and molecular evidence for Ig somatic hypermutation and antibody affinity maturation. In the context of recent evidence for a putative proto-germinal center in fishes we propose some possible reasons that observed affinity maturation in fishes often seems lacking and propose future work that might shed further light on this process in fishes.

Variation in one residue associated with the metal ion-dependent adhesion site regulates αIIbβ3 integrin ligand binding affinity.

Directory of Open Access Journals (Sweden)

Joel Raborn

Full Text Available The Asp of the RGD motif of the ligand coordinates with the β I domain metal ion dependent adhesion site (MIDAS divalent cation, emphasizing the importance of the MIDAS in ligand binding. There appears to be two distinct groups of integrins that differ in their ligand binding affinity and adhesion ability. These differences may be due to a specific residue associated with the MIDAS, particularly the β3 residue Ala(252 and corresponding Ala in the β1 integrin compared to the analogous Asp residue in the β2 and β7 integrins. Interestingly, mutations in the adjacent to MIDAS (ADMIDAS of integrins α4β7 and αLβ2 increased the binding and adhesion abilities compared to the wild-type, while the same mutations in the α2β1, α5β1, αVβ3, and αIIbβ3 integrins demonstrated decreased ligand binding and adhesion. We introduced a mutation in the αIIbβ3 to convert this MIDAS associated Ala(252 to Asp. By combination of this mutant with mutations of one or two ADMIDAS residues, we studied the effects of this residue on ligand binding and adhesion. Then, we performed molecular dynamics simulations on the wild-type and mutant αIIbβ3 integrin β I domains, and investigated the dynamics of metal ion binding sites in different integrin-RGD complexes. We found that the tendency of calculated binding free energies was in excellent agreement with the experimental results, suggesting that the variation in this MIDAS associated residue accounts for the differences in ligand binding and adhesion among different integrins, and it accounts for the conflicting results of ADMIDAS mutations within different integrins. This study sheds more light on the role of the MIDAS associated residue pertaining to ligand binding and adhesion and suggests that this residue may play a pivotal role in integrin-mediated cell rolling and firm adhesion.

Bad metal behaviour in the new Hg-rich amalgam KHg{sub 6} with polar metallic bonding

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Tambornino, Frank; Hoch, Constantin, E-mail: constantin.hoch@cup.uni-muenchen.de

2015-01-05

Highlights: • The novel Hg-rich amalgam KHg{sub 6} was synthesised by electrocrystallisation. • The structure was investigated by single crystal and powder diffraction. • Thermal decomposition, electric resistance and magnetic susceptibiliy were examined. • Band structure, total and partial density of states and Bader charges were calculated. • Bad metal behaviour results from ionic, metallic and covalent bonding contributions. - Abstract: The new mercury-rich amalgam KHg{sub 6} crystallises with the BaHg{sub 6} structure type (orthorhombic, space group Pnma (No. 62), a = 13.394(9) Å, b = 5.270(3) Å, c = 10.463 Å). It was prepared by electrolysis of a solution of KI in N,N′-Dimethylformamide at 343 K at a reactive Hg cathode. The structure of KHg{sub 6} shows motifs of ionic packing, covalent Hg cluster formation and metallic properties. KHg{sub 6} decomposes peritectically at 443 K. The combination of alkali metals with a noble metal with moderate electron affinity results in the formation of polar metal–metal bonding with considerable but incomplete electron transfer from the electropositive to the electronegative sublattice, resulting in typical “bad metal behaviour”, illustrated by resistance and susceptibility measurements and quantum theoretical calculations.

CALCULATIONS FOR A MERCURY JET TARGET IN A SOLENOID MAGNET CAPTURE SYSTEM

International Nuclear Information System (INIS)

GALLARDO, J.; KAHN, S.; PALMER, R.B.; THIEBERGER, P.; WEGGEL, R.J.; MCDONALD, K.

2001-01-01

A mercury jet is being considered as the production target for a muon storage ring facility to produce an intense neutrino beam. A 20 T solenoid magnet that captures pions for muon production surrounds the mercury target. As the liquid metal jet enters or exits the field eddy currents are induced. We calculate the effects that a liquid metal jet experiences in entering and exiting the magnetic field for the magnetic configuration considered in the Neutrino Factory Feasibility Study II

Thermokinetic model of borosilicate glass dissolution: contextual affinity

International Nuclear Information System (INIS)

Advocat, T.; Vernaz, E.; Crovisier, J.L.; Fritz, B.

1989-01-01

Short and long-term geochemical interactions of R7T7 nuclear glass with water at 100 0 C were simulated with the DISSOL thermokinetic computer code. Both the dissolved glass quantity and the resulting water composition, saturation states and mineral quantities produced were calculated as a function of time. The rate equation used in the simulation was first proposed by Aagaard and Helgeson. It simulates a gradually diminishing dissolution rate as the reaction affinity diminishes. The best agreement with 1-year experimental data was obtained with a reaction affinity calculated from silica activity (Grambow's hypothesis) rather than taking into account the activity of all the glass components as proposed by Jantzen and Plodinec. The concept of residual affinity was introduced by Grambow to express the fact that the glass dissolution rate does not cease. We prefer to replace the term residual affinity by contextual affinity, which expresses the influence on the dissolution rate of three factors: the solution chemistry, the metastability of SiO 2 (m), and the possible precipitation of certain aluminosilicates such as zeolites. 19 refs

Affinity Strings: Enterprise Data for Resource Recommendations

Directory of Open Access Journals (Sweden)

Shane Nackerud

2008-12-01

Full Text Available The University of Minnesota Libraries have created a MyLibrary portal, with databases and e-journals targeted to users, based on their affiliations. The University's enterprise authentication system provides an "affinity string", now used to personalize the MyLibrary portal. This affinity string automates discovery of a user's relationship to the University--describing a user's academic department and degree program or position at the University. Affinity strings also provide the Libraries with an anonymized view of resource usage, allowing data collection that respects users' privacy and lays the groundwork for automated recommendation of relevant resources based on the practices and habits of their peers.

Compound immobilization and drug-affinity chromatography.

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Rix, Uwe; Gridling, Manuela; Superti-Furga, Giulio

2012-01-01

Bioactive small molecules act through modulating a yet unpredictable number of targets. It is therefore of critical importance to define the cellular target proteins of a compound as an entry point to understanding its mechanism of action. Often, this can be achieved in a direct fashion by chemical proteomics. As with any affinity chromatography, immobilization of the bait to a solid support is one of the earliest and most crucial steps in the process. Interfering with structural features that are important for identification of a target protein will be detrimental to binding affinity. Also, many molecules are sensitive to heat or to certain chemicals, such as acid or base, and might be destroyed during the process of immobilization, which therefore needs to be not only efficient, but also mild. The subsequent affinity chromatography step needs to preserve molecular and conformational integrity of both bait compound and proteins in order to result in the desired specific enrichment while ensuring a high level of compatibility with downstream analysis by mass spectrometry. Thus, the right choice of detergent, buffer, and protease inhibitors is also essential. This chapter describes a widely applicable procedure for the immobilization of small molecule drugs and for drug-affinity chromatography with subsequent protein identification by mass spectrometry.

Affine coherent states and Toeplitz operators

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Hutníková, Mária; Hutník, Ondrej

2012-06-01

We study a parameterized family of Toeplitz operators in the context of affine coherent states based on the Calderón reproducing formula (= resolution of unity on L_2( {R})) and the specific admissible wavelets (= affine coherent states in L_2( {R})) related to Laguerre functions. Symbols of such Calderón-Toeplitz operators as individual coordinates of the affine group (= upper half-plane with the hyperbolic geometry) are considered. In this case, a certain class of pseudo-differential operators, their properties and their operator algebras are investigated. As a result of this study, the Fredholm symbol algebras of the Calderón-Toeplitz operator algebras for these particular cases of symbols are described. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Coherent states: mathematical and physical aspects’.

In-column ATR-FTIR spectroscopy to monitor affinity chromatography purification of monoclonal antibodies

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Boulet-Audet, Maxime; Kazarian, Sergei G.; Byrne, Bernadette

2016-01-01

In recent years many monoclonal antibodies (mAb) have entered the biotherapeutics market, offering new treatments for chronic and life-threatening diseases. Protein A resin captures monoclonal antibody (mAb) effectively, but the binding capacity decays over repeated purification cycles. On an industrial scale, replacing fouled Protein A affinity chromatography resin accounts for a large proportion of the raw material cost. Cleaning-in-place (CIP) procedures were developed to extend Protein A resin lifespan, but chromatograms cannot reliably quantify any remaining contaminants over repeated cycles. To study resin fouling in situ, we coupled affinity chromatography and Fourier transform infrared (FTIR) spectroscopy for the first time, by embedding an attenuated total reflection (ATR) sensor inside a micro-scale column while measuring the UV 280 nm and conductivity. Our approach quantified the in-column protein concentration in the resin bed and determined protein conformation. Our results show that Protein A ligand leached during CIP. We also found that host cell proteins bound to the Protein A resin even more strongly than mAbs and that typical CIP conditions do not remove all fouling contaminants. The insights derived from in-column ATR-FTIR spectroscopic monitoring could contribute to mAb purification quality assurance as well as guide the development of more effective CIP conditions to optimise resin lifespan. PMID:27470880

In-column ATR-FTIR spectroscopy to monitor affinity chromatography purification of monoclonal antibodies

Science.gov (United States)

Boulet-Audet, Maxime; Kazarian, Sergei G.; Byrne, Bernadette

2016-07-01

In recent years many monoclonal antibodies (mAb) have entered the biotherapeutics market, offering new treatments for chronic and life-threatening diseases. Protein A resin captures monoclonal antibody (mAb) effectively, but the binding capacity decays over repeated purification cycles. On an industrial scale, replacing fouled Protein A affinity chromatography resin accounts for a large proportion of the raw material cost. Cleaning-in-place (CIP) procedures were developed to extend Protein A resin lifespan, but chromatograms cannot reliably quantify any remaining contaminants over repeated cycles. To study resin fouling in situ, we coupled affinity chromatography and Fourier transform infrared (FTIR) spectroscopy for the first time, by embedding an attenuated total reflection (ATR) sensor inside a micro-scale column while measuring the UV 280 nm and conductivity. Our approach quantified the in-column protein concentration in the resin bed and determined protein conformation. Our results show that Protein A ligand leached during CIP. We also found that host cell proteins bound to the Protein A resin even more strongly than mAbs and that typical CIP conditions do not remove all fouling contaminants. The insights derived from in-column ATR-FTIR spectroscopic monitoring could contribute to mAb purification quality assurance as well as guide the development of more effective CIP conditions to optimise resin lifespan.

Facile synthesis of Fe3O4@PDA core-shell microspheres functionalized with various metal ions: A systematic comparison of commonly-used metal ions for IMAC enrichment.

Science.gov (United States)

Jiang, Jiebing; Sun, Xueni; Li, Yan; Deng, Chunhui; Duan, Gengli

2018-02-01

Metal ions differed greatly in affinity towards phosphopeptides, and thus it is essential to systematically compare the phosphopeptides enrichment ability of different metal ions usually used in the IMAC techniques. In this work, for the first time, eight metal ions, including Nb 5+ , Ti 4+ , Zr 4+ , Ga 3+ , Y 3+ , In 3+ , Ce 4+ , Fe 3+ , were immobilized on the polydopamine (PDA)-coated Fe 3 O 4 (denoted as Fe 3 O 4 @PDA-M n+ ), and systematically compared by the real biosamples, in addition to standard phosphopeptides. Fe 3 O 4 microspheres were synthesized via the solvothermal reaction, followed by self-polymerization of dopamine on the surface. Then through taking advantage of the hydroxyl and amino group of PDA, the eight metal ions were easily adhered to the surface of Fe 3 O 4 @PDA. After characterization, the resultant Fe 3 O 4 @PDA-M n+ microspheres were applied to phosphopeptides enrichment based on the binding affinity between metal ions and phosphopeptides. According to the results, different metal ions presented diverse phosphopeptides enrichment efficiency in terms of selectivity, sensitivity and the enrichment ability from real complex samples, and Fe 3 O 4 @PDA-Nb 5+ and Fe 3 O 4 @PDA-Ti 4+ showed obvious advantages of the phosphopeptides enrichment effect after the comparison. This systematic comparison may provide certain reference for the use and development of IMAC materials in the future. Copyright © 2017 Elsevier B.V. All rights reserved.

Synthesis of organolanthanides by metal addition on insaturated substrates in ether and reactivity

International Nuclear Information System (INIS)

Olivier, H.

1988-01-01

The aim of the study is the extension to rare earths of the synthesis, well known for alkaline or alkaline earth metals, by direct metal addition to insaturated substrates in ether and where the metal is directly bound to carbon. A definition of formation conditions and affinity rules is attempled, both with substrates (essentially aromatic hydrocarbons and ketones) and with metals: Yb, Sm, Ce, Nd and others. The nature of obtained products by reaction of electrophiles on synthetised organometallics, allows investigations specific reactivity and structure. Potential catalytic transformation of olefins is precised [fr

Affinity of nat/68Ga-Labelled Curcumin and Curcuminoid Complexes for β-Amyloid Plaques: Towards the Development of New Metal-Curcumin Based Radiotracers

Directory of Open Access Journals (Sweden)

Sara Rubagotti

2016-09-01

Full Text Available Curcumin derivatives labelled with fluorine-18 or technetium-99m have recently shown their potential as diagnostic tools for Alzheimer’s disease. Nevertheless, no study by exploiting the labelling with gallium-68 has been performed so far, in spite of its suitable properties (positron emitter, generator produced radionuclide. Herein, an evaluation of the affinity for synthetic β-amyloid fibrils and for amyloid plaques of three nat/68Ga-labelled curcumin analogues, namely curcumin curcumin (CUR, bis-dehydroxy-curcumin (bDHC and diacetyl-curcumin (DAC, was performed. Affinity and specificity were tested in vitro on amyloid synthetic fibrils by using gallium-68 labelled compounds. Post-mortem brain cryosections from Tg2576 mice were used for the ex vivo visualization of amyloid plaques. The affinity of 68Ga(CUR2+, 68Ga(DAC2+, and 68Ga(bDHC2+ for synthetic β-amyloid fibrils was moderate and their uptake could be observed in vitro. On the other hand, amyloid plaques could not be visualized on brain sections of Tg2576 mice after injection, probably due to the low stability of the complexes in vivo and of a hampered passage through the blood–brain barrier. Like curcumin, all nat/68Ga-curcuminoid complexes maintain a high affinity for β-amyloid plaques. However, structural modifications are still needed to improve their applicability as radiotracers in vivo.

Affinity between information retrieval system and search topic

International Nuclear Information System (INIS)

Ebinuma, Yukio

1979-01-01

Ten search profiles are tested on the INIS system at the Japan Atomic Energy Research Institute. The results are plotted on recall-precision chart ranging from 100% recall to 100% precision. The curves are not purely systems-dependent nor search-dependent, and are determined substantially by the ''affinity'' between the system and the search topic. The curves are named ''Affinity curves of search topics with information retrieval systems'', and hence retrieval affinity factors are derived. They are obtained not only for individual search topics but also for averages in the system. By such a quantitative examination, the difference of affinity among search topics in a given system, that of the same search topic among various systems, and that of systems to the same group of search topics can be compared reasonably. (author)

Affine group formulation of the Standard Model coupled to gravity

Energy Technology Data Exchange (ETDEWEB)

Chou, Ching-Yi, E-mail: l2897107@mail.ncku.edu.tw [Department of Physics, National Cheng Kung University, Taiwan (China); Ita, Eyo, E-mail: ita@usna.edu [Department of Physics, US Naval Academy, Annapolis, MD (United States); Soo, Chopin, E-mail: cpsoo@mail.ncku.edu.tw [Department of Physics, National Cheng Kung University, Taiwan (China)

2014-04-15

In this work we apply the affine group formalism for four dimensional gravity of Lorentzian signature, which is based on Klauder’s affine algebraic program, to the formulation of the Hamiltonian constraint of the interaction of matter and all forces, including gravity with non-vanishing cosmological constant Λ, as an affine Lie algebra. We use the hermitian action of fermions coupled to gravitation and Yang–Mills theory to find the density weight one fermionic super-Hamiltonian constraint. This term, combined with the Yang–Mills and Higgs energy densities, are composed with York’s integrated time functional. The result, when combined with the imaginary part of the Chern–Simons functional Q, forms the affine commutation relation with the volume element V(x). Affine algebraic quantization of gravitation and matter on equal footing implies a fundamental uncertainty relation which is predicated upon a non-vanishing cosmological constant. -- Highlights: •Wheeler–DeWitt equation (WDW) quantized as affine algebra, realizing Klauder’s program. •WDW formulated for interaction of matter and all forces, including gravity, as affine algebra. •WDW features Hermitian generators in spite of fermionic content: Standard Model addressed. •Constructed a family of physical states for the full, coupled theory via affine coherent states. •Fundamental uncertainty relation, predicated on non-vanishing cosmological constant.

Understanding the self-assembly of proteins onto gold nanoparticles and quantum dots driven by metal-histidine coordination.

Science.gov (United States)

Aldeek, Fadi; Safi, Malak; Zhan, Naiqian; Palui, Goutam; Mattoussi, Hedi

2013-11-26

Coupling of polyhistidine-appended biomolecules to inorganic nanocrystals driven by metal-affinity interactions is a greatly promising strategy to form hybrid bioconjugates. It is simple to implement and can take advantage of the fact that polyhistidine-appended proteins and peptides are routinely prepared using well established molecular engineering techniques. A few groups have shown its effectiveness for coupling proteins onto Zn- or Cd-rich semiconductor quantum dots (QDs). Expanding this conjugation scheme to other metal-rich nanoparticles (NPs) such as AuNPs would be of great interest to researchers actively seeking effective means for interfacing nanostructured materials with biology. In this report, we investigated the metal-affinity driven self-assembly between AuNPs and two engineered proteins, a His7-appended maltose binding protein (MBP-His) and a fluorescent His6-terminated mCherry protein. In particular, we investigated the influence of the capping ligand affinity to the nanoparticle surface, its density, and its lateral extension on the AuNP-protein self-assembly. Affinity gel chromatography was used to test the AuNP-MPB-His7 self-assembly, while NP-to-mCherry-His6 binding was evaluated using fluorescence measurements. We also assessed the kinetics of the self-assembly between AuNPs and proteins in solution, using time-dependent changes in the energy transfer quenching of mCherry fluorescent proteins as they immobilize onto the AuNP surface. This allowed determination of the dissociation rate constant, Kd(-1) ∼ 1-5 nM. Furthermore, a close comparison of the protein self-assembly onto AuNPs or QDs provided additional insights into which parameters control the interactions between imidazoles and metal ions in these systems.

Nanoparticle-based immunosensor with apoferritin templated metallic phosphate label for quantification of phosphorylated acetylcholinesterase

Energy Technology Data Exchange (ETDEWEB)

Du, Dan; Chen, Aiqiong; Xie, Yunying; Zhang, Aidong; Lin, Yuehe

2011-05-15

A new sandwich-like electrochemical immunosensor has been developed for quantification of organophosphorylated acetylcholinesterase (OP-AChE), an exposure biomarker of organophosphate pesticides and nerve agents. Zirconia nanoparticles (ZrO2 NPs) were anchored on a screen printed electrode (SPE) to preferably capture OP-AChE adducts by metal chelation with phospho-moieties, which was selectively recognized by lead phosphate-apoferritin labeled anti-AChE antibody (LPA-anti-AChE). The sandwich-like immunoreactions were performed among ZrO2 NPs, OP-AChE and LPA-anti-AChE to form ZrO2/OP-AChE/LPA-anti-AChE complex and the released lead ions were detected on a disposable SPE. The binding affinity was investigated by both square wave voltammetry (SWV) and quartz crystal microbalance (QCM) measurements. The proposed immunosensor yielded a linear response current over a broad OP-AChE concentrations range from 0.05 nM to 10 nM, with detection limit of 0.02 nM, which has enough sensitivity for monitoring of low-dose exposure to OPs. This method avoids the drawback of unavailability of commercial OP-specific antibody as well as amplifies detection signal by using apoferritin encoded metallic phosphate nanoparticle tags. This nanoparticle-based immunosensor offers a new method for rapid, sensitive, selective and inexpensive quantification of phosphorylated adducts for monitoring of OP pesticides and nerve agents exposures.

Nanoparticle-based immunosensor with apoferritin templated metallic phosphate label for quantification of phosphorylated acetylcholinesterase

International Nuclear Information System (INIS)

Du, Dan; Chen, Aiqiong; Xie, Yunying; Zhang, Aidong; Lin, Yuehe

2011-01-01

A new sandwich-like electrochemical immunosensor has been developed for quantification of organophosphorylated acetylcholinesterase (OP-AChE), an exposure biomarker of organophosphate pesticides and nerve agents. Zirconia nanoparticles (ZrO2 NPs) were anchored on a screen printed electrode (SPE) to preferably capture OP-AChE adducts by metal chelation with phospho-moieties, which was selectively recognized by lead phosphate-apoferritin labeled anti-AChE antibody (LPA-anti-AChE). The sandwich-like immunoreactions were performed among ZrO2 NPs, OP-AChE and LPA-anti-AChE to form ZrO2/OP-AChE/LPA-anti-AChE complex and the released lead ions were detected on a disposable SPE. The binding affinity was investigated by both square wave voltammetry (SWV) and quartz crystal microbalance (QCM) measurements. The proposed immunosensor yielded a linear response current over a broad OP-AChE concentrations range from 0.05 nM to 10 nM, with detection limit of 0.02 nM, which has enough sensitivity for monitoring of low-dose exposure to OPs. This method avoids the drawback of unavailability of commercial OP-specific antibody as well as amplifies detection signal by using apoferritin encoded metallic phosphate nanoparticle tags. This nanoparticle-based immunosensor offers a new method for rapid, sensitive, selective and inexpensive quantification of phosphorylated adducts for monitoring of OP pesticides and nerve agents exposures.

Uncertainty analysis of the nonideal competitive adsorption-donnan model: effects of dissolved organic matter variability on predicted metal speciation in soil solution.

Science.gov (United States)

Groenenberg, Jan E; Koopmans, Gerwin F; Comans, Rob N J

2010-02-15

Ion binding models such as the nonideal competitive adsorption-Donnan model (NICA-Donnan) and model VI successfully describe laboratory data of proton and metal binding to purified humic substances (HS). In this study model performance was tested in more complex natural systems. The speciation predicted with the NICA-Donnan model and the associated uncertainty were compared with independent measurements in soil solution extracts, including the free metal ion activity and fulvic (FA) and humic acid (HA) fractions of dissolved organic matter (DOM). Potentially important sources of uncertainty are the DOM composition and the variation in binding properties of HS. HS fractions of DOM in soil solution extracts varied between 14 and 63% and consisted mainly of FA. Moreover, binding parameters optimized for individual FA samples show substantial variation. Monte Carlo simulations show that uncertainties in predicted metal speciation, for metals with a high affinity for FA (Cu, Pb), are largely due to the natural variation in binding properties (i.e., the affinity) of FA. Predictions for metals with a lower affinity (Cd) are more prone to uncertainties in the fraction FA in DOM and the maximum site density (i.e., the capacity) of the FA. Based on these findings, suggestions are provided to reduce uncertainties in model predictions.

Affine.m—Mathematica package for computations in representation theory of finite-dimensional and affine Lie algebras

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Nazarov, Anton

2012-11-01

In this paper we present Affine.m-a program for computations in representation theory of finite-dimensional and affine Lie algebras and describe implemented algorithms. The algorithms are based on the properties of weights and Weyl symmetry. Computation of weight multiplicities in irreducible and Verma modules, branching of representations and tensor product decomposition are the most important problems for us. These problems have numerous applications in physics and we provide some examples of these applications. The program is implemented in the popular computer algebra system Mathematica and works with finite-dimensional and affine Lie algebras. Catalogue identifier: AENA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENB_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, UK Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 24 844 No. of bytes in distributed program, including test data, etc.: 1 045 908 Distribution format: tar.gz Programming language: Mathematica. Computer: i386-i686, x86_64. Operating system: Linux, Windows, Mac OS, Solaris. RAM: 5-500 Mb Classification: 4.2, 5. Nature of problem: Representation theory of finite-dimensional Lie algebras has many applications in different branches of physics, including elementary particle physics, molecular physics, nuclear physics. Representations of affine Lie algebras appear in string theories and two-dimensional conformal field theory used for the description of critical phenomena in two-dimensional systems. Also Lie symmetries play a major role in a study of quantum integrable systems. Solution method: We work with weights and roots of finite-dimensional and affine Lie algebras and use Weyl symmetry extensively. Central problems which are the computations of weight multiplicities, branching and fusion coefficients are solved using one general recurrent

Spectral affinity in protein networks

Directory of Open Access Journals (Sweden)

Teng Shang-Hua

2009-11-01

Full Text Available Abstract Background Protein-protein interaction (PPI networks enable us to better understand the functional organization of the proteome. We can learn a lot about a particular protein by querying its neighborhood in a PPI network to find proteins with similar function. A spectral approach that considers random walks between nodes of interest is particularly useful in evaluating closeness in PPI networks. Spectral measures of closeness are more robust to noise in the data and are more precise than simpler methods based on edge density and shortest path length. Results We develop a novel affinity measure for pairs of proteins in PPI networks, which uses personalized PageRank, a random walk based method used in context-sensitive search on the Web. Our measure of closeness, which we call PageRank Affinity, is proportional to the number of times the smaller-degree protein is visited in a random walk that restarts at the larger-degree protein. PageRank considers paths of all lengths in a network, therefore PageRank Affinity is a precise measure that is robust to noise in the data. PageRank Affinity is also provably related to cluster co-membership, making it a meaningful measure. In our experiments on protein networks we find that our measure is better at predicting co-complex membership and finding functionally related proteins than other commonly used measures of closeness. Moreover, our experiments indicate that PageRank Affinity is very resilient to noise in the network. In addition, based on our method we build a tool that quickly finds nodes closest to a queried protein in any protein network, and easily scales to much larger biological networks. Conclusion We define a meaningful way to assess the closeness of two proteins in a PPI network, and show that our closeness measure is more biologically significant than other commonly used methods. We also develop a tool, accessible at http://xialab.bu.edu/resources/pnns, that allows the user to

Quantitative relationship between antibody affinity and antibody avidity

International Nuclear Information System (INIS)

Griswold, W.R.

1987-01-01

The relationship between antibody avidity, measured by the dissociation of the antigen-antibody bond in antigen excess, and antibody affinity was studied. Complexes of radiolabelled antigen and antibody of known affinity were prepared in vitro and allowed to stand for seven days to reach equilibrium. Then nonlabelled antigen in one hundred fold excess was added to dissociate the complexes. After an appropriate incubation the fraction of antigen bound to antibody was measured by the ammonium sulfate precipitation method. The dissociation index was the fraction bound in the experimental sample divided by the fraction bound in the control. The correlation coefficient between the dissociation index and the antibody binding constant was 0.92 for early dissociation and 0.98 for late dissociation. The regression equation relating the binding constant to the dissociation index was K = 6.4(DI) + 6.25, where DI is the late dissociation index and K is the logarithm to the base 10 of the binding constant. There is a high correlation between avidity and affinity of antibody. Antibody affinity can be estimated from avidity data. The stability of antigen-antibody complexes can be predicted from antibody affinity

Thermokinetic model of borosilicate glass dissolution: Contextual affinity

International Nuclear Information System (INIS)

Advocat, T.; Vernaz, E.; Crovisier, J.L.; Fritz, B.

1990-01-01

Short and long-term geochemical interactions of R7T7 nuclear glass with water at 100C were simulated with the DISSOL thermokinetic computer code. Both the dissolved glass quantity and the resulting water composition, saturation states and mineral quantities produced were calculated as a function of time. The rate equation used in the simulation was first proposed by Aagaard and Hegelson: v = k + · S · a( H + ) -n · (1 - e -(A/RT) ). It simulates a gradually diminishing dissolution rate as the reaction affinity diminishes. The best agreement with 1-year experimental data was obtained with a reaction affinity calculated from silica activity (Grambow's hypothesis) rather than taking into account the activity of all the glass components as proposed by Jantzen and Plodinec. The concept of residual affinity was introduced by Grambow to express the fact that the glass dissolution rate does not cease. The authors prefer to replace the term residual affinity by contextual affinity, which expresses the influence on the dissolution rate of three factors: the solution chemistry, the metastability of SiO 2 (m), and the possible precipitation of certain aluminosilicates such as zeolites

Biosorption of heavy metals from wastewater by biosolids

Energy Technology Data Exchange (ETDEWEB)

Orhan, Y.; Bueyuekguengoer, H. [Ondokuz Mayis University, Engineering Faculty, Environmental Engineering Department, 55139 Samsun (Turkey); Hrenovic, J. [University of Zagreb, Faculty of Science, Department of Biology, Rooseveltov trg 6, 10000 Zagreb (Croatia)

2006-08-15

In a study where the removal of heavy metals from wastewater is the primary aim, the biosorption of heavy metals onto biosolids prepared as Pseudomonas aeruginosa immobilized onto granular activated carbon was investigated in batch and column systems. In the batch system, adsorption equilibriums of heavy metals were reached between 20 and 50 min, and the optimal dosage of biosolids was 0.3 g/L. The biosorption efficiencies were 84, 80, 79, 59 and 42 % for Cr(VI), Ni(II), Cu(II), Zn(II) and Cd(II) ions, respectively. The rate constants of biosorption and pore diffusion of heavy metals were 0.013-0.089 min{sup -1} and 0.026-0.690 min{sup -0.5}. In the column systems, the biosorption efficiencies for all heavy metals increased up to 81-100 %. The affinity of biosorption for various metal ions towards biosolids was decreased in the order: Cr = Ni > Cu > Zn > Cd. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

Cure of malignant melanoma by single thermal neutron capture treatment using melanoma-seeking compounds

International Nuclear Information System (INIS)

Mishima, Yutaka; Ichihashi, Masamitsu; Nakanishi, Takafumi

1985-01-01

Since not only malignant melanomas but also many kinds of human cancers, for example thyroid cancer and squamous cell carcinoma, synthesize their specific protein, much attention has been paid to the establishment of selective thermal neutron capture treatment of malignant melanoma as a prototype of such cancer cells. This paper presents 10 B chlorpromazine compounds and 10 B 1 -para-boronophenylalanine ( 10 B 1 -BPA) as tumor-seeking 10 B compounds which themselves possess selective affinity for the specific metabolic activity of the target cancer cells. An overview of the following studies on the effects of 10 B 1 -BPA in the thermal neutron capture treatment of melanoma is provided: 1) in vitro studies on specific enhanced melanoma cell killing effects of 10 B 1 -BPA; 2) in vivo studies on therapeutic effects of 10 B 1 -BPA using melanoma-bearing hamsters; and 3) preclinical therapeutic experiments using spontaneously occurring malignant melanoma in Duroc pig skin, including experiments in which melanoma was successfully cured. (Namekawa, K.)

25. Steenbock symposium -- Biosynthesis and function of metal clusters for enzymes: Proceedings

Energy Technology Data Exchange (ETDEWEB)

NONE

1997-12-31

This symposium was held June 10--14, 1997 in Madison, Wisconsin. The purpose of this conference was to provide a multidisciplinary forum for exchange of state-of-the-art information on biochemistry of enzymes that have an affinity for metal clusters. Attention is focused on the following: metal clusters involved in energy conservation and remediation; tungsten, molybdenum, and cobalt-containing enzymes; Fe proteins, and Mo-binding proteins; nickel enzymes; and nitrogenase.

Substituting random forest for multiple linear regression improves binding affinity prediction of scoring functions: Cyscore as a case study.

Science.gov (United States)

Li, Hongjian; Leung, Kwong-Sak; Wong, Man-Hon; Ballester, Pedro J

2014-08-27

State-of-the-art protein-ligand docking methods are generally limited by the traditionally low accuracy of their scoring functions, which are used to predict binding affinity and thus vital for discriminating between active and inactive compounds. Despite intensive research over the years, classical scoring functions have reached a plateau in their predictive performance. These assume a predetermined additive functional form for some sophisticated numerical features, and use standard multivariate linear regression (MLR) on experimental data to derive the coefficients. In this study we show that such a simple functional form is detrimental for the prediction performance of a scoring function, and replacing linear regression by machine learning techniques like random forest (RF) can improve prediction performance. We investigate the conditions of applying RF under various contexts and find that given sufficient training samples RF manages to comprehensively capture the non-linearity between structural features and measured binding affinities. Incorporating more structural features and training with more samples can both boost RF performance. In addition, we analyze the importance of structural features to binding affinity prediction using the RF variable importance tool. Lastly, we use Cyscore, a top performing empirical scoring function, as a baseline for comparison study. Machine-learning scoring functions are fundamentally different from classical scoring functions because the former circumvents the fixed functional form relating structural features with binding affinities. RF, but not MLR, can effectively exploit more structural features and more training samples, leading to higher prediction performance. The future availability of more X-ray crystal structures will further widen the performance gap between RF-based and MLR-based scoring functions. This further stresses the importance of substituting RF for MLR in scoring function development.

Study of metal/ZnO based thin film ultraviolet photodetectors: The effect of induced charges on the dynamics of photoconductivity relaxation

International Nuclear Information System (INIS)

Yadav, Harish Kumar; Sreenivas, K.; Gupta, Vinay

2010-01-01

Ultraviolet photoconductivity relaxation in ZnO thin films deposited by rf magnetron sputtering are investigated. Effect of oxygen partial pressure in the reactive gas mixture and film thickness on the photoconductivity transients is studied. A different photodetector configuration comprising ZnO thin film with an ultrathin overlayer of metals like Cu, Al, Sn, Au, Cr, and Te was designed and tested. Photoresponse signal were found to be stronger (four to seven times) in these configurations than the pure ZnO thin films. Sn(30 nm)/ZnO sample exhibits highest responsivity of ∼8.57 kV/W whereas Te(20 nm)/ZnO structure presents highest sensitivity of ∼31.3x10 3 compared to unloaded ZnO thin film. Enhancement in the photoresponse of ZnO thin films is attributed to the change in surface conductivity due to induced charge carriers at the interface because of the difference in work function and oxygen affinity values of metal overlayer with the underlying semiconducting layer. Charge carrier transfer from the metal layer to ZnO creates a surplus of electrons at the interface; a fraction of which are captured by the defect centers (traps) at the surface whereas the remaining one represents free carriers in the conduction band and are responsible for the enhanced photoconductivity.

Calculation of protein-ligand binding affinities.

Science.gov (United States)

Gilson, Michael K; Zhou, Huan-Xiang

2007-01-01

Accurate methods of computing the affinity of a small molecule with a protein are needed to speed the discovery of new medications and biological probes. This paper reviews physics-based models of binding, beginning with a summary of the changes in potential energy, solvation energy, and configurational entropy that influence affinity, and a theoretical overview to frame the discussion of specific computational approaches. Important advances are reported in modeling protein-ligand energetics, such as the incorporation of electronic polarization and the use of quantum mechanical methods. Recent calculations suggest that changes in configurational entropy strongly oppose binding and must be included if accurate affinities are to be obtained. The linear interaction energy (LIE) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) methods are analyzed, as are free energy pathway methods, which show promise and may be ready for more extensive testing. Ultimately, major improvements in modeling accuracy will likely require advances on multiple fronts, as well as continued validation against experiment.

Metal-metal interaction mediates the iron induction of Drosophila MtnB

International Nuclear Information System (INIS)

Qiang, Wenjia; Huang, Yunpeng; Wan, Zhihui; Zhou, Bing

2017-01-01

Metallothionein (MT) protein families are a class of small and universal proteins rich in cysteine residues. They are synthesized in response to heavy metal stresses to sequester the toxic ions by metal-thiolate bridges. Five MT family members, namely MtnA, MtnB, MtnC, MtnD and MtnE, have been discovered and identified in Drosophila. These five isoforms of MTs are regulated by metal responsive transcription factor dMTF-1 and play differentiated but overlapping roles in detoxification of metal ions. Previous researches have shown that Drosophila MtnB responds to copper (Cu), cadmium (Cd) and zinc (Zn). Interestingly in this study we found that Drosophila MtnB expression also responds to elevated iron levels in the diet. Further investigations revealed that MtnB plays limited roles in iron detoxification, and the direct binding of MtnB to ferrous iron in vitro is also weak. The induction of MtnB by iron turns out to be mediated by iron interference of other metals, because EDTA at even a partial concentration of that of iron can suppress this induction. Indeed, in the presence of iron, zinc homeostasis is altered, as reflected by expression changes of zinc transporters dZIP1 and dZnT1. Thus, iron-mediated MtnB induction appears resulting from interrupted homeostasis of other metals such as zinc, which in turns induced MtnB expression. Metal-metal interaction may more widely exist than we expected. - Highlights: • Metallothionein B expression is regulated by iron in Drosophila melanogaster. • MtnB has limited physiological roles in iron detoxification. • Binding affinity of MtnB to iron is weak in vitro. • Induction of Drosophila MtnB by iron is mediated indirectly through metal-metal interaction.

Investigation of the Mechanism of Electron Capture and Electron Transfer Dissociation of Peptides with a Covalently Attached Free Radical Hydrogen Atom Scavenger.

Science.gov (United States)

Sohn, Chang Ho; Yin, Sheng; Peng, Ivory; Loo, Joseph A; Beauchamp, J L

2015-11-15

The mechanisms of electron capture and electron transfer dissociation (ECD and ETD) are investigated by covalently attaching a free-radical hydrogen atom scavenger to a peptide. The 2,2,6,6-tetramethylpiperidin-l-oxyl (TEMPO) radical was chosen as the scavenger due to its high hydrogen atom affinity (ca. 280 kJ/mol) and low electron affinity (ca. 0.45 ev), and was derivatized to the model peptide, FQX TEMPO EEQQQTEDELQDK. The X TEMPO residue represents a cysteinyl residue derivatized with an acetamido-TEMPO group. The acetamide group without TEMPO was also examined as a control. The gas phase proton affinity (882 kJ/mol) of TEMPO is similar to backbone amide carbonyls (889 kJ/mol), minimizing perturbation to internal solvation and sites of protonation of the derivatized peptides. Collision induced dissociation (CID) of the TEMPO tagged peptide dication generated stable odd-electron b and y type ions without indication of any TEMPO radical induced fragmentation initiated by hydrogen abstraction. The type and abundance of fragment ions observed in the CID spectra of the TEMPO and acetamide tagged peptides are very similar. However, ECD of the TEMPO labeled peptide dication yielded no backbone cleavage. We propose that a labile hydrogen atom in the charge reduced radical ions is scavenged by the TEMPO radical moiety, resulting in inhibition of N-C α backbone cleavage processes. Supplemental activation after electron attachment (ETcaD) and CID of the charge-reduced precursor ion generated by electron transfer of the TEMPO tagged peptide dication produced a series of b + H (b H ) and y + H (y H ) ions along with some c ions having suppressed intensities, consistent with stable O-H bond formation at the TEMPO group. In summary, the results indicate that ECD and ETD backbone cleavage processes are inhibited by scavenging of a labile hydrogen atom by the localized TEMPO radical moiety. This observation supports the conjecture that ECD and ETD processes involve long

ASIFT: An Algorithm for Fully Affine Invariant Comparison

Directory of Open Access Journals (Sweden)

Guoshen Yu

2011-02-01

Full Text Available If a physical object has a smooth or piecewise smooth boundary, its images obtained by cameras in varying positions undergo smooth apparent deformations. These deformations are locally well approximated by affine transforms of the image plane. In consequence the solid object recognition problem has often been led back to the computation of affine invariant image local features. The similarity invariance (invariance to translation, rotation, and zoom is dealt with rigorously by the SIFT method The method illustrated and demonstrated in this work, Affine-SIFT (ASIFT, simulates a set of sample views of the initial images, obtainable by varying the two camera axis orientation parameters, namely the latitude and the longitude angles, which are not treated by the SIFT method. Then it applies the SIFT method itself to all images thus generated. Thus, ASIFT covers effectively all six parameters of the affine transform.

Low Cost, High Capacity Regenerable Sorbent for Carbon Dioxide Capture from Existing Coal-fired Power Plants

Energy Technology Data Exchange (ETDEWEB)

Alptekin, Gokhan [TDA Research, Inc., Wheat Ridge, CO (United States); Jayaraman, Ambalavanan [TDA Research, Inc., Wheat Ridge, CO (United States); Dietz, Steven [TDA Research, Inc., Wheat Ridge, CO (United States)

2016-03-03

In this project TDA Research, Inc (TDA) has developed a new post combustion carbon capture technology based on a vacuum swing adsorption system that uses a steam purge and demonstrated its technical feasibility and economic viability in laboratory-scale tests and tests in actual coal derived flue gas. TDA uses an advanced physical adsorbent to selectively remove CO₂ from the flue gas. The sorbent exhibits a much higher affinity for CO₂ than N₂, H₂O or O₂, enabling effective CO₂ separation from the flue gas. We also carried out a detailed process design and analysis of the new system as part of both sub-critical and super-critical pulverized coal fired power plants. The new technology uses a low cost, high capacity adsorbent that selectively removes CO₂ in the presence of moisture at the flue gas temperature without a need for significant cooling of the flue gas or moisture removal. The sorbent is based on a TDA proprietary mesoporous carbon that consists of surface functionalized groups that remove CO₂ via physical adsorption. The high surface area and favorable porosity of the sorbent also provides a unique platform to introduce additional functionality, such as active groups to remove trace metals (e.g., Hg, As). In collaboration with the Advanced Power and Energy Program of the University of California, Irvine (UCI), TDA developed system simulation models using Aspen PlusTM simulation software to assess the economic viability of TDA’s VSA-based post-combustion carbon capture technology. The levelized cost of electricity including the TS&M costs for CO₂ is calculated as $116.71/MWh and $113.76/MWh for TDA system integrated with sub-critical and super-critical pulverized coal fired power plants; much lower than the $153.03/MWhand $147.44/MWh calculated for the corresponding amine based systems. The cost of CO₂ captured for TDA’s VSA based system is $38

Low uptake affinity cultivars with biochar to tackle Cd-tainted rice — A field study over four rice seasons in Hunan, China

Energy Technology Data Exchange (ETDEWEB)

Chen, De; Guo, Hu; Li, Ruiyue [Institute of Resources, Ecosystem and Environment of Agriculture, and Center of Biochar and Green Agriculture, Nanjing Agricultural University, 1 Weigang, Nanjing 210095 (China); Li, Lianqing, E-mail: lqli@njau.edu.cn [Institute of Resources, Ecosystem and Environment of Agriculture, and Center of Biochar and Green Agriculture, Nanjing Agricultural University, 1 Weigang, Nanjing 210095 (China); Pan, Genxing [Institute of Resources, Ecosystem and Environment of Agriculture, and Center of Biochar and Green Agriculture, Nanjing Agricultural University, 1 Weigang, Nanjing 210095 (China); Chang, Andrew [Department of Environmental Sciences, University of California, Riverside, CA 92521 (United States); Joseph, Stephen [Institute of Resources, Ecosystem and Environment of Agriculture, and Center of Biochar and Green Agriculture, Nanjing Agricultural University, 1 Weigang, Nanjing 210095 (China); School of Materials Science and Engineering, University of New South Wales, Sydney, NSW 2052 (Australia)

2016-01-15

Biochar is becoming an environmentally friendly material for remediation of heavy metal contaminated soils and improving food safety. A field trial over four rice seasons was conducted to investigate the use of biochar and low Cd accumulating cultivars on Cd uptake in a heavy metal contaminated soil. Wheat straw derived biochar was applied at 0, 20 and 40 t ha{sup −1}. Two rice cultivars with differing Cd accumulation abilities were selected in each season. The results showed that both biochar and low Cd affinity cultivars significantly reduced rice grain Cd accumulation. Biochar had no significant effect the first season but thereafter consistently reduced rice grain Cd by a maximum of 61, 86 and 57% over the next three seasons. Zn accumulation in the rice grains was not decreased by biochar application, although available soil Zn was sharply reduced (35–91%). Indica conventional rice cultivars had much lower Cd, but higher Zn and lower Cd/Zn ratios in the grain than indica hybrid cultivars. Biochar was more effective for mitigating grain Cd accumulation in low Cd affinity cultivars than in high affinity cultivars. Soil pH was sustainably increased (up to nearly 1 unit) while available Cd significantly decreased by a maximum of 85% after biochar addition. The translocation of Cd from rice roots to shoots was reduced from 20 to 80% by biochar. Low uptake affinity cultivars combined with biochar reduced late rice grain Cd concentration and Cd/Zn ratios by 69–80% and 72–80%, respectively. It indicated that the management of combining biochar and low Cd affinity cultivars should be an efficient way to remediate Cd contaminated rice paddies and reduce health risk associated with consuming rice from these soils. - Highlights: • Biochar sustainably reduced soil Cd availability and Cd translocation in rice plant. • Indica conventional cultivars had lower Cd but higher Zn in grains than hybrid ones. • Biochar significantly reduced grain Cd and Cd/Zn ratio

Applications of Affine and Weyl geometry

CERN Document Server

García-Río, Eduardo; Nikcevic, Stana

2013-01-01

Pseudo-Riemannian geometry is, to a large extent, the study of the Levi-Civita connection, which is the unique torsion-free connection compatible with the metric structure. There are, however, other affine connections which arise in different contexts, such as conformal geometry, contact structures, Weyl structures, and almost Hermitian geometry. In this book, we reverse this point of view and instead associate an auxiliary pseudo-Riemannian structure of neutral signature to certain affine connections and use this correspondence to study both geometries. We examine Walker structures, Riemannia

Distribution of trace metals in surface seawater and zooplankton of the Bay of Bengal, off Rushikulya estuary, East Coast of India

International Nuclear Information System (INIS)

Srichandan, Suchismita; Panigrahy, R.C.; Baliarsingh, S.K.; Srinivasa, Rao B.; Pati, Premalata; Sahu, Biraja K.; Sahu, K.C.

2016-01-01

Concentrations of trace metals such as iron (Fe), copper (Cu), zinc (Zn), cobalt (Co), nickel (Ni), manganese (Mn), lead (Pb), cadmium (Cd), chromium (Cr), arsenic (As), vanadium (V), and selenium (Se) were determined in seawater and zooplankton from the surface waters off Rushikulya estuary, north-western Bay of Bengal. During the study period, the concentration of trace metals in seawater and zooplankton showed significant spatio-temporal variation. Cu and Co levels in seawater mostly remained non-detectable. Other elements were found at higher concentrations and exhibited marked variations. The rank order distribution of trace metals in terms of their average concentration in seawater was observed as Fe > Ni > Mn > Pb > As > Zn > Cr > V > Se > Cd while in zooplankton it was Fe > Mn > Cd > As > Pb > Ni > Cr > Zn > V > Se. The bioaccumulation factor (BAF) of Fe was highest followed by Zn and the lowest value was observed with Ni. Results of correlation analysis discerned positive affinity and good relationship among the majority of the trace metals, both in seawater and zooplankton suggesting their strong affinity and coexistence. - Highlights: • First-hand report on trace metal concentration in zooplankton and seawater covering 2 years from this eco-sensitive region. • In seawater trace metals followed the rank order of Fe > Ni > Mn > Pb > As > Zn > Cr > V > Se > Cd. • In zooplankton the rank order was Fe > Mn > Cd > As > Pb > Ni > Cr > Zn > V > Se. • The bioaccumulation factor of Fe was highest followed by Zn. • Strong affinity, coexistence, and similar source of trace metals in the study area.

Theoretical determination of proton affinity differences in zeolites

NARCIS (Netherlands)

Kramer, G.J.; Santen, van R.A.

1993-01-01

An important factor in zeolite catalysis is the proton affinity, i.e., the energy required to remove a proton from the zeolite lattice. Differences in proton affinity are expected to influence the catalytic activity of acid sites, making the catalytically active sites inhomogeneous (within one

Pseudo-affinity chromatography of rumen microbial cellulase on ...

African Journals Online (AJOL)

Pseudo-affinity chromatography of rumen microbial cellulase on Sepharose- Cibacron Blue F3GA. ... African Journal of Biotechnology ... Pseudo affinity adsorption of bioproducts on Sepharose-cibacron blue F3-GA was subjected to rumen microbial enzyme evaluation through batch binding and column chromatography of ...

Investigation of boron conjugated thiouracil derivates for neutron capture therapy of melanoma

International Nuclear Information System (INIS)

Corderoy-Buck, S.; Allen, B.J.; Wilson, J.G.; Tjarks, W.; Gabel, D.; Barkla, D.; Patwardhan, A.; Chandler, A.; Moore, D.E.

1990-01-01

Boron conjugated thiouracil derivatives were investigated as possible agents for boron neutron capture therapy (BNCT) of melanoma. Nude mice bearing human or murine melanoma xenografts were used for biodistribution studies following i.p. or i.t. (intratumoural) injection of these drugs. Boron content was analysed by inductively coupled plasma atomic emission spectrometry. Wide variation between tumour lines was observed with respect to accumulation of these drugs, but they appear to offer potential as melanoma affined boron carriers if solubility problems are overcome by liposome entrapment. Pre-treatment to stimulate melanogenesis may also prove a useful adjunct in achieving the therapeutic concentrations of boron necessary for successful BNCT. 25 refs., 4 tabs., 3 figs

Evaluation of the impact of H2O, O2, and SO2 on postcombustion CO2 capture in metal-organic frameworks.

Science.gov (United States)

Yu, Jiamei; Ma, Yuguang; Balbuena, Perla B

2012-05-29

Molecular modeling methods are used to estimate the influence of impurity species: water, O(2), and SO(2) in flue gas mixtures present in postcombustion CO(2) capture using a metal organic framework, HKUST-1, as a model sorbent material. Coordinated and uncoordinated water effects on CO(2) capture are analyzed. Increase of CO(2) adsorption is observed for both cases, which can be attributed to the enhanced binding energy between CO(2) and HKUST-1 due to the introduction of a small amount of water. Density functional theory calculations indicate that the binding energy between CO(2) and HKUST-1 with coordinated water is ~1 kcal/mol higher than that without coordinated water. It is found that the improvement of CO(2)/N(2) selectivity induced by coordinated water may mainly be attributed to the increased CO(2) adsorption on the hydrated HKUST-1. On the other hand, the enhanced selectivity induced by uncoordinated water in the flue gas mixture can be explained on the basis of the competition of adsorption sites between water and CO(2) (N(2)). At low pressures, a significant CO(2)/N(2) selectivity increase is due to the increase of CO(2) adsorption and decrease of N(2) adsorption as a consequence of competition of adsorption sites between water and N(2). However, with more water molecules adsorbed at higher pressures, the competition between water and CO(2) leads to the decrease of CO(2) adsorption capacity. Therefore, high pressure operation should be avoided in HKUST-1 sorbents for CO(2) capture. In addition, the effects of O(2) and SO(2) on CO(2) capture in HKUST-1 are investigated: The CO(2)/N(2) selectivity does not change much even with relatively high concentrations of O(2) in the flue gas (up to 8%). A slightly lower CO(2)/N(2) selectivity of a CO(2)/N(2)/H(2)O/SO(2) mixture is observed compared with that in a CO(2)/N(2)/H(2)O mixture, especially at high pressures, due to the strong SO(2) binding with HKUST-1.

Highly efficient capture of iodine by Cu/MIL-101

Science.gov (United States)

Qi, Bingbing; Liu, Ying; Zheng, Tao; Gao, Qianhong; Yan, Xuewu; Jiao, Yan; Yang, Yi

2018-02-01

In order to improve the uptake capacity of MIL-101 for iodine, Cu nanoparticles doped MIL-101 were successfully synthesized through a facile method. The obtained Cu/MIL-101 was characterized by SEM, XRD, EDS, TEM, IR, TGA and BET to examine the chemical and thermal stabilities. The capture experiments for the adsorbents showed that the capture capacity of Cu/MIL-101 for volatile iodine is 342 wt%, which is higher than that of pure MIL-101. An I2 uptake of 342 wt% is the highest value reported among metal-organic frameworks. Furthermore, Cu/MIL-101 has a cycle ratio of 95% after three cycles and exhibits a better cyclicity than pure MIL-101. Meanwhile, Cu/MIL-101 shows an excellent reversible adsorption of iodine in solution.

Automatic Capture Verification in Pacemakers (Autocapture – Utility and Problems

Directory of Open Access Journals (Sweden)

Ruth Kam

2004-04-01

Full Text Available The concept of a closed – loop feedback system, that would automatically assess pacing threshold and self -adjust pacing output to ensure consistent myocardial capture, has many appeals. Enhancing patient safety in cases of an unexpected rise in threshold, reduced current drain, hence prolonging battery longevity and reducing the amount of physician intervention required are just some of the advantages. Autocapture (AC is a proprietary algorithm developed by St Jude Medical CRMD, Sylmar, CA, USA, (SJM that was the first to commercially provide these automatic functions in a single chamber pacemaker (Microny and Regency, and subsequently in a dual chamber pacemaker (Affinity, Entity and Identity family of pacemakers. This article reviews the conditions necessary for AC verification and performance and the problems encountered in clinical practice.

Volatility Components, Affine Restrictions and Non-Normal Innovations

DEFF Research Database (Denmark)

Christoffersen, Peter; Jacobs, Kris; Dorian, Christian

Recent work by Engle and Lee (1999) shows that allowing for long-run and short-run components greatly enhances a GARCH model's ability fit daily equity return dynamics. Using the risk-neutralization in Duan (1995), we assess the option valuation performance of the Engle-Lee model and compare...... models to four conditionally non-normal versions. As in Hsieh and Ritchken (2005), we find that non-affine models dominate affine models both in terms of fitting return and in terms of option valuation. For the affine models we find strong evidence in favor of the component structure for both returns...

Realization of Robertson-Walker spacetimes as affine hypersurfaces

International Nuclear Information System (INIS)

Chen Bangyen

2007-01-01

Due to the growing interest in embeddings of spacetimes in higher dimensional spaces, we consider a special type of embedding. We prove that Robertson-Walker spacetimes can be embedded as centroaffine hypersurfaces and graph hypersurfaces in some affine spaces in such a way that the induced relative metrics are exactly the Lorentzian metrics on the Robertson-Walker spacetimes. Such realizations allow us to view Robertson-Walker spacetimes and their submanifolds as affine submanifolds in a natural way. Consequently, our realizations make it possible to apply the tools of affine differential geometry to study Robertson-Walker spacetimes and their submanifolds

Ionic-Liquid-Based CO2 Capture Systems: Structure, Interaction and Process.

Science.gov (United States)

Zeng, Shaojuan; Zhang, Xiangping; Bai, Lu; Zhang, Xiaochun; Wang, Hui; Wang, Jianji; Bao, Di; Li, Mengdie; Liu, Xinyan; Zhang, Suojiang

2017-07-26

The inherent structure tunability, good affinity with CO 2 , and nonvolatility of ionic liquids (ILs) drive their exploration and exploitation in CO 2 separation field, and has attracted remarkable interest from both industries and academia. The aim of this Review is to give a detailed overview on the recent advances on IL-based materials, including pure ILs, IL-based solvents, and IL-based membranes for CO 2 capture and separation from the viewpoint of molecule to engineering. The effects of anions, cations and functional groups on CO 2 solubility and selectivity of ILs, as well as the studies on degradability of ILs are reviewed, and the recent developments on functionalized ILs, IL-based solvents, and IL-based membranes are also discussed. CO 2 separation mechanism with IL-based solvents and IL-based membranes are explained by combining molecular simulation and experimental characterization. Taking into consideration of the applications and industrialization, the recent achievements and developments on the transport properties of IL fluids and the process design of IL-based processes are highlighted. Finally, the future research challenges and perspectives of the commercialization of CO 2 capture and separation with IL-based materials are posed.

Chelation in metal intoxication

DEFF Research Database (Denmark)

Aaseth, Jan; Skaug, Marit Aralt; Cao, yang

2015-01-01

The present review provides an update of the general principles for the investigation and use of chelating agents in the treatment of intoxications by metals. The clinical use of the old chelators EDTA (ethylenediamine tetraacetate) and BAL (2,3-dimercaptopropanol) is now limited due to the incon......The present review provides an update of the general principles for the investigation and use of chelating agents in the treatment of intoxications by metals. The clinical use of the old chelators EDTA (ethylenediamine tetraacetate) and BAL (2,3-dimercaptopropanol) is now limited due...... to the inconvenience of parenteral administration, their own toxicity and tendency to increase the neurotoxicity of several metals. The hydrophilic dithiol chelators DMSA (meso-2,3-dimercaptosuccinic acid) and DMPS (2,3-dimercapto-propanesulphonate) are less toxic and more efficient than BAL in the clinical treatment...... of heavy metal poisoning, and available as capsules for oral use. In copper overload, DMSA appears to be a potent antidote, although d-penicillamine is still widely used. In the chelation of iron, the thiols are inefficient, since iron has higher affinity for ligands with nitrogen and oxygen, but the new...

Methyl Cation Affinities of Neutral and Anionic Maingroup-Element Hydrides: Trends Across the Periodic Table and Correlation with Proton Affinities

NARCIS (Netherlands)

Mulder, R. Joshua; Guerra, Celia Fonseca; Bickelhaupt, F. Matthias

2010-01-01

We have computed the methyl cation affinities in the gas phase of archetypal anionic and neutral bases across the periodic table using ZORA-relativistic density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. The main purpose of this work is to provide the methyl cation affinities (and

Metallation of protoporphyrins used as fluorescent chemo sensor for imidazole recognition

International Nuclear Information System (INIS)

Panpae, Kornvalai; Krikrutthee, Chaiwat; Porntaweethum, Phumthan; Weerachiwcharnchai, Panya; Chenwittayayos, Aekapoj

2008-01-01

Metalloporphyrin Complexes play significant roles in many biological and catalytic systems. The diversity of their functions is due in part to the variety of metals that bind in the pocket of the porphyrin ring system. Two kinds of metalloporphyrin derivatives, Cu (II) and Zn (II) protoporphyrins (PP) were microscale synthesized and characterized by spectroscopic methods and magnetic measurements. A PP ligand bound to each metal center in a tetradentate fashion including four amine nitrogen atoms in the equatorial planes. These complexes were found to recognize imidazolyl groups of histidine and histamine derivatives as guest molecules by coordination and additional non-covalent interactions. These added analytes displace the selective fluorescent indicator, which when released to the solution displays its full fluorescence. Thus, analyte recognition is signaled by the sharp appearance of the fluorescence of the indicators. The binding affinities to histidine and histamine were investigated and accounted for different complexation properties. Moreover, we demonstrated that careful choice of a fluorescent indicator with tuned affinity toward the receptor can provide discrimination in sensing of a desired substrate and the role that the metal coordination plays on the hypochromic shift and loss of fluorescence distincted characteristics of hypsoporphyrins were also discussed. (author)

The role of siderophores in metal homeostasis of members of the genus Burkholderia.

Science.gov (United States)

Mathew, Anugraha; Jenul, Christian; Carlier, Aurelien L; Eberl, Leo

2016-02-01

Although members of the genus Burkholderia can utilize a high-affinity iron uptake system to sustain growth under iron-limiting conditions, many strains also produce siderophores, suggesting that they may serve alternative functions. Here we demonstrate that the two Burkholderia siderophores pyochelin and ornibactin can protect the cells from metal toxicity and thus play an alternative role in metal homeostasis. We also demonstrate that metals such as copper and zinc induce the production of ornibactin. © 2015 Society for Applied Microbiology and John Wiley & Sons Ltd.

Mathematical analysis of frontal affinity chromatography in particle and membrane configurations.

Science.gov (United States)

Tejeda-Mansir, A; Montesinos, R M; Guzmán, R

2001-10-30

The scaleup and optimization of large-scale affinity-chromatographic operations in the recovery, separation and purification of biochemical components is of major industrial importance. The development of mathematical models to describe affinity-chromatographic processes, and the use of these models in computer programs to predict column performance is an engineering approach that can help to attain these bioprocess engineering tasks successfully. Most affinity-chromatographic separations are operated in the frontal mode, using fixed-bed columns. Purely diffusive and perfusion particles and membrane-based affinity chromatography are among the main commercially available technologies for these separations. For a particular application, a basic understanding of the main similarities and differences between particle and membrane frontal affinity chromatography and how these characteristics are reflected in the transport models is of fundamental relevance. This review presents the basic theoretical considerations used in the development of particle and membrane affinity chromatography models that can be applied in the design and operation of large-scale affinity separations in fixed-bed columns. A transport model for column affinity chromatography that considers column dispersion, particle internal convection, external film resistance, finite kinetic rate, plus macropore and micropore resistances is analyzed as a framework for exploring further the mathematical analysis. Such models provide a general realistic description of almost all practical systems. Specific mathematical models that take into account geometric considerations and transport effects have been developed for both particle and membrane affinity chromatography systems. Some of the most common simplified models, based on linear driving-force (LDF) and equilibrium assumptions, are emphasized. Analytical solutions of the corresponding simplified dimensionless affinity models are presented. Particular

Generalized Warburg impedance on realistic self-affine fractals ...

Indian Academy of Sciences (India)

2016-08-26

Aug 26, 2016 ... We analyse the problem of impedance for a diffusion controlled charge transfer process across an irregular interface. These interfacial irregularities are characterized as two class of random fractals: (i) a statistically isotropic self-affine fractals and (ii) a statistically corrugated self-affine fractals.

Component analysis and heavy metal adsorption ability of extracellular polymeric substances (EPS) from sulfate reducing bacteria.

Science.gov (United States)

Yue, Zheng-Bo; Li, Qing; Li, Chuan-chuan; Chen, Tian-hu; Wang, Jin

2015-10-01

Extracellular polymeric substances (EPS) play an important role in the treatment of acid mine drainage (AMD) by sulfate-reducing bacteria (SRB). In this paper, Desulfovibrio desulfuricans was used as the test strain to explore the effect of heavy metals on the components and adsorption ability of EPS. Fourier-transform infrared (FTIR) spectroscopy analysis results showed that heavy metals did not influence the type of functional groups of EPS. Potentiometric titration results indicated that the acidic constants (pKa) of the EPS fell into three ranges of 3.5-4.0, 5.9-6.7, and 8.9-9.8. The adsorption site concentrations of the surface functional groups also increased. Adsorption results suggested that EPS had a specific binding affinity for the dosed heavy metal, and that EPS extracted from the Zn(2+)-dosed system had a higher binding affinity for all heavy metals. Additionally, Zn(2+) decreased the inhibitory effects of Cd(2+) and Cu(2+) on the SRB. Copyright © 2015 Elsevier Ltd. All rights reserved.

Weak affinity chromatography for evaluation of stereoisomers in early drug discovery.

Science.gov (United States)

Duong-Thi, Minh-Dao; Bergström, Maria; Fex, Tomas; Svensson, Susanne; Ohlson, Sten; Isaksson, Roland

2013-07-01

In early drug discovery (e.g., in fragment screening), recognition of stereoisomeric structures is valuable and guides medicinal chemists to focus only on useful configurations. In this work, we concurrently screened mixtures of stereoisomers and estimated their affinities to a protein target (thrombin) using weak affinity chromatography-mass spectrometry (WAC-MS). Affinity determinations by WAC showed that minor changes in stereoisomeric configuration could have a major impact on affinity. The ability of WAC-MS to provide instant information about stereoselectivity and binding affinities directly from analyte mixtures is a great advantage in fragment library screening and drug lead development.

Short-lived γ-emitting metal isotopes phthalocyanine tetrasulfonic acid

International Nuclear Information System (INIS)

Lier, J. Van; Rousseau, J.; Autenrieth, D.

1981-01-01

New phthalocyanine tetrasulfonic acid metal complexes selected from technetium-99m, gallium-67, gallium-68, copper-64, chromium-51, cobalt-57, indium-111, mercury-197 and zinc-62 have been found to have affinity for malignant growth and thus are useful in detecting the presence, size and location thereof with radiation imaging device. (author)

Generalized Warburg impedance on realistic self-affine fractals

Indian Academy of Sciences (India)

We analyse the problem of impedance for a diffusion controlled charge transfer process across an irregular interface. These interfacial irregularities are characterized as two class of random fractals: (i) a statistically isotropic self-affine fractals and (ii) a statistically corrugated self-affine fractals. The information about the ...

Interactions between cadmium and lead with acidic soils: Experimental evidence of similar adsorption patterns for a wide range of metal concentrations and the implications of metal migration

International Nuclear Information System (INIS)

Pokrovsky, O.S.; Probst, A.; Leviel, E.; Liao, B.

2012-01-01

Highlights: ► Adsorption experiments of Cd and Pb in acid soils (China, France). ► Large pH conditions and large range of metal concentrations were considered. ► Similar dependencies between metals concentration in solution and metal adsorbed on the surface were predicted using Langmuir and Freundlich equations and surface complexation model (SCM). ► No competition between Cd and Pb detected at pH 5. ► Metal adsorption capacity is two orders of magnitude higher than limit value for soil protection. - Abstract: The importance of high- and low-affinity surface sites for cadmium and lead adsorption in typical European and Asian soils was investigated. Adsorption experiments on surface and deep horizons of acidic brown (Vosges, France) and red loess soils (Hunan, China) were performed at 25 °C as a function of the pH (3.5–8) and a large range of metal concentrations in solution (10 −9 –10 −4 mol l −1 ). We studied the adsorption kinetics using a Cd 2+ -selective electrode and desorption experiments as a function of the solid/solution ratio and pH. At a constant solution pH, all samples exhibited similar maximal adsorption capacities (4.0 ± 0.5 μmol/g Cd and 20 ± 2 μmol/g Pb). A constant slope of adsorbed–dissolved concentration dependence was valid over 5 orders of magnitude of metal concentrations. Universal Langmuir and Freundlich equations and the SCM formalism described the adsorption isotherms and the pH-dependent adsorption edge over very broad ranges of metal concentrations, indicating no high- or low-affinity sites for metal binding at the soil surface under these experimental conditions. At pH 5, Cd and Pb did not compete, in accordance with the SCM. The metal adsorption ability exceeded the value for soil protection by two orders of magnitude, but only critical load guarantees soil protection since metal toxicity depends on metal availability.

Affine pairings on ARM

NARCIS (Netherlands)

Acar, T.; Lauter, K.; Naehrig, M.; Shumow, D.

2011-01-01

Pairings on elliptic curves are being used in an increasing number of cryptographic applications on many different devices and platforms, but few performance numbers for cryptographic pairings have been reported on embedded and mobile devices. In this paper we give performance numbers for affine and

Heavy metal ions are potent inhibitors of protein folding

International Nuclear Information System (INIS)

Sharma, Sandeep K.; Goloubinoff, Pierre; Christen, Philipp

2008-01-01

Environmental and occupational exposure to heavy metals such as cadmium, mercury and lead results in severe health hazards including prenatal and developmental defects. The deleterious effects of heavy metal ions have hitherto been attributed to their interactions with specific, particularly susceptible native proteins. Here, we report an as yet undescribed mode of heavy metal toxicity. Cd 2+ , Hg 2+ and Pb 2+ proved to inhibit very efficiently the spontaneous refolding of chemically denatured proteins by forming high-affinity multidentate complexes with thiol and other functional groups (IC 50 in the nanomolar range). With similar efficacy, the heavy metal ions inhibited the chaperone-assisted refolding of chemically denatured and heat-denatured proteins. Thus, the toxic effects of heavy metal ions may result as well from their interaction with the more readily accessible functional groups of proteins in nascent and other non-native form. The toxic scope of heavy metals seems to be substantially larger than assumed so far

Earthworm Lumbricus rubellus MT-2: Metal Binding and Protein Folding of a True Cadmium-MT

Directory of Open Access Journals (Sweden)

Gregory R. Kowald

2016-01-01

Full Text Available Earthworms express, as most animals, metallothioneins (MTs—small, cysteine-rich proteins that bind d10 metal ions (Zn(II, Cd(II, or Cu(I in clusters. Three MT homologues are known for Lumbricus rubellus, the common red earthworm, one of which, wMT-2, is strongly induced by exposure of worms to cadmium. This study concerns composition, metal binding affinity and metal-dependent protein folding of wMT-2 expressed recombinantly and purified in the presence of Cd(II and Zn(II. Crucially, whilst a single Cd7wMT-2 species was isolated from wMT-2-expressing E. coli cultures supplemented with Cd(II, expressions in the presence of Zn(II yielded mixtures. The average affinities of wMT-2 determined for either Cd(II or Zn(II are both within normal ranges for MTs; hence, differential behaviour cannot be explained on the basis of overall affinity. Therefore, the protein folding properties of Cd- and Zn-wMT-2 were compared by 1H NMR spectroscopy. This comparison revealed that the protein fold is better defined in the presence of cadmium than in the presence of zinc. These differences in folding and dynamics may be at the root of the differential behaviour of the cadmium- and zinc-bound protein in vitro, and may ultimately also help in distinguishing zinc and cadmium in the earthworm in vivo.

ODE/IM correspondence and modified affine Toda field equations

Energy Technology Data Exchange (ETDEWEB)

Ito, Katsushi; Locke, Christopher

2014-08-15

We study the two-dimensional affine Toda field equations for affine Lie algebra g{sup ^} modified by a conformal transformation and the associated linear equations. In the conformal limit, the associated linear problem reduces to a (pseudo-)differential equation. For classical affine Lie algebra g{sup ^}, we obtain a (pseudo-)differential equation corresponding to the Bethe equations for the Langlands dual of the Lie algebra g, which were found by Dorey et al. in study of the ODE/IM correspondence.

Highly integrated CO2 capture and conversion: Direct synthesis of cyclic carbonates from industrial flue gas

KAUST Repository

Barthel, Alexander; Saih, Youssef; Gimenez, Michel; Pelletier, Jeremie; Kü hn, Fritz Elmar; D´ Elia, Valerio; Basset, Jean-Marie

2016-01-01

Robust and selective catalytic systems based on early transition metal halides (Y, Sc, Zr) and organic nucleophiles were found able to quantitatively capture CO2 from diluted streams via formation of hemicarbonate species and to convert it to cyclic organic carbonates under ambient conditions. This observation was exploited in the direct and selective chemical fixation of flue gas CO2 collected from an industrial exhaust, affording high degrees of CO2 capture and conversion.

Highly integrated CO2 capture and conversion: Direct synthesis of cyclic carbonates from industrial flue gas

KAUST Repository

Barthel, Alexander

2016-02-08

Robust and selective catalytic systems based on early transition metal halides (Y, Sc, Zr) and organic nucleophiles were found able to quantitatively capture CO2 from diluted streams via formation of hemicarbonate species and to convert it to cyclic organic carbonates under ambient conditions. This observation was exploited in the direct and selective chemical fixation of flue gas CO2 collected from an industrial exhaust, affording high degrees of CO2 capture and conversion.

Stability of the neurotensin receptor NTS1 free in detergent solution and immobilized to affinity resin.

Directory of Open Access Journals (Sweden)

Jim F White

2010-09-01

Full Text Available Purification of recombinant membrane receptors is commonly achieved by use of an affinity tag followed by an additional chromatography step if required. This second step may exploit specific receptor properties such as ligand binding. However, the effects of multiple purification steps on protein yield and integrity are often poorly documented. We have previously reported a robust two-step purification procedure for the recombinant rat neurotensin receptor NTS1 to give milligram quantities of functional receptor protein. First, histidine-tagged receptors are enriched by immobilized metal affinity chromatography using Ni-NTA resin. Second, remaining contaminants in the Ni-NTA column eluate are removed by use of a subsequent neurotensin column yielding pure NTS1. Whilst the neurotensin column eluate contained functional receptor protein, we observed in the neurotensin column flow-through misfolded NTS1.To investigate the origin of the misfolded receptors, we estimated the amount of functional and misfolded NTS1 at each purification step by radio-ligand binding, densitometry of Coomassie stained SDS-gels, and protein content determination. First, we observed that correctly folded NTS1 suffers damage by exposure to detergent and various buffer compositions as seen by the loss of [(3H]neurotensin binding over time. Second, exposure to the neurotensin affinity resin generated additional misfolded receptor protein.Our data point towards two ways by which misfolded NTS1 may be generated: Damage by exposure to buffer components and by close contact of the receptor to the neurotensin affinity resin. Because NTS1 in detergent solution is stabilized by neurotensin, we speculate that the occurrence of aggregated receptor after contact with the neurotensin resin is the consequence of perturbations in the detergent belt surrounding the NTS1 transmembrane core. Both effects reduce the yield of functional receptor protein.

Characterization of self-affinity in the global regime

Science.gov (United States)

Neimark, Alexander V.

1994-11-01

Methods for characterization of self-affine surfaces and measurements of their roughness exponents H are developed. It is shown that for smoothed surfaces, which underwent particular coarse graining or averaging of the small-scale fluctuations, the excess surface area Sex and the mean square root radius of curvature ac are related by two distinct asymptotic power laws if ac is well below or well above a certain crossover scale acr. In the local regime of self-affinity, when acSex~(ac/acr)-(1-H). In the global regime of self-affinity, when ac>>acr, Sex~(ac/acr)-2(1-H)/(2-H). The former scaling relationship is consistent with the well known definition of local fractal dimensions dloc=dtop+1-H. The latter scaling relationship offers alternatives for characterization of self-affinity over large scales by means of excess dimensions defined as dex=dtop+2(1-H)/(2-H) and can be used for determination of roughness exponents from the measurements provided in the global regime. The thermodynamic method of fractal analysis, proposed earlier for self-similar surfaces (A.V. Neimark, Pis'ma Zh. Eksp. Teor. Fiz. 51, 535 (1990) [JETP Lett. 51, 607 (1990)]; Physica A 191, 258 (1992)), is extended for self-affine surfaces for determination of fractal dimensions and roughness exponents from adsorption and capillary experimental data.

Particle capture efficiency in a multi-wire model for high gradient magnetic separation

KAUST Repository

Eisenträger, Almut

2014-07-21

High gradient magnetic separation (HGMS) is an efficient way to remove magnetic and paramagnetic particles, such as heavy metals, from waste water. As the suspension flows through a magnetized filter mesh, high magnetic gradients around the wires attract and capture the particles removing them from the fluid. We model such a system by considering the motion of a paramagnetic tracer particle through a periodic array of magnetized cylinders. We show that there is a critical Mason number (ratio of viscous to magnetic forces) below which the particle is captured irrespective of its initial position in the array. Above this threshold, particle capture is only partially successful and depends on the particle\\'s entry position. We determine the relationship between the critical Mason number and the system geometry using numerical and asymptotic calculations. If a capture efficiency below 100% is sufficient, our results demonstrate how operating the HGMS system above the critical Mason number but with multiple separation cycles may increase efficiency. © 2014 AIP Publishing LLC.

The Universality of the Rapid Neutron-capture Process Revealed by a Possible Disrupted Dwarf Galaxy Star

Science.gov (United States)

Casey, Andrew R.; Schlaufman, Kevin C.

2017-12-01

The rapid neutron-capture or r-process is thought to produce the majority of the heavy elements (Z> 30) in extremely metal-poor stars. The same process is also responsible for a significant fraction of the heavy elements in the Sun. This universality of the r-process is one of its characteristic features, as well as one of the most important clues to its astrophysical origin. We report the discovery of an extremely metal-poor field giant with [{Sr},{Ba}/{{H}}]≈ -6.0 and [{Sr},{Ba}/{Fe}]≈ -3.0, the lowest abundances of strontium and barium relative to iron ever observed. Despite its low abundances, the star 2MASS J151113.24-213003.0 has [{Sr}/{Ba}]=-0.11+/- 0.14, therefore its neutron-capture abundances are consistent with the main solar r-process pattern that has [{Sr}/{Ba}]=-0.25. It has been suggested that extremely low neutron-capture abundances are a characteristic of dwarf galaxies, and we find that this star is on a highly eccentric orbit with an apocenter ≳100 kpc that lies in the disk of satellites in the halo of the Milky Way. We show that other extremely metal-poor stars with low [Sr, Ba/H] and [Sr, Ba/Fe] plus solar [Sr/Ba] tend to have orbits with large apocenters, consistent with a dwarf galaxy origin for this class of object. The nucleosynthesis event that produced the neutron-capture elements in 2MASS J151113.24-213003.0 must produce both strontium and barium together in the solar ratio. We exclude contributions from the s-process in intermediate-mass asymptotic giant branch or fast-rotating massive metal-poor stars, pair-instability supernovae, the weak r-process, and neutron-star mergers. We argue that the event was a Pop III or extreme Pop II core-collapse supernova explosion. This paper includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

A Transition Metal-Binding, Trimeric βγ-Crystallin from Methane-Producing Thermophilic Archaea, Methanosaeta thermophila.

Science.gov (United States)

Srivastava, Shanti Swaroop; Jamkhindikar, Aditya Anand; Raman, Rajeev; Jobby, Maroor K; Chadalawada, Swathi; Sankaranarayanan, Rajan; Sharma, Yogendra

2017-03-07

βγ-Crystallins are important constituents of the vertebrate eye lens, whereas in microbes, they are prevalent as Ca 2+ -binding proteins. In archaea, βγ-crystallins are conspicuously confined to two methanogens, viz., Methanosaeta and Methanosarcina. One of these, i.e., M-crystallin from Methanosarcina acetivorans, has been shown to be a typical Ca 2+ -binding βγ-crystallin. Here, with the aid of a high-resolution crystal structure and isothermal titration calorimetry, we report that "Methallin", a βγ-crystallin from Methanosaeta thermophila, is a trimeric, transition metal-binding protein. It binds Fe, Ni, Co, or Zn ion with nanomolar affinity, which is consistent even at 55 °C, the optimal temperature for the methanogen's growth. At the center of the protein trimer, the metal ion is coordinated by six histidines, two from each protomer, leading to an octahedral geometry. Small-angle X-ray scattering analysis confirms that the trimer seen in the crystal lattice is a biological assembly; this assembly dissociates to monomers upon removal of the metal ion. The introduction of two histidines (S17H/S19H) into a homologous βγ-crystallin, Clostrillin, allows it to bind nickel at the introduced site, though with micromolar affinity. However, because of the lack of a compatible interface, nickel binding could not induce trimerization, affirming that Methallin is a naturally occurring trimer for high-affinity transition metal binding. While βγ-crystallins are known to bind Ca 2+ and form homodimers and oligomers, the transition metal-binding, trimeric Methallin is a new paradigm for βγ-crystallins. The distinct features of Methallin, such as nickel or iron binding, are also possible imprints of biogeochemical changes during the period of its origin.

Synthesis, characterization and application of 1-(2-cyanoethyl-3-(3-methoxypropaneimidazolium bromide for CO2 capture

Directory of Open Access Journals (Sweden)

Ravichandar Shantini

2017-01-01

Full Text Available Amine scrubbing is dominating in carbon dioxide (CO2 capturing technology because of its high affinity towards CO2. However, the drawbacks of amine solvents are its high corrosivity and volatility. Ionic liquids (ILs have gained a lot of attention in recent years for CO2 capturing and have been proposed to be one of the promising alternative to the conventional solvents. The objective of this research is to design a new imidazolium based ether-nitrile functionalized ionic liquid of low viscosity to improve CO2 capturing. The molecular structure of the ionic liquid were confirmed by 1H NMR, 13C NMR and FTIR. The thermal properties; glass transition temperature, thermal decomposition temperature, and their physical properties; water content and density were determined. The solubility of CO2 in the synthesized ionic liquid was measured using pressure drop method. They showed high thermal stability above 200°C and the glass transition temperature was -49.80°C. The CO2 sorption in the newly synthesized IL was 0.08, 0.12, 0.29, 1.01, 2.30 mol of CO2/mol of IL at pressures 1, 5, 10, 15 and 20 bar respectively.

Dye-Affinity Nanofibrous Membrane for Adsorption of Lysozyme: Preparation and Performance Evaluation

Directory of Open Access Journals (Sweden)

Steven Sheng-Shih Wang

2018-01-01

Full Text Available Polyacrylonitrile (PAN nanofibrous membrane was prepared by an electrospinning technique. After heat treatment and alkaline hydrolysis, the weak ion exchange membrane was grafted with chitosan molecule and then covalently immobilized with a Cibacron Blue F3GA (CB. Fibre diameter, porosity and pore size of the membrane and immobilized dye density were characterized. Furthermore, the membrane was applied to evaluate the binding performance of lysozyme under various operating parameters (pH, chitosan mass per volume ratio, dye concentration, ionic strength and temperature in batch mode. The experimental results were directly applied to purify lysozyme from chicken egg white by membrane chromatography. The results showed that the capture efficiency, recovery yield and purification factor were 90 and 87 %, and 47-fold, respectively, in a single step. The binding capacity remained consistent after five repeated cycles of adsorption-desorption operations. This work demonstrates that the dye-affinity nanofibrous membrane holds great potential for purification of lysozyme from real feedstock.

Methyl cation affinities of neutral and anionic maingroup-element hydrides: trends across the periodic table and correlation with proton affinities.

Science.gov (United States)

Mulder, R Joshua; Guerra, Célia Fonseca; Bickelhaupt, F Matthias

2010-07-22

We have computed the methyl cation affinities in the gas phase of archetypal anionic and neutral bases across the periodic table using ZORA-relativistic density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. The main purpose of this work is to provide the methyl cation affinities (and corresponding entropies) at 298 K of all anionic (XH(n-1)(-)) and neutral bases (XH(n)) constituted by maingroup-element hydrides of groups 14-17 and the noble gases (i.e., group 18) along the periods 2-6. The cation affinity of the bases decreases from H(+) to CH(3)(+). To understand this trend, we have carried out quantitative bond energy decomposition analyses (EDA). Quantitative correlations are established between the MCA and PA values.

Highly stable ni-m f6-nh2o/onpyrazine2(solvent)x metal organic frameworks and methods of use

KAUST Repository

Eddaoudi, Mohamed

2016-10-13

Provided herein are metal organic frameworks comprising metal nodes and N-donor organic ligands. Methods for capturing chemical species from fluid compositions comprise contacting a metal organic framework characterized by the formula [MaMbF6-n(O/H2O)w(Ligand)x(solvent)y]z with a fluid composition and capturing one or more chemical species from the fluid composition.

Exploiting large-pore metal-organic frameworks for separations through entropic molecular mechanisms

NARCIS (Netherlands)

Torres-Knoop, A.; Dubbeldam, D.

2015-01-01

We review the molecular mechanisms behind adsorption and the separations of mixtures in metal-organic frameworks and zeolites. Separation mechanisms can be based on differences in the affinity of the adsorbate with the framework and on entropic effects. To develop next-generation adsorbents, the

DAYA ANTIBAKTERI EKSTRAK ETANOL DAUN SENGGANI (Melastoma affine D. Don

Directory of Open Access Journals (Sweden)

Ika Trisharyanti Dian Kusumowati

2014-08-01

Full Text Available Melastoma affine D. Don had some activities such as anthelmintic, antibacteria, antiinfiammation, antifungal, and antitumor. The aims of this research was determine antibacteria activity of ethanolic extract of Melastoma affine D. Don. The antimicrobial activity was tested by solid dilution method to get Minimum Inhibition Concentration (MIC. The compounds in Melastoma affine D. Don was analyzed by tube test method and Thin Layer Chromatography (TLC with chloroform : methanol : formic acid (8,5:1,5:0,5 as mobile phase and silica gel GF254 as stationary phase. The result showed ethanolic extract of Melastoma affine D. Don contains alkaloid, polyphenol, fiavonoid, saponin, and essential oil. The MIC of Senggani against Staphylococcus aureus was 2% and 3% against Escherichia coli and the extract could not inhibit Staphylococcus aureus and Escherichia coli multiresistant until concentration 7% extract ethanol. Keywords: Melastoma affine D. Don, Staphylococcus aureus, Escherichia coli

Computation of piecewise affine terminal cost functions for model predictive control

NARCIS (Netherlands)

Brunner, F.D.; Lazar, M.; Allgöwer, F.; Fränzle, Martin; Lygeros, John

2014-01-01

This paper proposes a method for the construction of piecewise affine terminal cost functions for model predictive control (MPC). The terminal cost function is constructed on a predefined partition by solving a linear program for a given piecewise affine system, a stabilizing piecewise affine

Microbial Mineral Transformations at the Fe(II)/Fe(III) Redox Boundary for Solid Phase Capture of Strontium and Other Metal/Radionuclide Contaminants

International Nuclear Information System (INIS)

Ferris, F.G.; Roden, E.E.

2000-01-01

The migration of 90 Sr in groundwater is a significant environmental concern at former nuclear weapons production sites in the US and abroad. Although retardation of 90 Sr transport relative to mean groundwater velocity is known to occur in contaminated aquifers, Sr 2+ does not sorb as strongly to iron oxides and other mineral phases as do other metal-radionuclides contaminants. Thus, some potential exists for extensive 90 Sr migration from sources of contamination. Chemical or biological processes capable of retarding or immobilizing Sr 2+ in groundwater environments are of interest from the standpoint of understanding controls on subsurface Sr 2+ migration. In addition, it may be possible to exploit such processes for remediation of subsurface Sr contamination. In this study the authors examined the potential for the solid phase sorption and incorporation of Sr 2+ into carbonate minerals formed during microbial Fe(III) oxide reduction as a first step toward evaluating whether this process could be used to promote retardation of 90 Sr migrations in anaerobic subsurface environments. The demonstration of Sr 2+ capture in carbonate mineral phases formed during bacterial HFO reduction and urea hydrolysis suggests that microbial carbonate mineral formation could contribute to Sr 2+ retardation in groundwater environments. This process may also provide a mechanism for subsurface remediation of Sr 2+ and other divalent metal contaminants that form insoluble carbonate precipitates

Determination of some trace metals in elsaraf dam (GEDAREF)

International Nuclear Information System (INIS)

Yagoob, T. I.

2001-07-01

In this study the part of the plant analyzed was the root, while by the soil we mean the soil which is in direct contact with the plant root. This analysis was carried to find the relation between the concentrations of the free ions in water, the mobile ions in the soil in contact with the root of the plant and the ions uptake by the plant as well as the movement of these ions between different reservoirs. The nutrient elements, (Fe, Mn, Zn, Cu, Co) showed higher concentrations than toxic elements (Cr, Ni, Cd). Because of its natural abundance, iron has the highest concentration (54900/56600, 33580/36800), manganese has shown the second highest concentration, followed by nickel and zinc. Copper, cobalt and chromium have shown relatively similar concentrations, while cadmium has shown the lowest concentration. In general, almost for all elements the soils have shown higher concentration followed by the plant and then water. Cyperus rotandus has shown high affinity towards most of the metal ions, while the rest of plants have shown almost similar affinity. Because of the generally low concentration of metal ions in water, preconcentration was used using 8-hydroxyquinoline (oxine) and ammonium pyrolidine dithiocarbamate APDC to extract (pre concentrate) the metal ions at the optimum parameters before measurement in AAS.(Author)

Temperature dependence of frequency dispersion in III–V metal-oxide-semiconductor C-V and the capture/emission process of border traps

Energy Technology Data Exchange (ETDEWEB)

Vais, Abhitosh, E-mail: Abhitosh.Vais@imec.be; Martens, Koen; DeMeyer, Kristin [Department of Electrical Engineering, KU Leuven, B-3000 Leuven (Belgium); IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Lin, Han-Chung; Ivanov, Tsvetan; Collaert, Nadine; Thean, Aaron [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Dou, Chunmeng [Frontier Research Center, Tokyo Institute of Technology, Yokohama 226-8502 (Japan); Xie, Qi; Maes, Jan [ASM International, B-3001 Leuven (Belgium); Tang, Fu; Givens, Michael [ASM International, Phoenix, Arizona 85034-7200 (United States); Raskin, Jean-Pierre [Institute of Information and Communication Technologies, Electronics and Applied Mathematics, Universiteé Catholique de Louvain, B-1348 Louvain-la-Neuve (Belgium)

2015-08-03

This paper presents a detailed investigation of the temperature dependence of frequency dispersion observed in capacitance-voltage (C-V) measurements of III-V metal-oxide-semiconductor (MOS) devices. The dispersion in the accumulation region of the capacitance data is found to change from 4%–9% (per decade frequency) to ∼0% when the temperature is reduced from 300 K to 4 K in a wide range of MOS capacitors with different gate dielectrics and III-V substrates. We show that such significant temperature dependence of C-V frequency dispersion cannot be due to the temperature dependence of channel electrostatics, i.e., carrier density and surface potential. We also show that the temperature dependence of frequency dispersion, and hence, the capture/emission process of border traps can be modeled by a combination of tunneling and a “temperature-activated” process described by a non-radiative multi-phonon model, instead of a widely believed single-step elastic tunneling process.

Metal binding proteins, recombinant host cells and methods

Science.gov (United States)

Summers, Anne O.; Caguiat, Jonathan J.

2004-06-15

The present disclosure provides artificial heavy metal binding proteins termed chelons by the inventors. These chelons bind cadmium and/or mercuric ions with relatively high affinity. Also disclosed are coding sequences, recombinant DNA molecules and recombinant host cells comprising those recombinant DNA molecules for expression of the chelon proteins. In the recombinant host cells or transgenic plants, the chelons can be used to bind heavy metals taken up from contaminated soil, groundwater or irrigation water and to concentrate and sequester those ions. Recombinant enteric bacteria can be used within the gastrointestinal tracts of animals or humans exposed to toxic metal ions such as mercury and/or cadmium, where the chelon recombinantly expressed in chosen in accordance with the ion to be rededicated. Alternatively, the chelons can be immobilized to solid supports to bind and concentrate heavy metals from a contaminated aqueous medium including biological fluids.

Enzymatic production of single-molecule FISH and RNA capture probes.

Science.gov (United States)

Gaspar, Imre; Wippich, Frank; Ephrussi, Anne

2017-10-01

Arrays of singly labeled short oligonucleotides that hybridize to a specific target revolutionized RNA biology, enabling quantitative, single-molecule microscopy analysis and high-efficiency RNA/RNP capture. Here, we describe a simple and efficient method that allows flexible functionalization of inexpensive DNA oligonucleotides by different fluorescent dyes or biotin using terminal deoxynucleotidyl transferase and custom-made functional group conjugated dideoxy-UTP. We show that (i) all steps of the oligonucleotide labeling-including conjugation, enzymatic synthesis, and product purification-can be performed in a standard biology laboratory, (ii) the process yields >90%, often >95% labeled product with minimal carryover of impurities, and (iii) the oligonucleotides can be labeled with different dyes or biotin, allowing single-molecule FISH, RNA affinity purification, and Northern blot analysis to be performed. © 2017 Gaspar et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Composting-derived organic coating on biochar enhances its affinity to nitrate

Science.gov (United States)

Hagemann, Nikolas; Joseph, Stephen; Conte, Pellegrino; Albu, Mihaela; Obst, Martin; Borch, Thomas; Orsetti, Silvia; Subdiaga, Edisson; Behrens, Sebastian; Kappler, Andreas

2017-04-01

Biochar is defined charcoal that is produced by the thermal treatment of biomass in the (partial) absence of oxygen (pyrolysis) for non-oxidative applications, especially in agriculture. Due to its high surface area and porous structure, it is suggested as a beneficial soil amendment to increase crop yields and to tailor biogeochemical cycles in agro-ecosystems to reduce both greenhouse gas emissions and nutrient leaching. While early research focused on single applications of large amounts of biochar (>10 t ha-1), economic and ecological boundaries as well as practical considerations and recent findings shifted the focus towards low-dose (˜1 t ha-1) and potentially repeated applications of nutrient-enriched biochars, i.e. biochar-based fertilizers in the root-zone. Thus, biochar must be "loaded" with nutrients prior to its use as a root-zone amendment. Co-composting is suggested as a superior method, as co-composted biochar was shown to promote plant growth and showed the desired slow release of nutrients such as nitrate ("nitrate capture", Kammann et al., 2015 SR5:11080). However, the underlying mechanisms are not understood and nitrate capture has been quantified only for isolated biochars but not for e.g. biochar-amended composts without prior separation of the biochar. In the present study, we used repeated extractions with 2 M KCl and found that up to 30% of the nitrate present in a biochar-amended compost is captured in biochar, although biochar was amended to the initial composting feedstock (manure) only at 4% (w/w). Additionally, we quantified nitrate capture by pristine biochar after soaking the biochar in NH4NO3 solution in the absence of any additional organic carbon and nitrate capture of separated co-composted biochar. Assuming pseudo-first order kinetics for biochar nitrate release, we found an increase of biochar's affinity to nitrate after co-composting. Spectro-microscopical investigations (scanning transmission electron microscopy with electron

Post-combustion carbon capture - solid sorbents and membranes

Energy Technology Data Exchange (ETDEWEB)

Davidson, R.M.

2009-01-15

This report follows on from that on solvent scrubbing for post-combustion carbon capture from coal-fired power plants by considering the use of solid sorbents and membranes instead of solvents. First, mesoporous and microporous adsorbents are discussed: carbon-based adsorbents, zeolites, hydrotalcites and porous crystals. Attempts have been made to improve the performance of the porous adsorbent by functionalising them with nitrogen groups and specifically, amine groups to react with CO{sub 2} and thus enhance the physical adsorption properties. Dry, regenerable solid sorbents have attracted a good deal of research. Most of the work has been on the carbonation/calcination cycle of natural limestone but there have also been studies of other calcium-based sorbents and alkali metal-based sorbents. Membranes have also been studied as potential post-combustion capture devices. Finally, techno-economic studies predicting the economic performance of solid sorbents and membranes are discussed. 340 refs., 21 figs., 8 tabs.

Characterization of a metal resistant Pseudomonas sp. isolated from uranium mine for its potential in heavy metal (Ni2+, Co2+, Cu2+, and Cd2+) sequestration.

Science.gov (United States)

Choudhary, Sangeeta; Sar, Pinaki

2009-05-01

Heavy metal sequestration by a multimetal resistant Pseudomonas strain isolated from a uranium mine was characterized for its potential application in metal bioremediation. 16S rRNA gene analysis revealed phylogenetic relatedness of this isolate to Pseudomonas fluorescens. Metal uptake by this bacterium was monophasic, fast saturating, concentration and pH dependent with maximum loading of 1048 nmol Ni(2+) followed by 845 nmol Co(2+), 828 nmol Cu(2+) and 700 nmol Cd(2+)mg(-1) dry wt. Preferential metal deposition in cell envelope was confirmed by TEM and cell fractionation. FTIR spectroscopy and EDX analysis revealed a major role of carboxyl and phosphoryl groups along with a possible ion exchange mechanism in cation binding. Binary system demonstrated selective metal binding affinity in the order of Cu(2+)>Ni(2+)>Co(2+)>Cd(2+). A comparison with similar metal uptake reports considering live bacteria strongly indicated the superiority of this strain in metal sequestration, which could be useful for developing efficient metal removal system.

On Affine Fusion and the Phase Model

Directory of Open Access Journals (Sweden)

Mark A. Walton

2012-11-01

Full Text Available A brief review is given of the integrable realization of affine fusion discovered recently by Korff and Stroppel. They showed that the affine fusion of the su(n Wess-Zumino-Novikov-Witten (WZNW conformal field theories appears in a simple integrable system known as the phase model. The Yang-Baxter equation leads to the construction of commuting operators as Schur polynomials, with noncommuting hopping operators as arguments. The algebraic Bethe ansatz diagonalizes them, revealing a connection to the modular S matrix and fusion of the su(n WZNW model. The noncommutative Schur polynomials play roles similar to those of the primary field operators in the corresponding WZNW model. In particular, their 3-point functions are the su(n fusion multiplicities. We show here how the new phase model realization of affine fusion makes obvious the existence of threshold levels, and how it accommodates higher-genus fusion.

Capillary electrophoresis-based assessment of nanobody affinity and purity

NARCIS (Netherlands)

Haselberg, Rob; Oliveira, Sabrina; van der Meel, Roy; Somsen, Govert W; de Jong, Gerhardus J

2014-01-01

Drug purity and affinity are essential attributes during development and production of therapeutic proteins. In this work, capillary electrophoresis (CE) was used to determine both the affinity and composition of the biotechnologically produced "nanobody" EGa1, the binding fragment of a

Specificity and affinity quantification of protein-protein interactions.

Science.gov (United States)

Yan, Zhiqiang; Guo, Liyong; Hu, Liang; Wang, Jin

2013-05-01

Most biological processes are mediated by the protein-protein interactions. Determination of the protein-protein structures and insight into their interactions are vital to understand the mechanisms of protein functions. Currently, compared with the isolated protein structures, only a small fraction of protein-protein structures are experimentally solved. Therefore, the computational docking methods play an increasing role in predicting the structures and interactions of protein-protein complexes. The scoring function of protein-protein interactions is the key responsible for the accuracy of the computational docking. Previous scoring functions were mostly developed by optimizing the binding affinity which determines the stability of the protein-protein complex, but they are often lack of the consideration of specificity which determines the discrimination of native protein-protein complex against competitive ones. We developed a scoring function (named as SPA-PP, specificity and affinity of the protein-protein interactions) by incorporating both the specificity and affinity into the optimization strategy. The testing results and comparisons with other scoring functions show that SPA-PP performs remarkably on both predictions of binding pose and binding affinity. Thus, SPA-PP is a promising quantification of protein-protein interactions, which can be implemented into the protein docking tools and applied for the predictions of protein-protein structure and affinity. The algorithm is implemented in C language, and the code can be downloaded from http://dl.dropbox.com/u/1865642/Optimization.cpp.

Customizable Biopolymers for Heavy Metal Remediation

International Nuclear Information System (INIS)

Kostal, Jan; Prabhukumar, Giridhar; Lao, U. Loi; Chen Alin; Matsumoto, Mark; Mulchandani, Ashok; Chen, Wilfred

2005-01-01

Nanoscale materials have been gaining increasing interest in the area of environmental remediation because of their unique physical, chemical and biological properties. One emerging area of research has been the development of novel materials with increased affinity, capacity, and selectivity for heavy metals because conventional technologies are often inadequate to reduce concentrations in wastewater to acceptable regulatory standards. Genetic and protein engineering have emerged as the latest tools for the construction of nanoscale materials that can be controlled precisely at the molecular level. With the advent of recombinant DNA techniques, it is now possible to create 'artificial' protein polymers with fundamentally new molecular organization. The most significant feature of these nanoscale biopolymers is that they are specifically pre-programmed within a synthetic gene template and can be controlled precisely in terms of sizes, compositions and functions at the molecular level. In this review, the use of specifically designed protein-based nano-biomaterials with both metal-binding and tunable properties for heavy metal removal is summarized. Several different strategies for the selective removal of heavy metals such as cadmium and mercury are highlighted

Exploring Girls' Science Affinities Through an Informal Science Education Program

Science.gov (United States)

Todd, Brandy; Zvoch, Keith

2017-10-01

This study examines science interests, efficacy, attitudes, and identity—referred to as affinities, in the context of an informal science outreach program for girls. A mixed methods design was used to explore girls' science affinities before, during, and after participation in a cohort-based summer science camp. Multivariate analysis of survey data revealed that girls' science affinities varied as a function of the joint relationship between family background and number of years in the program, with girls from more affluent families predicted to increase affinities over time and girls from lower income families to experience initial gains in affinities that diminish over time. Qualitative examination of girls' perspectives on gender and science efficacy, attitudes toward science, and elements of science identities revealed a complex interplay of gendered stereotypes of science and girls' personal desires to prove themselves knowledgeable and competent scientists. Implications for the best practice in fostering science engagement and identities in middle school-aged girls are discussed.

CO2 Capture by Carbon Aerogel–Potassium Carbonate Nanocomposites

Directory of Open Access Journals (Sweden)

Guang Yang

2016-01-01

Full Text Available Recently, various composites for reducing CO2 emissions have been extensively studied. Because of their high sorption capacity and low cost, alkali metal carbonates are recognized as a potential candidate to capture CO2 from flue gas under moist conditions. However, undesirable effects and characteristics such as high regeneration temperatures or the formation of byproducts lead to high energy costs associated with the desorption process and impede the application of these materials. In this study, we focused on the regeneration temperature of carbon aerogel–potassium carbonate (CA–KC nanocomposites, where KC nanocrystals were formed in the mesopores of the CAs. We observed that the nanopore size of the original CA plays an important role in decreasing the regeneration temperature and in enhancing the CO2 capture capacity. In particular, 7CA–KC, which was prepared from a CA with 7 nm pores, exhibited excellent performance, reducing the desorption temperature to 380 K and exhibiting a high CO2 capture capacity of 13.0 mmol/g-K2CO3, which is higher than the theoretical value for K2CO3 under moist conditions.

The Metal Cation Chelating Capacity of Astaxanthin. Does This Have Any Influence on Antiradical Activity?

Directory of Open Access Journals (Sweden)

Ana Martínez

2012-01-01

Full Text Available In this Density Functional Theory study, it became apparent that astaxanthin (ASTA may form metal ion complexes with metal cations such as Ca+2, Cu+2, Pb+2, Zn+2, Cd+2 and Hg+2. The presence of metal cations induces changes in the maximum absorption bands which are red shifted in all cases. Therefore, in the case of compounds where metal ions are interacting with ASTA, they are redder in color. Moreover, the antiradical capacity of some ASTA-metal cationic complexes was studied by assessing their vertical ionization energy and vertical electron affinity, reaching the conclusion that metal complexes are slightly better electron donors and better electron acceptors than ASTA.

Heavy metal ion adsorption onto polypyrrole-impregnated porous carbon.

Science.gov (United States)

Choi, Moonjung; Jang, Jyongsik

2008-09-01

Polypyrrole-impregnated porous carbon was readily synthesized using vapor infiltration polymerization of pyrrole monomers. The results show that the functionalized polymer layer was successfully coated onto the pore surface of carbon without collapse of mesoporous structure. The modified porous carbon exhibited an improved complexation affinity for heavy metal ions such as mercury, lead, and silver ions due to the amine group of polypyrrole. The introduced polypyrrole layer could provide the surface modification to be applied for heavy metal ion adsorbents. Especially, polymer-impregnated porous carbon has an enhanced heavy metal ion uptake, which is 20 times higher than that of adsorbents with amine functional groups. Furthermore, the relationship between the coated polymer amount and surface area was also investigated in regard to adsorption capacity.

Affine pairings on ARM

NARCIS (Netherlands)

Acar, T.; Lauter, K.; Naehrig, M.; Shumow, D.; Abdalla, M.; Lange, T.

2013-01-01

We report on relative performance numbers for affine and projective pairings on a dual-core Cortex A9 ARM processor. Using a fast inversion in the base field and doing inversion in extension fields by using the norm map to reduce to inversions in smaller fields, we find a very low ratio of

Copper tolerance mediated by polyphosphate degradation and low-affinity inorganic phosphate transport system in Escherichia coli.

Science.gov (United States)

Grillo-Puertas, Mariana; Schurig-Briccio, Lici Ariane; Rodríguez-Montelongo, Luisa; Rintoul, María Regina; Rapisarda, Viviana Andrea

2014-03-19

Metal tolerance in bacteria has been related to polyP in a model in which heavy metals stimulate the polymer hydrolysis, forming metal-phosphate complexes that are exported. As previously described in our laboratory, Escherichia coli cells grown in media containing a phosphate concentration >37 mM maintained an unusually high polyphosphate (polyP) level in stationary phase. The aim of the present work was to evaluate the influence of polyP levels as the involvement of low-affinity inorganic phosphate transport (Pit) system in E. coli copper tolerance. PolyP levels were modulated by the media phosphate concentration and/or using mutants in polyP metabolism. Stationary phase wild-type cells grown in high phosphate medium were significantly more tolerant to copper than those grown in sufficient phosphate medium. Copper addition to tolerant cells induced polyP degradation by PPX (an exopolyphosphatase), phosphate efflux and membrane polarization. ppk-ppx- (unable to synthesize/degrade polyP), ppx- (unable to degrade polyP) and Pit system mutants were highly sensitive to metal even in high phosphate media. In exponential phase, CopA and polyP-Pit system would act simultaneously to detoxify the metal or one could be sufficient to safeguard the absence of the other. Our results support a mechanism for copper detoxification in exponential and stationary phases of E. coli, involving Pit system and degradation of polyP. Data reflect the importance of the environmental phosphate concentration in the regulation of the microbial physiological state.

Made-to-order metal-organic frameworks for trace carbon dioxide removal and air capture

KAUST Repository

Shekhah, Osama; Belmabkhout, Youssef; Chen, Zhijie; Guillerm, Vincent; Cairns, Amy; Adil, Karim; Eddaoudi, Mohamed

2014-01-01

Direct air capture is regarded as a plausible alternate approach that, if economically practical, can mitigate the increasing carbon dioxide emissions associated with two of the main carbon polluting sources, namely stationary power plants

Affine planes, ternary rings, and examples of non-Desarguesian planes

OpenAIRE

Ivanov, Nikolai V.

2016-01-01

The paper is devoted to a detailed self-contained exposition of a part of the theory of affine planes leading to a construction of affine (or, equivalently, projective) planes not satisfying the Desarques axiom. It is intended to complement the introductory expositions of the theory of affine and projective planes. A novelty of our exposition is a new notation for the ternary operation in a ternary ring, much more suggestive than the standard one.

Fermionic construction of vertex operators for twisted affine algebras

International Nuclear Information System (INIS)

Frappat, L.; Sorba, P.; Sciarrino, A.

1988-03-01

We construct vertex operator representations of the twisted affine algebras in terms of fermionic (or parafermionic in some cases) elementary fields. The folding method applied to the extended Dynkin diagrams of the affine algebras allows us to determine explicitly these fermionic fields as vertex operators

Excited state electron affinity calculations for aluminum

Science.gov (United States)

Hussein, Adnan Yousif

2017-08-01

Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

k-Schur functions and affine Schubert calculus

CERN Document Server

Lam, Thomas; Morse, Jennifer; Schilling, Anne; Shimozono, Mark; Zabrocki, Mike

2014-01-01

This book gives an introduction to the very active field of combinatorics of affine Schubert calculus, explains the current state of the art, and states the current open problems. Affine Schubert calculus lies at the crossroads of combinatorics, geometry, and representation theory. Its modern development is motivated by two seemingly unrelated directions. One is the introduction of k-Schur functions in the study of Macdonald polynomial positivity, a mostly combinatorial branch of symmetric function theory. The other direction is the study of the Schubert bases of the (co)homology of the affine Grassmannian, an algebro-topological formulation of a problem in enumerative geometry. This is the first introductory text on this subject. It contains many examples in Sage, a free open source general purpose mathematical software system, to entice the reader to investigate the open problems. This book is written for advanced undergraduate and graduate students, as well as researchers, who want to become familiar with ...

Supramolecular Affinity Chromatography for Methylation-Targeted Proteomics.

Science.gov (United States)

Garnett, Graham A E; Starke, Melissa J; Shaurya, Alok; Li, Janessa; Hof, Fraser

2016-04-05

Proteome-wide studies of post-translationally methylated species using mass spectrometry are complicated by high sample diversity, competition for ionization among peptides, and mass redundancies. Antibody-based enrichment has powered methylation proteomics until now, but the reliability, pan-specificity, polyclonal nature, and stability of the available pan-specific antibodies are problematic and do not provide a standard, reliable platform for investigators. We have invented an anionic supramolecular host that can form host-guest complexes selectively with methyllysine-containing peptides and used it to create a methylysine-affinity column. The column resolves peptides on the basis of methylation-a feat impossible with a comparable commercial cation-exchange column. A proteolyzed nuclear extract was separated on the methyl-affinity column prior to standard proteomics analysis. This experiment demonstrates that such chemical methyl-affinity columns are capable of enriching and improving the analysis of methyllysine residues from complex protein mixtures. We discuss the importance of this advance in the context of biomolecule-driven enrichment methods.

Near-Ultraviolet Observations of CS 29497-030: New Constraints on Neutron-Capture Nucleosynthesis Processes

Science.gov (United States)

Ivans, Inese I.; Sneden, Christopher; Gallino, Roberto; Cowan, John J.; Preston, George W.

2005-07-01

Employing spectra obtained with the new Keck I HIRES near-UV-sensitive detector, we have performed a comprehensive chemical composition analysis of the binary blue metal-poor star CS 29497-030. Abundances for 29 elements and upper limits for an additional seven have been derived, concentrating on elements largely produced by means of neutron-capture nucleosynthesis. Included in our analysis are the two elements that define the termination point of the slow neutron-capture process, lead and bismuth. We determine an extremely high value of [Pb/Fe]=+3.65+/-0.07 (σ=0.13) from three features, supporting the single-feature result obtained in previous studies. We detect Bi for the first time in a metal-poor star. Our derived Bi/Pb ratio is in accord with those predicted from the most recent FRANEC calculations of the slow neutron-capture process in low-mass asymptotic giant branch (AGB) stars. We find that the neutron-capture elemental abundances of CS 29497-030 are best explained by an AGB model that also includes very significant amounts of pre-enrichment of rapid neutron-capture process material in the protostellar cloud out of which the CS 29497-030 binary system formed. Mass transfer is consistent with the observed [Nb/Zr]~0. Thus, CS 29497-030 is both an r+s and ``extrinsic AGB'' star. Furthermore, we find that the mass of the AGB model can be further constrained by the abundance of the light odd-element Na. The data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California, and NASA. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation.

CO 2 Capture from Dilute Gases as a Component of Modern Global Carbon Management

KAUST Repository

Jones, Christopher W.

2011-01-01

The growing atmospheric CO2 concentration and its impact on climate have motivated widespread research and development aimed at slowing or stemming anthropogenic carbon emissions. Technologies for carbon capture and sequestration (CCS) employing mass separating agents that extract and purify CO2 from flue gas emanating from large point sources such as fossil fuel-fired electricity-generating power plants are under development. Recent advances in solvents, adsorbents, and membranes for postcombust- ion CO 2 capture are described here. Specifically, room-temperature ionic liquids, supported amine materials, mixed matrix and facilitated transport membranes, and metal-organic framework materials are highlighted. In addition, the concept of extracting CO2 directly from ambient air (air capture) as a means of reducing the global atmospheric CO2 concentration is reviewed. For both conventional CCS from large point sources and air capture, critical research needs are identified and discussed. © Copyright 2011 by Annual Reviews. All rights reserved.

CO 2 Capture from Dilute Gases as a Component of Modern Global Carbon Management

KAUST Repository

Jones, Christopher W.

2011-07-15

The growing atmospheric CO2 concentration and its impact on climate have motivated widespread research and development aimed at slowing or stemming anthropogenic carbon emissions. Technologies for carbon capture and sequestration (CCS) employing mass separating agents that extract and purify CO2 from flue gas emanating from large point sources such as fossil fuel-fired electricity-generating power plants are under development. Recent advances in solvents, adsorbents, and membranes for postcombust- ion CO 2 capture are described here. Specifically, room-temperature ionic liquids, supported amine materials, mixed matrix and facilitated transport membranes, and metal-organic framework materials are highlighted. In addition, the concept of extracting CO2 directly from ambient air (air capture) as a means of reducing the global atmospheric CO2 concentration is reviewed. For both conventional CCS from large point sources and air capture, critical research needs are identified and discussed. © Copyright 2011 by Annual Reviews. All rights reserved.

Affine-projective field laws

International Nuclear Information System (INIS)

Murphy, G.L.

1975-01-01

The general topic of geometric unified field theories is discussed in the first section. Some reasons are given for pursuing such theories, and some criticisms are considered. The second section develops the fundamental equations of a purely affine theory which is invariant under projective transformations of the affine connection. This theory is a generalization of that of Schrodinger. Possible identifications for the space-time metric are considered in Sec. III. Sections IV and V deal with the limits of pure gravitation and electrodynamics. In the symmetric limit, Einstein's vacuum equations with cosmological term are recovered. The theory also contains a generalized electrodynamic set of equations which is very similar to the Born-Infeld set. In the weak-field approximation, a finite mass must be attributed to the photon. The problem of motion for charges is discussed here, and it is argued that criticisms of unified field theories because of a supposed inability to produce the Lorentz force law are probably not justified. Three more speculative sections deal with possible explanations of nuclear forces, the spin-torsion relation, and particle structure

PRINCIPLES OF AFFINITY-BASED BIOSENSORS

Science.gov (United States)

Despite the amount of resources that have been invested by national and international academic, government, and commercial sectors to develop affinity-based biosensor products, little obvious success has been realized through commercialization of these devices for specific applic...

Polynomial Primal-Dual Cone Affine Scaling for Semidefinite Programming

NARCIS (Netherlands)

A.B. Berkelaar (Arjan); J.F. Sturm; S. Zhang (Shuzhong)

1996-01-01

textabstractIn this paper we generalize the primal--dual cone affine scaling algorithm of Sturm and Zhang to semidefinite programming. We show in this paper that the underlying ideas of the cone affine scaling algorithm can be naturely applied to semidefinite programming, resulting in a new

Control and estimation of piecewise affine systems

CERN Document Server

Xu, Jun

2014-01-01

As a powerful tool to study nonlinear systems and hybrid systems, piecewise affine (PWA) systems have been widely applied to mechanical systems. Control and Estimation of Piecewise Affine Systems presents several research findings relating to the control and estimation of PWA systems in one unified view. Chapters in this title discuss stability results of PWA systems, using piecewise quadratic Lyapunov functions and piecewise homogeneous polynomial Lyapunov functions. Explicit necessary and sufficient conditions for the controllability and reachability of a class of PWA systems are

Sequential extraction of heavy metals in river sediments of an abandoned pyrite mining area: pollution detection and affinity series

International Nuclear Information System (INIS)

Pagnanelli, F.; Moscardini, E.; Giuliano, V.; Toro, L.

2004-01-01

In this paper heavy metal pollution at an abandoned Italian pyrite mine has been investigated by comparing total concentrations and speciation of heavy metals (Fe, Cu, Mn, Zn, Pb and As) in a red mud sample and a river sediment. Acid digestions show that all the investigated heavy metals present larger concentrations in the sediment than in the tailing. A modified Tessier's procedure has been used to discriminate heavy metal bound to organic fraction from those originally present in the mineral sulphide matrix and to detect a possible trend of metal mobilisation from red mud to river sediment. Sequential extractions on bulk and size fractionated samples denote that sediment samples present larger percent concentrations of the investigated heavy metals in the first extractive steps (I-IV) especially in lower dimension size fractionated samples suggesting that heavy metals in the sediment are significantly bound by superficial adsorption mechanisms. - Capsule: A modified Tessier's procedure, discriminating organic and sulphide bound metals, was used to detect pollutant mobilisation from red mud to river sediment in an abandoned pyrite mine

Cell complexes of transition metals in biochemistry and medicine

International Nuclear Information System (INIS)

Voloshin, Ya.Z.; Varzatskij, O.A.; Bubnov, Yu.N.

2007-01-01

Basic directions and prospects of use of cell complexes of transition metals in medicine and biochemistry are considered: incapsulation of radioactive metal ions for radiotherapy and diagnostics; preparation of contrast compounds for magnetic resonance tomography, antidotes and pharmaceutical preparation of prolonged effect, preparations for boron-neutron-capture therapy of neoplasms, antioxidants; membrane transport of metal ions; study of interaction of cell metal complexes with nucleic acids; possibility of use of self-assembly of cell complexes for imitation of ligases and use of clathrochelates as linkers; design of inhibitors of viruses for AIDS therapy [ru

Advanced Gasification Mercury/Trace Metal Control with Monolith Traps

Energy Technology Data Exchange (ETDEWEB)

Musich, Mark; Swanson, Michael; Dunham, Grant; Stanislowski, Joshua

2010-10-05

Two Corning monoliths and a non-carbon-based material have been identified as potential additives for mercury capture in syngas at temperatures above 400°F and pressure of 600 psig. A new Corning monolith formulation, GR-F1-2189, described as an active sample appeared to be the best monolith tested to date. The Corning SR Liquid monolith concept continues to be a strong candidate for mercury capture. Both monolith types allowed mercury reduction to below 5-μg/m{sup 3} (~5 ppb), a current U.S. Department of Energy (DOE) goal for trace metal control. Preparation methods for formulating the SR Liquid monolith impacted the ability of the monolith to capture mercury. The Energy & Environmental Research Center (EERC)-prepared Noncarbon Sorbents 1 and 2 appeared to offer potential for sustained and significant reduction of mercury concentration in the simulated fuel gas. The Noncarbon Sorbent 1 allowed sustained mercury reduction to below 5-μg/m{sup 3} (~5 ppb). The non-carbon-based sorbent appeared to offer the potential for regeneration, that is, desorption of mercury by temperature swing (using nitrogen and steam at temperatures above where adsorption takes place). A Corning cordierite monolith treated with a Group IB metal offered limited potential as a mercury sorbent. However, a Corning carbon-based monolith containing prereduced metallic species similar to those found on the noncarbon sorbents did not exhibit significant or sustained mercury reduction. EERC sorbents prepared with Group IB and IIB selenide appeared to have some promise for mercury capture. Unfortunately, these sorbents also released Se, as was evidenced by the measurement of H2Se in the effluent gas. All sorbents tested with arsine or hydrogen selenide, including Corning monoliths and the Group IB and IIB metal-based materials, showed an ability to capture arsine or hydrogen selenide at 400°F and 600 psig. Based on current testing, the noncarbon metal-based sorbents appear to be the most

ADVANCED GASIFICATION MERCURY/TRACE METAL CONTROL WITH MONOLITH TRAPS

Energy Technology Data Exchange (ETDEWEB)

Mark A. Musich; Michael L. Swanson; Grant E. Dunham; Joshua J. Stanislowski

2010-07-31

Two Corning monoliths and a non-carbon-based material have been identified as potential additives for mercury capture in syngas at temperatures above 400°F and pressure of 600 psig. A new Corning monolith formulation, GR-F1-2189, described as an active sample appeared to be the best monolith tested to date. The Corning SR Liquid monolith concept continues to be a strong candidate for mercury capture. Both monolith types allowed mercury reduction to below 5-μg/m3 (~5 ppb), a current U.S. Department of Energy (DOE) goal for trace metal control. Preparation methods for formulating the SR Liquid monolith impacted the ability of the monolith to capture mercury. The Energy & Environmental Research Center (EERC)-prepared Noncarbon Sorbents 1 and 2 appeared to offer potential for sustained and significant reduction of mercury concentration in the simulated fuel gas. The Noncarbon Sorbent 1 allowed sustained mercury reduction to below 5-μg/m3 (~5 ppb). The non-carbon-based sorbent appeared to offer the potential for regeneration, that is, desorption of mercury by temperature swing (using nitrogen and steam at temperatures above where adsorption takes place). A Corning cordierite monolith treated with a Group IB metal offered limited potential as a mercury sorbent. However, a Corning carbon-based monolith containing prereduced metallic species similar to those found on the noncarbon sorbents did not exhibit significant or sustained mercury reduction. EERC sorbents prepared with Group IB and IIB selenide appeared to have some promise for mercury capture. Unfortunately, these sorbents also released Se, as was evidenced by the measurement of H2Se in the effluent gas. All sorbents tested with arsine or hydrogen selenide, including Corning monoliths and the Group IB and IIB metal-based materials, showed an ability to capture arsine or hydrogen selenide at 400°F and 600 psig. Based on current testing, the noncarbon metal-based sorbents appear to be the most effective arsine

Non-contact adhesion to self-affine surfaces: A theoretical model

Energy Technology Data Exchange (ETDEWEB)

Makeev, Maxim A., E-mail: makeev@umich.edu

2013-11-22

Strength of adhesion between materials is known to be strongly influenced by interface irregularities. In this work, I devise a perturbative approach to describe the effect of self-affine roughness on non-contact adhesive interactions. The hierarchy of the obtained analytical solutions is the following. First, analytical formulae are deduced to describe roughness corrections to the van der Waals interaction energies between a hemi-space adherend, bounded by a self-affine surface, and a point-like adherent. Second, the problem of two hemi-spaces, one of which has a planar surface, and the other is bounded by a self-affine surface, is solved analytically. In the latter case, a numerical analysis is performed to delineate the behavior of the roughness corrections as a function of the parameters, characterizing self-affine fractal surface roughness. The problem of two hemi-spaces, both bounded by self-affine fractal surfaces, is also addressed in this work. The model's predictions are compared with previously reported theoretical results and available experimental data.

Detection-Guided Fast Affine Projection Channel Estimator for Speech Applications

Directory of Open Access Journals (Sweden)

Yan Wu Jennifer

2007-04-01

Full Text Available In various adaptive estimation applications, such as acoustic echo cancellation within teleconferencing systems, the input signal is a highly correlated speech. This, in general, leads to extremely slow convergence of the NLMS adaptive FIR estimator. As a result, for such applications, the affine projection algorithm (APA or the low-complexity version, the fast affine projection (FAP algorithm, is commonly employed instead of the NLMS algorithm. In such applications, the signal propagation channel may have a relatively low-dimensional impulse response structure, that is, the number m of active or significant taps within the (discrete-time modelled channel impulse response is much less than the overall tap length n of the channel impulse response. For such cases, we investigate the inclusion of an active-parameter detection-guided concept within the fast affine projection FIR channel estimator. Simulation results indicate that the proposed detection-guided fast affine projection channel estimator has improved convergence speed and has lead to better steady-state performance than the standard fast affine projection channel estimator, especially in the important case of highly correlated speech input signals.

Ligand intermediates in metal-catalyzed reactions; Annual technical report, August 1, 1992--August 1, 1993

Energy Technology Data Exchange (ETDEWEB)

Gladysz, J.A.

1993-08-10

Achievements are reported for the following 4 areas: {pi}/{sigma} equillibria in aldehyde and ketone complexes; thermodynamic ligand binding affinities ({alpha},{beta} unsaturated organic carbonyl compounds); (a new form of coordinated carbon) an unsupported C{sub 3} chain that spans two different transition metals; and (a new form of coordinated carbon) an C{sub 3} chain that is anchored by a metal on each end and spanned by a third.

Self-affine roughness influence on redox reaction charge admittance

NARCIS (Netherlands)

Palasantzas, G

2005-01-01

In this work we investigate the influence of self-affine electrode roughness on the admittance of redox reactions during facile charge transfer kinetics. The self-affine roughness is characterized by the rms roughness amplitude w, the correlation length xi and the roughness exponent H (0

Affine Toda equations and solutions in the homogeneous grading

Czech Academy of Sciences Publication Activity Database

Zuevsky, Alexander

2018-01-01

Roč. 542, April 1 (2018), s. 149-161 ISSN 0024-3795 Institutional support: RVO:67985840 Keywords : affine Lie gebras * affine Toda modes * solitons Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 0.973, year: 2016 https://www.sciencedirect.com/science/article/pii/S0024379517302100

Binding affinities of anti-acetylcholine receptor autoantibodies in myasthenia gravis

Energy Technology Data Exchange (ETDEWEB)

Bray, J.J.; Drachman, D.B.

1982-01-01

Antibodies directed against acetylcholine (ACh) receptors are present in the sera of nearly 90% of patients with myasthenia gravis (MG), and are involved in the pathogenesis of this autoimmune disease. However, the antibody titers measured by the standard radioimmunoassay correspond poorly with the clinical severity of the disease. To determine whether this disparity could be accounted for by differences in the binding affinities of anti-ACh receptor antibodies in different patients, we have measured the binding affinities of these autoantibodies in 15 sera from MG patients. The affinity constants (K/sub o/), as determined by Scatchard analysis, were all in the range of 10/sup 10/ M/sup -1/, comparable to the highest values reported in immunized animals. The affinity constants were truly representative of the population of autoantibodies detected by the radioimmunoassay, as shown by the remarkable linearity of the Scatchard plots (r/sup 2/>0.90) and the close correlation between the antibody titers determined by extrapolation of the Scatchard plots and by saturation analysis (r = 0.99; p < 0.001). There was only a 6-fold variation in affinity constants measured in this series of patients despite widely differing antibody titers and severity of the disease. Factors other than the titer and affinity of anti-ACh receptor antibodies may correlate better with the clinical manifestations of MG.

Rapid discovery of peptide capture candidates with demonstrated specificity for structurally similar toxins

Science.gov (United States)

Sarkes, Deborah A.; Hurley, Margaret M.; Coppock, Matthew B.; Farrell, Mikella E.; Pellegrino, Paul M.; Stratis-Cullum, Dimitra N.

2016-05-01

Peptides have emerged as viable alternatives to antibodies for molecular-based sensing due to their similarity in recognition ability despite their relative structural simplicity. Various methods for peptide capture reagent discovery exist, including phage display, yeast display, and bacterial display. One of the primary advantages of peptide discovery by bacterial display technology is the speed to candidate peptide capture agent, due to both rapid growth of bacteria and direct utilization of the sorted cells displaying each individual peptide for the subsequent round of biopanning. We have previously isolated peptide affinity reagents towards protective antigen of Bacillus anthracis using a commercially available automated magnetic sorting platform with improved enrichment as compared to manual magnetic sorting. In this work, we focus on adapting our automated biopanning method to a more challenging sort, to demonstrate the specificity possible with peptide capture agents. This was achieved using non-toxic, recombinant variants of ricin and abrin, RiVax and abrax, respectively, which are structurally similar Type II ribosomal inactivating proteins with significant sequence homology. After only two rounds of biopanning, enrichment of peptide capture candidates binding abrax but not RiVax was achieved as demonstrated by Fluorescence Activated Cell Sorting (FACS) studies. Further sorting optimization included negative sorting against RiVax, proper selection of autoMACS programs for specific sorting rounds, and using freshly made buffer and freshly thawed protein target for each round of biopanning for continued enrichment over all four rounds. Most of the resulting candidates from biopanning for abrax binding peptides were able to bind abrax but not RiVax, demonstrating that short peptide sequences can be highly specific even at this early discovery stage.

[Relation between location of elements in periodic table and affinity for the malignant tumor (author's transl)].

Science.gov (United States)

Ando, A; Hisada, K; Ando, I

1977-10-01

Affinity of many inorganic compounds for the malignant tumor was examined, using the rats which were subcutaneously transplanted with Yoshida sarcoma. And the relations between the uptake rate into the malignant tumor and in vitro binding power to the protein were investigated in these compounds. In these experiments, the bipositive ions and anions had not affinity for the tumor tissue with a few exceptions. On the other hand, Hg, Au and Bi, which have strong binding power to the protein, showed high uptake rate into the malignant tumor. As Hg++, Au+ and Bi+++ are soft acids according to classification of Lewis acids, it was thought that these elements would bind strongly to soft base (R-SH, R-S-) present in the tumor tissue. In many hard acids (according to classification of Lewis acids), the uptake rate into the tumor was shown as a function of ionic potentials (valency/ionic radii) of the metal ions. It is presumed that the chemical bond of these hard acids in the tumor tissue is ionic bond to hard base (R-COO-, R-PO3(2-), R-SO3-, R-NH2).

An improved affine projection algorithm for active noise cancellation

Science.gov (United States)

Zhang, Congyan; Wang, Mingjiang; Han, Yufei; Sun, Yunzhuo

2017-08-01

Affine projection algorithm is a signal reuse algorithm, and it has a good convergence rate compared to other traditional adaptive filtering algorithm. There are two factors that affect the performance of the algorithm, which are step factor and the projection length. In the paper, we propose a new variable step size affine projection algorithm (VSS-APA). It dynamically changes the step size according to certain rules, so that it can get smaller steady-state error and faster convergence speed. Simulation results can prove that its performance is superior to the traditional affine projection algorithm and in the active noise control (ANC) applications, the new algorithm can get very good results.

Satake diagrams of affine Kac-Moody algebras

Energy Technology Data Exchange (ETDEWEB)

Tripathy, L K [S B R Government Womens' College, Berhampur, Orissa 760 001 (India); Pati, K C [Department of Physics, Khallikote College, Berhampur, Orissa 760 001 (India)

2006-02-10

Satake diagrams of affine Kac-Moody algebras (untwisted and twisted) are obtained from their Dynkin diagrams. These diagrams give a classification of restricted root systems associated with these algebras. In the case of simple Lie algebras, these root systems and Satake diagrams correspond to symmetric spaces which have recently found many physical applications in quantum integrable systems, quantum transport problems, random matrix theories etc. We hope these types of root systems may have similar applications in theoretical physics in future and may correspond to symmetric spaces analogue of affine Kac-Moody algebras if they exist.

Effects of Bonding Types and Functional Groups on CO 2 Capture using Novel Multiphase Systems of Liquid-like Nanoparticle Organic Hybrid Materials

KAUST Repository

Lin, Kun-Yi Andrew

2011-08-01

Novel liquid-like nanoparticle organic hybrid materials (NOHMs) which possess unique features including negligible vapor pressure and a high degree of tunability were synthesized and their physical and chemical properties as well as CO 2 capture capacities were investigated. NOHMs can be classified based on the synthesis methods involving different bonding types, the existence of linkers, and the addition of task-specific functional groups including amines for CO 2 capture. As a canopy of polymeric chains was grafted onto the nanoparticle cores, the thermal stability of the resulting NOHMs was improved. In order to isolate the entropy effect during CO 2 capture, NOHMs were first prepared using polymers that do not contain functional groups with strong chemical affinity toward CO 2. However, it was found that even ether groups on the polymeric canopy contributed to CO 2 capture in NOHMs via Lewis acid-base interactions, although this effect was insignificant compared to the effect of task-specific functional groups such as amine. In all cases, a higher partial pressure of CO 2 was more favorable for CO 2 capture, while a higher temperature caused an adverse effect. Multicyclic CO 2 capture tests confirmed superior recyclability of NOHMs and NOHMs also showed a higher selectivity toward CO 2 over N 2O, O 2 and N 2. © 2011 American Chemical Society.

A control on hydrophobic and hydrophilic interactions between HEWL and metal Schiff-base complexes comprising of different metal ions and ligands

Energy Technology Data Exchange (ETDEWEB)

Koley Seth, Banabithi; Ray, Aurkie; Basu, Samita, E-mail: samita.basu@saha.ac.in

2015-05-15

The structural effects of different copper(II) and nickel(II) Schiff base complexes on hen egg white lysozyme (HEWL) have been investigated through steady state and time resolved absorption and fluorescence, and circular dichroism spectroscopy. The Schiff base ligands with N{sub 4} donor atoms show both hydrophobic and hydrophilic interactions, however hydrophilic interaction prevails with ligands having N{sub 2}O{sub 2} donor atoms. Variation of metal ions from Cu{sup 2+} to Ni{sup 2+} with each type of Schiff base ligand increases the probability of hydrophilic over hydrophobic interactions, which supports their significance in regulating the binding affinity between HEWL and metal complexes. On photo-excitation the complexes comprising of Cu{sup 2+} ion instead of Ni{sup 2+} ion and ligands with N{sub 4} donor system rather than N{sub 2}O{sub 2} donor system, increases the probability of intersystem crossing to populate the corresponding triplet state as observed from laser flash photolysis study. The better binding affinity of nickel complexes with different selectivities compared to copper complexes towards HEWL emphasizes the potentiality of less explored nickel complexes in drug–protein interactions. - Highlights: • Ni{sup II} and Cu{sup II} -Schiff base complexes bind hen egg white lysozyme spontaneously. • Both hydrophobic and hydrophilic interactions are effective for N{sub 4} ligands. • For N{sub 2}O{sub 2} ligands the hydrophilic is predominant over hydrophobic interaction. • Binding affinity and selectivity of Ni{sup II}-complexes are better than Cu{sup II}-complexes. • Replacement of Cu{sup 2+} by Ni{sup 2+} in a ligand enhances chance of hydrophilic interaction.

Screening the Effect of Water Vapour on Gas Adsorption Performance: Application to CO2 Capture from Flue Gas in Metal-Organic Frameworks.

Science.gov (United States)

Chanut, Nicolas; Bourrelly, Sandrine; Kuchta, Bogdan; Serre, Christian; Chang, Jong-San; Wright, Paul A; Llewellyn, Philip L

2017-04-10

A simple laboratory-scale protocol that enables the evaluation of the effect of adsorbed water on CO 2 uptake is proposed. 45 metal-organic frameworks (MOFs) were compared against reference zeolites and active carbons. It is possible to classify materials with different trends in CO 2 uptake with varying amounts of pre-adsorbed water, including cases in which an increase in CO 2 uptake is observed for samples with a given amount of pre-adsorbed water. Comparing loss in CO 2 uptake between "wet" and "dry" samples with the Henry constant calculated from the water adsorption isotherm results in a semi-logarithmic trend for the majority of samples allowing predictions to be made. Outliers from this trend may be of particular interest and an explanation for the behaviour for each of the outliers is proposed. This thus leads to propositions for designing or choosing MOFs for CO 2 capture in applications where humidity is present. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optional carbon capture

Energy Technology Data Exchange (ETDEWEB)

Alderson, T.; Scott, S.; Griffiths, J. [Jacobs Engineering, London (United Kingdom)

2007-07-01

In the case of IGCC power plants, carbon capture can be carried out before combustion. The carbon monoxide in the syngas is catalytically shifted to carbon dioxide and then captured in a standard gas absorption system. However, the insertion of a shift converter into an existing IGCC plant with no shift would mean a near total rebuild of the gasification waste heat recovery, gas treatment system and HRSG, with only the gasifier and gas turbine retaining most of their original features. To reduce the extent, cost and time taken for the revamping, the original plant could incorporate the shift, and the plant would then be operated without capture to advantage, and converted to capture mode of operation when commercially appropriate. This paper examines this concept of placing a shift converter into an IGCC plant before capture is required, and operating the same plant first without and then later with CO{sub 2} capture in a European context. The advantages and disadvantages of this 'capture ready' option are discussed. 6 refs., 2 figs., 4 tabs.

ODE/IM correspondence and Bethe ansatz for affine Toda field equations

Directory of Open Access Journals (Sweden)

Katsushi Ito

2015-07-01

Full Text Available We study the linear problem associated with modified affine Toda field equation for the Langlands dual gˆ∨, where gˆ is an untwisted affine Lie algebra. The connection coefficients for the asymptotic solutions of the linear problem are found to correspond to the Q-functions for g-type quantum integrable models. The ψ-system for the solutions associated with the fundamental representations of g leads to Bethe ansatz equations associated with the affine Lie algebra gˆ. We also study the A2r(2 affine Toda field equation in massless limit in detail and find its Bethe ansatz equations as well as T–Q relations.

The relationship between metal toxicity and biotic ligand binding affinities in aquatic and soil organisms: a review.

Science.gov (United States)

Ardestani, Masoud M; van Straalen, Nico M; van Gestel, Cornelis A M

2014-12-01

The biotic ligand model (BLM) is a theoretical, potentially mechanistic approach to assess metal bioavailability in soil and aquatic systems. In a BLM, toxicity is linked to the fraction of biotic ligand occupied, which in turn, depends on the various components of the solution, including activity of the metal. Bioavailability is a key factor in determining toxicity and uptake of metals in organisms. In this study, the present status of BLM development for soil and aquatic organisms is summarized. For all species and all metals, toxicity was correlated with the conditional biotic ligand binding constants. For almost all organisms, values for Ag, Cu, and Cd were higher than those for Zn and Ni. The constants derived for aquatic systems seem to be equally valid for soil organisms, but in the case of soils, bioavailability from the soil solution is greatly influenced by the presence of the soil solid phase. Copyright © 2014 Elsevier Ltd. All rights reserved.

Graphene-Templated Synthesis of Magnetic Metal Organic Framework Nanocomposites for Selective Enrichment of Biomolecules.

Science.gov (United States)

Cheng, Gong; Wang, Zhi-Gang; Denagamage, Sachira; Zheng, Si-Yang

2016-04-27

Successful control of homogeneous and complete coating of graphene or graphene-based composites with well-defined metal organic framework (MOF) layers is a great challenge. Herein, novel magnetic graphene MOF composites were constructed via a simple strategy for self-assembly of well-distributed, dense, and highly porous MOFs on both sides of graphene nanosheets. Graphene functionalized with magnetic nanoparticles and carboxylic groups on both sides was explored as the backbone and template to direct the controllable self-assembly of MOFs. The prepared composite materials have a relatively high specific surface area (345.4 m(2) g(-1)), and their average pore size is measured to be 3.2 nm. Their relatively high saturation magnetization (23.8 emu g(-1)) indicates their strong magnetism at room temperature. Moreover, the multifunctional composite was demonstrated to be a highly effective affinity material in selective extraction and separation of low-concentration biomolecules from biological samples, in virtue of the size-selection property of the unique porous structure and the excellent affinity of the composite materials. Besides providing a solution for the construction of well-defined functional graphene-based MOFs, this work could also contribute to selective extraction of biomolecules, in virtue of the universal affinity between immobilized metal ions and biomolecules.

Mutational analysis of affinity and selectivity of kringle-tetranectin interaction. Grafting novel kringle affinity ontp the trtranectin lectin scaffold

DEFF Research Database (Denmark)

Graversen, Jonas Heilskov; Jacobsen, C; Sigurskjold, B W

2000-01-01

-type lectin-like domain of tetranectin, involving Lys-148, Glu-150, and Asp-165, which mediates calcium-sensitive binding to plasminogen kringle 4. Here, we investigate the effect of conservative substitutions of these and a neighboring amino acid residue. Substitution of Thr-149 in tetranectin...... with a tyrosine residue considerably increases the affinity for plasminogen kringle 4, and, in addition, confers affinity for plasminogen kringle 2. As shown by isothermal titration calorimetry analysis, this new interaction is stronger than the binding of wild-type tetranectin to plasminogen kringle 4...

Integrable deformations of affine Toda theories and duality

International Nuclear Information System (INIS)

Fateev, V.A.

1996-01-01

We introduce and study five series of one-parameter families of two-dimensional integrable quantum field theories. These theories have a Lagrangian description in terms of the massive Thirring model coupled with non-simply laced affine Toda theories. Perturbative calculations, analysis of the factorized scattering theory and the Bethe ansatz technique are used to show that these field theories possess the dual representation available for the perturbative analysis in the strong coupling limit. The dual theory can be formulated as the non-linear sigma model with Witten's Euclidean black hole metric (complex sinh-Gordon theory) coupled with non-simply laced affine Toda theories. Lie algebras associated with these ''dual'' Toda theories belong to the dual series of affine algebras but have a smaller rank. The exact relation between coupling constants in the dual theories is conjectured. (orig.)

Gravitational capture

International Nuclear Information System (INIS)

Bondi, H.

1979-01-01

In spite of the strength of gravitational focres between celestial bodies, gravitational capture is not a simple concept. The principles of conservation of linear momentum and of conservation of angular momentum, always impose severe constraints, while conservation of energy and the vital distinction between dissipative and non-dissipative systems allows one to rule out capture in a wide variety of cases. In complex systems especially those without dissipation, long dwell time is a more significant concept than permanent capture. (author)

2D Affine and Projective Shape Analysis.

Science.gov (United States)

Bryner, Darshan; Klassen, Eric; Huiling Le; Srivastava, Anuj

2014-05-01

Current techniques for shape analysis tend to seek invariance to similarity transformations (rotation, translation, and scale), but certain imaging situations require invariance to larger groups, such as affine or projective groups. Here we present a general Riemannian framework for shape analysis of planar objects where metrics and related quantities are invariant to affine and projective groups. Highlighting two possibilities for representing object boundaries-ordered points (or landmarks) and parameterized curves-we study different combinations of these representations (points and curves) and transformations (affine and projective). Specifically, we provide solutions to three out of four situations and develop algorithms for computing geodesics and intrinsic sample statistics, leading up to Gaussian-type statistical models, and classifying test shapes using such models learned from training data. In the case of parameterized curves, we also achieve the desired goal of invariance to re-parameterizations. The geodesics are constructed by particularizing the path-straightening algorithm to geometries of current manifolds and are used, in turn, to compute shape statistics and Gaussian-type shape models. We demonstrate these ideas using a number of examples from shape and activity recognition.

Local uncontrollability for affine control systems with jumps

Science.gov (United States)

Treanţă, Savin

2017-09-01

This paper investigates affine control systems with jumps for which the ideal If(g1, …, gm) generated by the drift vector field f in the Lie algebra L(f, g1, …, gm) can be imbedded as a kernel of a linear first-order partial differential equation. It will lead us to uncontrollable affine control systems with jumps for which the corresponding reachable sets are included in explicitly described differentiable manifolds.

Capture ready study

Energy Technology Data Exchange (ETDEWEB)

Minchener, A.

2007-07-15

There are a large number of ways in which the capture of carbon as carbon dioxide (CO{sub 2}) can be integrated into fossil fuel power stations, most being applicable for both gas and coal feedstocks. To add to the choice of technology is the question of whether an existing plant should be retrofitted for capture, or whether it is more attractive to build totally new. This miscellany of choices adds considerably to the commercial risk of investing in a large power station. An intermediate stage between the non-capture and full capture state would be advantageous in helping to determine the best way forward and hence reduce those risks. In recent years the term 'carbon capture ready' or 'capture ready' has been coined to describe such an intermediate stage plant and is now widely used. However a detailed and all-encompassing definition of this term has never been published. All fossil fuel consuming plant produce a carbon dioxide gas byproduct. There is a possibility of scrubbing it with an appropriate CO{sub 2} solvent. Hence it could be said that all fossil fuel plant is in a condition for removal of its CO{sub 2} effluent and therefore already in a 'capture ready' state. Evidently, the practical reality of solvent scrubbing could cost more than the rewards offered by such as the ETS (European Trading Scheme). In which case, it can be said that although the possibility exists of capturing CO{sub 2}, it is not a commercially viable option and therefore the plant could not be described as ready for CO{sub 2} capture. The boundary between a capture ready and a non-capture ready condition using this definition cannot be determined in an objective and therefore universally acceptable way and criteria must be found which are less onerous and less potentially contentious to assess. 16 refs., 2 annexes.

An {Mathematical expression} iteration bound primal-dual cone affine scaling algorithm for linear programmingiteration bound primal-dual cone affine scaling algorithm for linear programming

NARCIS (Netherlands)

J.F. Sturm; J. Zhang (Shuzhong)

1996-01-01

textabstractIn this paper we introduce a primal-dual affine scaling method. The method uses a search-direction obtained by minimizing the duality gap over a linearly transformed conic section. This direction neither coincides with known primal-dual affine scaling directions (Jansen et al., 1993;

The topological entropy of iterated piecewise affine maps is uncomputable

Directory of Open Access Journals (Sweden)

Pascal Koiran

2001-12-01

Full Text Available We show that it is impossible to compute (or even to approximate the topological entropy of a continuous piecewise affine function in dimension four. The same result holds for saturated linear functions in unbounded dimension. We ask whether the topological entropy of a piecewise affine function is always a computable real number, and conversely whether every non-negative computable real number can be obtained as the topological entropy of a piecewise affine function. It seems that these two questions are also open for cellular automata.

Low affinity uniporter carrier proteins can increase net substrate uptake rate by reducing efflux

NARCIS (Netherlands)

Bosdriesz, Evert; Wortel, Meike T.; Haanstra, Jurgen R.; Wagner, Marijke J.; De La Torre Cortés, Pilar; Teusink, Bas

2018-01-01

Many organisms have several similar transporters with different affinities for the same substrate. Typically, high-affinity transporters are expressed when substrate is scarce and low-affinity ones when it is abundant. The benefit of using low instead of high-affinity transporters remains unclear,

Low affinity uniporter carrier proteins can increase net substrate uptake rate by reducing efflux

NARCIS (Netherlands)

Bosdriesz, Evert; Wortel, M.T.; Haanstra, Jurgen R.; Wagner, Marijke J.; De La Torre, P.; Teusink, Bas

2018-01-01

Many organisms have several similar transporters with different affinities for the same substrate. Typically, high-affinity transporters are expressed when substrate is scarce and low-affinity ones when it is abundant. The benefit of using low instead of high-affinity transporters remains

Antibody affinity maturation

DEFF Research Database (Denmark)

Skjødt, Mette Louise

Yeast surface display is an effective tool for antibody affinity maturation because yeast can be used as an all-in-one workhorse to assemble, display and screen diversified antibody libraries. By employing the natural ability of yeast Saccharomyces cerevisiae to efficiently recombine multiple DNA...... laboratory conditions. A particular emphasis was put on using molecular techniques in conjunction with microenvironmental measurements (O2, pH, irradiance), a combination that is rarely found but provides a much more detailed understanding of “cause and effect” in complex natural systems...

Post combustion carbon capture - solid sorbents and membranes

Energy Technology Data Exchange (ETDEWEB)

Davidson, R.M. [IEA Clean Coal Centre, London (United Kingdom)

2009-04-15

This report follows on from that on solvent scrubbing for post-combustion carbon capture from coal-fired power plants by considering the use of solid sorbents and membranes instead of solvents. First, mesoporous and microporous adsorbents are discussed: carbon-based adsorbents, zeolites, hydrotalcites and porous crystals. Attempts have been made to improve the performance of the porous adsorbent by functionalising them with nitrogen groups and specifically, amine groups to react with CO{sub 2} and thus enhance the physical adsorption properties. Dry, regenerable solid sorbents have attracted a good deal of research. Most of the work has been on the carbonation/calcination cycle of natural limestone but there have also been studies of other calcium-based sorbents and alkali metal-based sorbents. Membranes have also been studied as potential post-combustion capture devices. Finally, techno-economic studies predicting the economic performance of solid sorbents and membranes are discussed. The report is available from IEA Clean Coal Centre as report no. CCC/144. See Coal Abstracts entry April 2009 00406. 340 refs., 21 figs., 8 tabs.

N-Heterocyclic Carbene Capture by Cytochrome P450 3A4

Science.gov (United States)

Jennings, Gareth K.; Ritchie, Caroline M.; Shock, Lisa S.; Lyons, Charles E.

2016-01-01

Cytochrome P450 3A4 (CYP3A4) is the dominant P450 enzyme involved in human drug metabolism, and its inhibition may result in adverse interactions or, conversely, favorably reduce the systemic elimination rates of poorly bioavailable drugs. Herein we describe a spectroscopic investigation of the interaction of CYP3A4 with N-methylritonavir, an analog of ritonavir, widely used as a pharmacoenhancer. In contrast to ritonavir, the binding affinity of N-methylritonavir for CYP3A4 is pH-dependent. At pH UV-visible spectroscopy binding studies with molecular fragments narrows the source of this pH dependence to its N-methylthiazolium fragment. The C2 proton of this group is acidic, and variable-pH resonance Raman spectroscopy tentatively assigns it a pKa of 7.4. Hence, this fragment of N-methylritonavir is expected to be readily deprotonated under physiologic conditions to yield a thiazol-2-ylidene, which is an N-heterocyclic carbene that has high-affinity for and is presumed to be subsequently captured by the heme iron. This mechanism is supported by time-dependent density functional theory with an active site model that accurately reproduces distinguishing features of the experimental UV-visible spectra of N-methylritonavir bound to CYP3A4. Finally, density functional theory calculations support that this novel interaction is as strong as the tightest-binding azaheterocycles found in P450 inhibitors and could offer new avenues for inhibitor development. PMID:27126611

Affinity biosensors: techniques and protocols

National Research Council Canada - National Science Library

Rogers, Kim R; Mulchandani, Ashok

1998-01-01

..., and government to begin or expand their biosensors research. This volume, Methods in Biotechnology vol. 7: Affinity Biosensors: Techniques and Protocols, describes a variety of classical and emerging transduction technologies that have been interfaced to bioaffinity elements (e.g., antibodies and receptors). Some of the reas...

The affine quantum gravity programme

CERN Document Server

Klauder, J R

2002-01-01

The central principle of affine quantum gravity is securing and maintaining the strict positivity of the matrix left brace g-hat sub a sub b (x)right brace composed of the spatial components of the local metric operator. On spectral grounds, canonical commutation relations are incompatible with this principle, and they must be replaced by noncanonical, affine commutation relations. Due to the partial second-class nature of the quantum gravitational constraints, it is advantageous to use the recently developed projection operator method, which treats all quantum constraints on an equal footing. Using this method, enforcement of regularized versions of the gravitational operator constraints is formulated quite naturally by means of a novel and relatively well-defined functional integral involving only the same set of variables that appears in the usual classical formulation. It is anticipated that skills and insight to study this formulation can be developed by studying special, reduced-variable models that sti...

Affinity resins as new tools for identifying target proteins of ascorbic acid.

Science.gov (United States)

Iwaoka, Yuji; Nishino, Kohei; Ishikawa, Takahiro; Ito, Hideyuki; Sawa, Yoshihiro; Tai, Akihiro

2018-02-12

l-Ascorbic acid (AA) has diverse physiological functions, but little is known about the functional mechanisms of AA. In this study, we synthesized two types of affinity resin on which AA is immobilized in a stable form to identify new AA-targeted proteins, which can provide important clues for elucidating unknown functional mechanisms of AA. To our knowledge, an affinity resin on which AA as a ligand is immobilized has not been prepared, because AA is very unstable and rapidly degraded in an aqueous solution. By using the affinity resins, cytochrome c (cyt c) was identified as an AA-targeted protein, and we showed that oxidized cyt c exhibits specific affinity for AA. These results suggest that two kinds of AA-affinity resin can be powerful tools to identify new target proteins of AA.

Employing immuno-affinity for the analysis of various microbial metabolites of the mycotoxin deoxynivalenol.

Science.gov (United States)

Zhu, Yan; Hassan, Yousef I; Shao, Suqin; Zhou, Ting

2018-06-29

Deoxynivalenol (DON) is a type B trichothecene mycotoxin that is commonly detected in grains infested with Fusarium species. The maximum tolerated levels of DON in the majority of world's countries are restricted to 0.75 mg kg -1 within the human food chain and to less than 1-5 mg kg -1 in animal feed depending on the feed material and/or animal species due to DON's short and long-term adverse effects on human health and animal productivity. The ability to accurately analyze DON and some of its fungal/bacterial metabolites is increasingly gaining a paramount importance in food/feed analysis and research. In this study, we used the immuno-affinity approach to enrich and detect DON and three of its bacterial metabolites, namely 3-epi-DON, 3-keto-DON, and deepoxy-DON (DOM-1). The optimized enrichment step coupled with high performance liquid chromatography can accurately and reproducibly quantify the aforementioned metabolites in feed matrixes (silage extract as an example in this case). It minimizes any background interface and provides a fast and easy-to-operate protocol for the analytical determination of such metabolites. More importantly, the presented data demonstrates the ability of the utilized monoclonal antibody, generated originally to capture DON in Enzyme-Linked Immunosorbent Assays (ELISA), to cross react with three less/non-toxic DON metabolites. This raises the concerns about the genuine need to account for such cross-reactivity when DON contamination is assessed through an immuno-affinity based analyses using the investigated antibody. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

Online identification of continuous bimodal and trimodal piecewise affine systems

NARCIS (Netherlands)

Le, Q.T.; van den Boom, A.J.J.; Baldi, S.; Rantzer, Anders; Bagterp Jørgensen, John; Stoustrup, Jakob

2016-01-01

This paper investigates the identification of continuous piecewise affine systems in state space form with jointly unknown partition and subsystem matrices. The partition of the system is generated by the so-called centers. By representing continuous piecewise affine systems in the max-form and

Valuing Metal-Organic Frameworks for Postcombustion Carbon Capture: A Benchmark Study for Evaluating Physical Adsorbents

KAUST Repository

Adil, Karim; Bhatt, Prashant; Belmabkhout, Youssef; Abtab, Sk Md Towsif; Jiang, Hao; Assen, Ayalew Hussen Assen; Mallick, Arijit; Cadiau, Amandine; Aqil, Jamal; Eddaoudi, Mohamed

2017-01-01

The development of practical solutions for the energy-efficient capture of carbon dioxide is of prime importance and continues to attract intensive research interest. Conceivably, the implementation of adsorption-based processes using different

Radiative electron capture

International Nuclear Information System (INIS)

Biggerstaff, J.A.; Appleton, B.R.; Datz, S.; Moak, C.D.; Neelavathi, V.N.; Noggle, T.S.; Ritchie, R.H.; VerBeek, H.

1975-01-01

Some data are presented for radiative electron capture by fast moving ions. The radiative electron capture spectrum is shown for O 8+ in Ag, along with the energy dependence of the capture cross-section. A discrepancy between earlier data, theoretical prediction, and the present data is pointed out. (3 figs) (U.S.)

Metal-organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents.

Science.gov (United States)

Bobbitt, N Scott; Mendonca, Matthew L; Howarth, Ashlee J; Islamoglu, Timur; Hupp, Joseph T; Farha, Omar K; Snurr, Randall Q

2017-06-06

Owing to the vast diversity of linkers, nodes, and topologies, metal-organic frameworks can be tailored for specific tasks, such as chemical separations or catalysis. Accordingly, these materials have attracted significant interest for capture and/or detoxification of toxic industrial chemicals and chemical warfare agents. In this paper, we review recent experimental and computational work pertaining to the capture of several industrially-relevant toxic chemicals, including NH 3 , SO 2 , NO 2 , H 2 S, and some volatile organic compounds, with particular emphasis on the challenging issue of designing materials that selectively adsorb these chemicals in the presence of water. We also examine recent research on the capture and catalytic degradation of chemical warfare agents such as sarin and sulfur mustard using metal-organic frameworks.

Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands.

Science.gov (United States)

da Costa, Leonardo Moreira; Carneiro, José Walkimar de Mesquita; Romeiro, Gilberto Alves; Paes, Lilian Weitzel Coelho

2011-02-01

The affinity of the Ca(2+) ion for a set of substituted carbonyl ligands was analyzed with both the DFT (B3LYP/6-31+G(d)) and semi-empirical (PM6) methods. Two types of ligands were studied: a set of monosubstituted [O=CH(R)] and a set of disubstituted ligands [O=C(R)(2)] (R=H, F, Cl, Br, OH, OCH(3), CH(3), CN, NH(2) and NO(2)), with R either directly bound to the carbonyl carbon atom or to the para position of a phenyl ring. The interaction energy was calculated to quantify the affinity of the Ca(2+) cation for the ligands. Geometric and electronic parameters were correlated with the intensity of the metal-ligand interaction. The electronic nature of the substituent is the main parameter that determines the interaction energy. Donor groups make the interaction energy more negative (stabilizing the complex formed), while acceptor groups make the interaction energy less negative (destabilizing the complex formed).

Adsorption of some heavy metals on sulphate and phosphate modified kaolinite clay

International Nuclear Information System (INIS)

Adebowale, K.O.; Unuabonah, I.E.; Olu-Owolabi, B.I.

2003-12-01

Kaolinite clay, in bright white lumps collected from from Ubulu-Ukwu, Delta State, Nigeria, was modified with 200μ.ml -1 of phosphate and sulphate anion and thereafter used to adsorb some heavy metals viz. lead (Pb), Cadmium (Cd), Zinc (Zn) and Copper (Cu) from aqueous solution of the metals. The metal ions showed the greatest affinity for the P-modified (P-mod) sorbents. The order of adsorption of P-mod follows the order: P-mod Pb > P-mod Cu > P-mod Zn > P-mod Cd . Desorption studies showed that the P-modified sorbents exhibited a very strong ability to specifically adsorb lead, copper and zinc and are therefore poorly desorbed. All the metals were easily desorbed from the unmodified sorbent. The potential of the modified sorbents are enumerated. (author)

Neutron-capture cross-section measurement for 163Dy In the neutron energy range from 15 to 75 keV

International Nuclear Information System (INIS)

Kim, Hyun Duk; Jung, Eui Jung; Ahn, Jung Keun; Lee, Dae Won; Kim, Guin Yun; Ro, Tae Ik; Min, Young Ki; Igashira, Masayuki; Ohsaki, Toshiro; Mizuno, Satoshi

2002-01-01

The neutron-capture cross-section of 163 Dy were measured in the neutron energy range from 15 to 75 keV at the 3-MV Pelletron accelerator of the Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology. Pulsed neutrons were produced from the 7 Li(p,n) 7 Be reaction by bombarding a metallic lithium target with the 1.903-MeV proton beam. The incident neutron spectra were measured by means of a neutron time-of-flight method with a 6 Li-glass detector. Capture γ-rays were detected with a large anti-Compton NaI(Tl) spectrometer. A pulse-height weighting technique was applied to the capture γ-ray pulse-height spectra to obtain capture yields. The neutron capture cross-section were determined relative to the standard capture cross-sections of 197 Au. The present results were compared with the previous measurements and the evaluated values of ENDF/B-VI

Silica-coated multi-walled carbon nanotubes impregnated with polyethyleneimine for carbon dioxide capture under the flue gas condition

Energy Technology Data Exchange (ETDEWEB)

Lee, Min-Sang; Park, Soo-Jin, E-mail: sjpark@inha.ac.kr

2015-03-15

In this study, silica-coated multi-walled carbon nanotubes impregnated with polyethyleneimine (PEI) were prepared via a two-step process: (i) hydrolysis of tetraethylorthosilicate onto multi-walled carbon nanotubes, and (ii) impregnation of PEI. The adsorption properties of CO{sub 2} were investigated using CO{sub 2} adsorption–desorption isotherms at 298 K and thermogravimetric analysis under the flue gas condition (15% CO{sub 2}/85% N{sub 2}). The results obtained in this study indicate that CO{sub 2} adsorption increases after impregnation of PEI. The increase in CO{sub 2} capture was attributed to the affinity between CO{sub 2} and the amine groups. CO{sub 2} adsorption–desorption experiments, which were repeated five times, also showed that the prepared adsorbents have excellent regeneration properties. - Graphical abstract: Fabrication and CO{sub 2} adsorption process of the S-MWCNTs impregnated with PEI. - Highlights: • Silica coated-MWCNT impregnated with PEI was synthesized. • Amine groups of PEI gave CO{sub 2} affinity sites on MWCNT surfaces. • The S-MWCNT/PEI(50) exhibited the highest CO{sub 2} adsorption capacity.

Affinity of Iresine herbstii and Brugmansia arborea extracts on different cerebral receptors.

Science.gov (United States)

Nencini, Cristina; Cavallo, Federica; Bruni, Giancarlo; Capasso, Anna; De Feo, Vincenzo; De Martino, Laura; Giorgi, Giorgio; Micheli, Lucia

2006-05-24

Iresine herbstii Hook. (Amaranthaceae) and Brugmansia arborea (L.) Lagerheim (Solanaceae) are used in the northern Peruvian Andes for magic-therapeutical purposes. The traditional healers use Iresine herbstii with the ritual aim to expel bad spirits from the body. Furthermore, Iresine herbstii was used in association with other plants, such as Trichocereus pachanoi Britt. et Rose, for divination, to diagnose diseases, and to take possession of another identity. Also, species of Brugmansia have been reported to be used during ritual practices for magical and curative purposes. Given the above evidence, the aim of the present study is to evaluate if the central effects of Iresine herbstii and Brugmansia arborea could be associated with interaction with SNC receptors. Two Iresine herbstii extracts (methanolic and aqueous) and one Brugmansia arborea aqueous extract were tested for in vitro affinity on 5-HT(1A), 5-HT(2A), 5-HT(2C), D1, D2, alpha(1), and alpha(2) receptors by radioligand binding assays. The biological materials for binding assay (cerebral cortex) were taken from male Sprague-Dawley rats. The extracts affinity for receptors is definite as inhibition percentage of radioligand/receptor binding and measured as the radioactivity of remaining complex radioligand/receptor. The data obtained for Iresine extracts have shown a low affinity for the 5-HT(1A) receptor and no affinity for 5-HT(2A) receptor. Otherwise the methanolic extract showed affinity for 5-HT(2C) receptor (IC(50): 34.78 microg/ml) and for D1 receptor (IC(50): 19.63 microg/ml), instead the Iresine aqueous extract displayed a lower affinity for D1 (48.3% at the maximum concentration tested) and a higher value of affinity for D2 receptors (IC(50): 32.08 microg/ml). The Brugmansia aqueous extract displayed affinity for D1 receptors (IC(50): 17.68 microg/ml), D2 receptors (IC(50): 15.95 microg/ml) and weak affinity for the serotoninergic receptors. None of the three extracts showed relevant affinity

Simulating the long-term chemistry of an upland UK catchment: Heavy metals

Energy Technology Data Exchange (ETDEWEB)

Tipping, E. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)]. E-mail: et@ceh.ac.uk; Lawlor, A.J. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom); Lofts, S. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom); Shotbolt, L. [Environment Department, University of York, Heslington, York YO10 5DD (United Kingdom)

2006-05-15

CHUM-AM was used to investigate the behaviours of atmospherically-deposited heavy metals (Ni, Cu, Zn, Cd and Pb) in three moorland sub-catchments in Cumbria UK. The principal processes controlling cationic metals are competitive partitioning to soil organic matter, chemical interactions in solution, and chemical weathering. Metal deposition histories were generated by combining measured data for the last 30 years with local lake sediment records. For Ni, Cu, Zn and Cd, default parameters for the interactions with organic matter provided reasonable agreement between simulated and observed present-day soil metal pools and average streamwater concentrations. However, for Pb, the soil binding affinity in the model had to be increased to match the observations. Simulations suggest that weakly-sorbing metals (Ni, Zn, Cd) will respond on timescales of decades to centuries to changes in metal inputs or acidification status. More strongly-sorbing metals (Cu, Pb) will respond over centuries to millennia. - Catchment turnover times for the strongly-retained metals Cu and Pb are of the order of centuries, whereas those for the more mobile Ni, Zn and Cd are appreciably shorter.

Biochemical method for fast affinity diagnosis in grape-vine transplantation

International Nuclear Information System (INIS)

Lilov, D.

1977-01-01

Long term experiments have proved the affinity of cv. Mavroud in transplantations on various root stocks. Best affinity was observed in the combination cv. Mavroud X Riparia tomanteau, followed, in a descending order, by the combinations Mavroud X Mavroud (autotransplantation), Mavroud X Berlandieri X Riparia Kobber SBB and Mavroud X Riparia 33 EM. In view to establish indices for predicting the transplantation affinity a great number of physiological-biochemical and morphological-anatomical studies were carried out. The results obtained showed that a most clearly expressed positive, statistically significant correlation exists between the amount of 15 N transported from the root stock to the scions, shoots and leaves. As a result, a biochemical method for fast affinity diagnosis in grape-vine transplantation has been developed. The reliability of the method has been checked up also with other cultivars. Up to the present no such method was known in grape-vine science and practice. (author)

Methods for quantifying T cell receptor binding affinities and thermodynamics

Science.gov (United States)

Piepenbrink, Kurt H.; Gloor, Brian E.; Armstrong, Kathryn M.; Baker, Brian M.

2013-01-01

αβ T cell receptors (TCRs) recognize peptide antigens bound and presented by class I or class II major histocompatibility complex (MHC) proteins. Recognition of a peptide/MHC complex is required for initiation and propagation of a cellular immune response, as well as the development and maintenance of the T cell repertoire. Here we discuss methods to quantify the affinities and thermodynamics of interactions between soluble ectodomains of TCRs and their peptide/MHC ligands, focusing on titration calorimetry, surface plasmon resonance, and fluorescence anisotropy. As TCRs typically bind ligand with weak-to-moderate affinities, we focus the discussion on means to enhance the accuracy and precision of low affinity measurements. In addition to further elucidating the biology of the T cell mediated immune response, more reliable low affinity measurements will aid with more probing studies with mutants or altered peptides that can help illuminate the physical underpinnings of how TCRs achieve their remarkable recognition properties. PMID:21609868

The role of dissolved organic matter in adsorbing heavy metals in clay-rich soils

NARCIS (Netherlands)

Refaey, Y.; Jansen, B.; El-Shater, A.H.; El-Haddad, A.A.; Kalbitz, K.

2014-01-01

Adsorption of tested heavy metals on Egyptian soils was large in all situations tested and follows the order: Cu >> Ni ≈ Zn. Copper was influenced by the timing of dissolved organic matter addition more than Ni and Zn. Specific binding mechanisms (inner-sphere complexes) dominated the affinity of Cu

Novel trends in affinity biosensors: current challenges and perspectives

International Nuclear Information System (INIS)

Arugula, Mary A; Simonian, Aleksandr

2014-01-01

Molecular biorecognition processes facilitate physical and biochemical interactions between molecules in all crucial metabolic pathways. Perhaps the target analyte and the biorecognition element interactions have the most impactful use in biosensing applications. Traditional analytical sensing systems offer excellent biorecognition elements with the ability to detect and determine the presence of analytes. High affinity antibodies and DNA play an important role in the development of affinity biosensors based on electrochemical, optical and mass sensitive approaches. Advancements in this area routinely employ labels, label free, nanoparticles, multifunctional matrices, carbon nanotubes and other methods to meet the requirements of its own application. However, despite increasing affinity ceilings for conventional biosensors, the field draws back in meeting specifically important demands, such as long-term stability, ultrasensitivity, rapid detection, extreme selectivity, strong biological base, calibration, in vivo measurements, regeneration, satisfactory performance and ease of production. Nevertheless, recent efforts through this line have produced novel high-tech nanosensing systems such as ‘aptamers’ and ‘phages’ which exhibit high-throughput sensing. Aptamers and phages are powerful tools that excel over antibodies in sensibility, stability, multi-detection, in vivo measurements and regeneration. Phages are superior in stability, screening for affinity-based target molecules ranging from small to proteins and even cells, and easy production. In this review, we focus mainly on recent developments in affinity-based biosensors such as immunosensors, DNA sensors, emphasizing aptasensors and phage-based biosensors basing on novel electrochemical, optical and mass sensitive detection techniques. We also address enzyme inhibition-based biosensors and the current problems associated with the above sensors and their future perspectives. (topical review)

Regulation of RNA-binding proteins affinity to export receptors enables the nuclear basket proteins to distinguish and retain aberrant mRNAs.

Science.gov (United States)

Soheilypour, M; Mofrad, M R K

2016-11-02

Export of messenger ribonucleic acids (mRNAs) into the cytoplasm is a fundamental step in gene regulation processes, which is meticulously quality controlled by highly efficient mechanisms in eukaryotic cells. Yet, it remains unclear how the aberrant mRNAs are recognized and retained inside the nucleus. Using a new modelling approach for complex systems, namely the agent-based modelling (ABM) approach, we develop a minimal model of the mRNA quality control (QC) mechanism. Our results demonstrate that regulation of the affinity of RNA-binding proteins (RBPs) to export receptors along with the weak interaction between the nuclear basket protein (Mlp1 or Tpr) and RBPs are the minimum requirements to distinguish and retain aberrant mRNAs. Our results show that the affinity between Tpr and RBPs is optimized to maximize the retention of aberrant mRNAs. In addition, we demonstrate how the length of mRNA affects the QC process. Since longer mRNAs spend more time in the nuclear basket to form a compact conformation and initiate their export, nuclear basket proteins could more easily capture and retain them inside the nucleus.

Targeting Anti-Cancer Active Compounds: Affinity-Based Chromatographic Assays

OpenAIRE

de Moraes, Marcela Cristina; Cardoso, Carmen Lucia; Seidl, Claudia; Moaddel, Ruin; Cass, Quezia Bezerra

2016-01-01

Affinity-based chromatography assays encompass the use of solid supports containing immobilized biological targets to monitor binding events in the isolation , identification and/or characterization of bioactive compounds. This powerful bioanalytical technique allows the screening of potential binders through fast analyses that can be directly performed using isolated substances or complex matrices. An overview of the recent researches in frontal and zonal affinity-based chromatography screen...

Metals in proteins: correlation between the metal-ion type, coordination number and the amino-acid residues involved in the coordination.

Science.gov (United States)

Dokmanić, Ivan; Sikić, Mile; Tomić, Sanja

2008-03-01

Metal ions are constituents of many metalloproteins, in which they have either catalytic (metalloenzymes) or structural functions. In this work, the characteristics of various metals were studied (Cu, Zn, Mg, Mn, Fe, Co, Ni, Cd and Ca in proteins with known crystal structure) as well as the specificity of their environments. The analysis was performed on two data sets: the set of protein structures in the Protein Data Bank (PDB) determined with resolution metal ion and its electron donors and the latter was used to assess the preferred coordination numbers and common combinations of amino-acid residues in the neighbourhood of each metal. Although the metal ions considered predominantly had a valence of two, their preferred coordination number and the type of amino-acid residues that participate in the coordination differed significantly from one metal ion to the next. This study concentrates on finding the specificities of a metal-ion environment, namely the distribution of coordination numbers and the amino-acid residue types that frequently take part in coordination. Furthermore, the correlation between the coordination number and the occurrence of certain amino-acid residues (quartets and triplets) in a metal-ion coordination sphere was analysed. The results obtained are of particular value for the identification and modelling of metal-binding sites in protein structures derived by homology modelling. Knowledge of the geometry and characteristics of the metal-binding sites in metalloproteins of known function can help to more closely determine the biological activity of proteins of unknown function and to aid in design of proteins with specific affinity for certain metals.

Polyaza macroligands as potential agents for heavy metal removal from wastewater

Directory of Open Access Journals (Sweden)

Elizondo Martínez Perla

2013-01-01

Full Text Available Two polyaza macroligands N,N´-bis(2-aminobenzyl-1,2- ethanediamine (L1 and 3,6,9,12-tetraaza-4(1,2,11(1,2-dibenzo-1(1,3- piridinaciclotridecafano (L2 were characterized and investigated for their metal ion extraction capabilities. The nature of all complexes was established by spectroscopic techniques. The equilibrium constants were determined by spectrophotometric and potentiometric techniques and the residual concentration of metals in the solutions by Atomic Absorption Spectrometry (AAS. The capacity of the ligands to remove heavy metals such as Cu(II, Ni(II, Cd(II, Zn(II and Pb(II as insoluble complexes was evaluated in wastewater from industrial effluents. These agents showed high affinity for the studied metals. The values of equilibrium constants of the isolated complexes (between 1 x 104 and 2 x 107 demonstrated the feasibility of applying these chelating agents as an alternative to remove heavy metals from industrial effluents.

Hierarchically templated beads with tailored pore structure for phosphopeptide capture and phosphoproteomics

DEFF Research Database (Denmark)

Wierzbicka, Celina; Torsetnes, Silje B.; Jensen, Ole N.

2017-01-01

Two templating approaches to produce imprinted phosphotyrosine capture beads with a controllable pore structure are reported and compared with respect to their ability to enrich phosphopeptides from a tryptic peptide mixture. The beads were prepared by the polymerization of urea-based host monomers...... and crosslinkers inside the pores of macroporous silica beads with both free and immobilized template. In the final step the silica was removed by fluoride etching resulting in mesoporous polymer replicas with narrow pore size distributions, pore diameters ≈ 10 nm and surface area > 260 m2 g-1. The beads displayed...... pronounced phosphotyrosine affinity and selectivity in binding tests using model peptides in acetonitrile rich solutions with a performance surpassing solution polymerized bulk imprinted materials. Tests of the beads for the enrichment of phosphopeptides from tryptic digests of twelve proteins revealed both...

Quantum image encryption based on generalized affine transform and logistic map

Science.gov (United States)

Liang, Hao-Ran; Tao, Xiang-Yang; Zhou, Nan-Run

2016-07-01

Quantum circuits of the generalized affine transform are devised based on the novel enhanced quantum representation of digital images. A novel quantum image encryption algorithm combining the generalized affine transform with logistic map is suggested. The gray-level information of the quantum image is encrypted by the XOR operation with a key generator controlled by the logistic map, while the position information of the quantum image is encoded by the generalized affine transform. The encryption keys include the independent control parameters used in the generalized affine transform and the logistic map. Thus, the key space is large enough to frustrate the possible brute-force attack. Numerical simulations and analyses indicate that the proposed algorithm is realizable, robust and has a better performance than its classical counterpart in terms of computational complexity.

Enhancing Community Detection By Affinity-based Edge Weighting Scheme

Energy Technology Data Exchange (ETDEWEB)

Yoo, Andy [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Sanders, Geoffrey [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Henson, Van [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vassilevski, Panayot [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2015-10-05

Community detection refers to an important graph analytics problem of finding a set of densely-connected subgraphs in a graph and has gained a great deal of interest recently. The performance of current community detection algorithms is limited by an inherent constraint of unweighted graphs that offer very little information on their internal community structures. In this paper, we propose a new scheme to address this issue that weights the edges in a given graph based on recently proposed vertex affinity. The vertex affinity quantifies the proximity between two vertices in terms of their clustering strength, and therefore, it is ideal for graph analytics applications such as community detection. We also demonstrate that the affinity-based edge weighting scheme can improve the performance of community detection algorithms significantly.

Neutron Capture and Transmission Measurements and Resonance Parameter Analysis of Samarium

International Nuclear Information System (INIS)

Leinweber, G.; Burke, J.A.; Knox, H.D.; Drindak, N.J.; Mesh, D.W.; Haines, W.T.; Ballad, R.V.; Block, R.C.; Slovacek, R.E.; Werner, C.J.; Trbovich, M.J.; Barry, D.P.; Sato, T.

2001-01-01

The purpose of the present work is to accurately measure the neutron cross sections of samarium. The most significant isotope is 149 Sm, which has a large neutron absorption cross section at thermal energies and is a 235 U fission product with a 1% yield. Its cross sections are thus of concern to reactor neutronics. Neutron capture and transmission measurements were performed by the time-of-flight technique at the Rensselaer Polytechnic institute (RPI) LINAC facility using metallic and liquid Sm samples. The capture measurements were made at the 25 meter flight station with a multiplicity-type capture detector, and the transmission total cross-section measurements were performed at 15- and 25-meter flight stations with 6 Li glass scintillation detectors. Resonance parameters were determined by a combined analysis of six experiments (three capture and three transmission) using the multi-level R-matrix Bayesian code SAMMY version M2. The significant features of this work are as follows. Dilute samples of samarium nitrate in deuterated water (D 2 O) were prepared to measure the strong resonances at 0.1 and 8 eV without saturation. Disk-shaped spectroscopic quartz cells were obtained with parallel inner surfaces to provide a uniform thickness of solution. The diluent feature of the SAMMY program was used to analyze these data. The SAMMY program also includes multiple scattering corrections to capture yield data and resolution functions specific to the RPI facility. Resonance parameters for all stable isotopes of samarium were deduced for all resonances up to 30 eV. Thermal capture cross-section and capture resonance integral calculations were made using the resultant resonance parameters and were compared to results obtained using resonance parameters from ENDF/B-VI updated through release 3. Extending the definition of the capture resonance integral to include the strong 0.1 eV resonance in 149 Sm, present measurements agree within estimated uncertainties with En

Complexes of DOTA-bisphosphonate conjugates: probes for determination of adsorption capacity and affinity constants of hydroxyapatite.

Science.gov (United States)

Vitha, Tomas; Kubícek, Vojtech; Hermann, Petr; Kolar, Zvonimir I; Wolterbeek, Hubert Th; Peters, Joop A; Lukes, Ivan

2008-03-04

The adsorption on hydroxyapatite of three conjugates of a bisphosphonate and a macrocycle having C1, C2, and C3 spacers and their terbium complexes was studied by the radiotracer method using 160Tb as the label. The radiotracer-containing complex of the conjugate with the C3 spacer was used as a probe for the determination of the adsorption parameters of other bisphosphonates that lack a DOTA unit. A physicochemical model describing the competitive adsorption was successfully applied in the fitting of the obtained data. The maximum adsorption capacity of bisphosphonates containing bulky substituents is determined mainly by their size. For bisphosphonates having no DOTA moiety, the maximum adsorption capacity is determined by the electrostatic repulsion between negatively charged bisphosphonate groups. Compounds with a hydroxy or amino group attached to the alpha-carbon atom show higher affinities. Macrocyclic compounds containing a short spacer between the different bisphosphonic acid groups and the macrocyclic unit exhibit high affinities, indicating a synergic effect of the bisphosphonic and the macrocyclic groups during adsorption. The competition method described uses a well-characterized complex and allows a simple evaluation of the adsorption behavior of bisphosphonates. The application of the macrocycle-bisphosphonate conjugates allows easy radiolabeling via complexation of a suitable metal isotope.

Affinity of antibody secreted by a single cell

International Nuclear Information System (INIS)

Doran, D.M.

1978-01-01

It was the intention of this research to measure the affinity of antibody secreted by a single cell, and to describe the spectrum of affinities displayed in response to antigenic stimulation. The single cell secreting specific antibody was isolated by means of the hemolytic plaque assay. The amount of antibody secreted by the cell was to be measured through the use of a solid phase radioimmunoassay. The affinity of the antibody would be estimated by comparing the diameter of the plaque, and the amount of antibody secreted, with a mathematical theory of the formation of a plaque in agar. As a test system, a solid phase radioimmunoassay was developed for human serum albumin using antibody coupled to Sephadex. A sensitivity of 1 nanogram was attained with this assay. A solid phase radioimmunoassay for mouse immunoglobulin M was developed, using antibody coupled to Sepharose. The sensitivity attained with this assay was only on the order of 10 micrograms. The mouse immunoglobulin M radioimmunoassay was not sensitive enough to measure the amount of antibody secreted by a single cell. From a theoretical equation, the relationship between antibody affinity, plaque diameter and antibody secretion rate was calculated for the experimental conditions used in this research. By assuming a constant antibody secretion rate, an effective binding constant for the antibody was estimated from the average plaque diameters. This effective binding constant was observed to increase during the immune response

Competitive sorption of heavy metals by water hyacinth roots.

Science.gov (United States)

Zheng, Jia-Chuan; Liu, Hou-Qi; Feng, Hui-Min; Li, Wen-Wei; Lam, Michael Hon-Wah; Lam, Paul Kwan-Sing; Yu, Han-Qing

2016-12-01

Heavy metal pollution is a global issue severely constraining aquaculture practices, not only deteriorating the aquatic environment but also threatening the aquaculture production. One promising solution is adopting aquaponics systems where a synergy can be established between aquaculture and aquatic plants for metal sorption, but the interactions of multiple metals in such aquatic plants are poorly understood. In this study, we investigated the absorption behaviors of Cu(II) and Cd(II) in water by water hyacinth roots in both single- and binary-metal systems. Cu(II) and Cd(II) were individually removed by water hyacinth roots at high efficiency, accompanied with release of protons and cations such as Ca 2+ and Mg 2+ . However, in a binary-metal arrangement, the Cd(II) sorption was significantly inhibited by Cu(II), and the higher sorption affinity of Cu(II) accounted for its competitive sorption advantage. Ionic exchange was identified as a predominant mechanism of the metal sorption by water hyacinth roots, and the amine and oxygen-containing groups are the main binding sites accounting for metal sorption via chelation or coordination. This study highlights the interactive impacts of different metals during their sorption by water hyacinth roots and elucidates the underlying mechanism of metal competitive sorption, which may provide useful implications for optimization of phytoremediation system and development of more sustainable aquaculture industry. Copyright © 2016 Elsevier Ltd. All rights reserved.

Experimental and theoretical binding affinity between polyvinylpolypyrrolidone and selected phenolic compounds from food matrices.

Science.gov (United States)

Durán-Lara, Esteban F; López-Cortés, Xaviera A; Castro, Ricardo I; Avila-Salas, Fabián; González-Nilo, Fernando D; Laurie, V Felipe; Santos, Leonardo S

2015-02-01

Polyvinylpolypyrrolidone (PVPP) is a fining agent, widely used in winemaking and brewing, whose mode of action in removing phenolic compounds has not been fully characterised. The aim of this study was to evaluate the experimental and theoretical binding affinity of PVPP towards six phenolic compounds representing different types of phenolic species. The interaction between PVPP and phenolics was evaluated in model solutions, where hydroxyl groups, hydrophobic bonding and steric hindrance were characterised. The results of the study indicated that PVPP exhibits high affinity for quercetin and catechin, moderate affinity for epicatechin, gallic acid and lower affinity for 4-methylcatechol and caffeic acid. The affinity has a direct correlation with the hydroxylation degree of each compound. The results show that the affinity of PVPP towards phenols is related with frontier orbitals. This work demonstrates a direct correlation between the experimental affinity and the interaction energy calculations obtained through computational chemistry methods. Copyright © 2014 Elsevier Ltd. All rights reserved.

Effect of 2,3-diphosphoglycerate on oxygen affinity of blood in sickle cell anemia

Science.gov (United States)

Charache, Samuel; Grisolia, Santiago; Fiedler, Adam J.; Hellegers, Andre E.

1970-01-01

Blood of patients with sickle cell anemia (SS) exhibits decreased affinity for oxygen, although the oxygen affinity of hemoglobin S is the same as that of hemoglobin A. SS red cells contain more 2,3-diphosphoglycerate (DPG) than normal erythrocytes. The oxygen affinity of hemolyzed red cells is decreased by added DPG, and hemolysates prepared from SS red cells do not differ from normal hemolysates in this regard. Reduction of oxygen affinity to the levels found in intact SS red cells required DPG concentrations in excess of those found in most SS patients. The same was true of oxygen affinity of patients with pyruvate kinase deficiency. Other organic phosphates, as well as inorganic ions, are known to alter the oxygen affinity of dilute solutions of hemoglobin. These substances, the state of aggregation of hemoglobin molecules, and cytoarchitectural factors probably play roles in determining oxygen affinity of both normal and SS red cells. PMID:5443181

Functional analysis of the citrate activator CitO from Enterococcus faecalis implicates a divalent metal in ligand binding

Directory of Open Access Journals (Sweden)

Victor S. Blancato

2016-02-01

Full Text Available The regulator of citrate metabolism, CitO, from Enterococcus faecalis belongs to the FCD family within the GntR superfamily. In the presence of citrate, CitO binds to cis-acting sequences located upstream of the cit promoters inducing the expression of genes involved in citrate utilization. The quantification of the molecular binding affinities, performed by isothermal titration calorimetry (ITC, indicated that CitO has a high affinity for citrate (KD= 1.2±0.2 µM, while it did not recognize other metabolic intermediates. Based on a structural model of CitO where a putative small molecule and a metal binding site were identified, it was hypothesized that the metal ion is required for citrate binding. In agreement with this model, citrate binding to CitO sharply decreased when the protein was incubated with EDTA. This effect was reverted by the addition of Ni2+, and Zn2+ to a lesser extent. Structure-based site-directed mutagenesis was conducted and it was found that changes to alanine in residues Arg97 and His191 resulted in decreased binding affinities for citrate, as determined by EMSA and ITC. Further assays using lacZ fusions confirmed that these residues in CitO are involved in sensing citrate in vivo. These results indicate that the molecular modifications induced by a ligand and a metal binding in the C-terminal domain of CitO are required for optimal DNA binding activity, and consequently, transcriptional activation.

Behavior of phenolic substances in the decaying process of plants. V. Elution of heavy metals with phenolic acids from soil

Energy Technology Data Exchange (ETDEWEB)

Shindo, H; Kuwatsuka, S

1977-01-01

The relationship between the elution of heavy metals with phenolic substances and the chemical structure of phenolic substances, as well as the interaction between phenolic substances and metals were studied using batch and column methods. The elution of 3 metals (Fe, Al and Mn) with 4 phenolic acids (rho-hydroxybenzoic, salicylic, ..cap alpha..-resorcylic, and protocatechuic acids) and phthalic acid were investigated using 3 different soils. The results are as follows: (1) The elution of heavy metals was largely influenced by the chemical structures of the phenolic acids. Protocatechuic, salicylic, and phthalic acids which had different chelating sites easily extracted iron, aluminum, and manganese from the soils. Hydroxybenzoic and ..cap alpha..-resorcylic acids which had no chelating sites contributed little to the elution process. (2) In many cases protocatechuic acid showed a stronger affinity to iron than to aluminum, but salicylic acid showed the opposite trend. The affinity of phthalic acid to metals was much less than that of both phenolic acids. (3) The elution of heavy metals was also influenced by the soil pH. The amounts of heavy metals eluted with protocatechuic acid increased as the soil pH increased. The amounts eluted with salicylic and phthalic acids increased as the soil pH decreased. (4) The results suggested that chelating phenolics such as protocatechuic and salicylic acids, which were exuded from plant residues or produced during the decaying process of plant residues, eluted heavy metals such as iron, aluminum and manganese from soil particles and accelerated the downward movement of these metal ions.

On the Lp affine isoperimetric inequalities

Indian Academy of Sciences (India)

surface area measure on convex bodies. We also establish the reverse version of -Petty projection inequality and an affine isoperimetric inequality of − p K . Author Affiliations. Wuyang Yu1 Gangsong Leng2. Institute of Management Decision ...

Metal Stabilization of Collagen and de Novo Designed Mimetic Peptides.

Science.gov (United States)

Parmar, Avanish S; Xu, Fei; Pike, Douglas H; Belure, Sandeep V; Hasan, Nida F; Drzewiecki, Kathryn E; Shreiber, David I; Nanda, Vikas

2015-08-18

We explore the design of metal binding sites to modulate triple-helix stability of collagen and collagen-mimetic peptides. Globular proteins commonly utilize metals to connect tertiary structural elements that are well separated in sequence, constraining structure and enhancing stability. It is more challenging to engineer structural metals into fibrous protein scaffolds, which lack the extensive tertiary contacts seen in globular proteins. In the collagen triple helix, the structural adjacency of the carboxy-termini of the three chains makes this region an attractive target for introducing metal binding sites. We engineered His3 sites based on structural modeling constraints into a series of designed homotrimeric and heterotrimeric peptides, assessing the capacity of metal binding to improve stability and in the case of heterotrimers, affect specificity of assembly. Notable enhancements in stability for both homo- and heteromeric systems were observed upon addition of zinc(II) and several other metal ions only when all three histidine ligands were present. Metal binding affinities were consistent with the expected Irving-Williams series for imidazole. Unlike other metals tested, copper(II) also bound to peptides lacking histidine ligands. Acetylation of the peptide N-termini prevented copper binding, indicating proline backbone amide metal-coordination at this site. Copper similarly stabilized animal extracted Type I collagen in a metal-specific fashion, highlighting the potential importance of metal homeostasis within the extracellular matrix.

Specificity and affinity quantification of flexible recognition from underlying energy landscape topography.

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Xiakun Chu

2014-08-01

Full Text Available Flexibility in biomolecular recognition is essential and critical for many cellular activities. Flexible recognition often leads to moderate affinity but high specificity, in contradiction with the conventional wisdom that high affinity and high specificity are coupled. Furthermore, quantitative understanding of the role of flexibility in biomolecular recognition is still challenging. Here, we meet the challenge by quantifying the intrinsic biomolecular recognition energy landscapes with and without flexibility through the underlying density of states. We quantified the thermodynamic intrinsic specificity by the topography of the intrinsic binding energy landscape and the kinetic specificity by association rate. We found that the thermodynamic and kinetic specificity are strongly correlated. Furthermore, we found that flexibility decreases binding affinity on one hand, but increases binding specificity on the other hand, and the decreasing or increasing proportion of affinity and specificity are strongly correlated with the degree of flexibility. This shows more (less flexibility leads to weaker (stronger coupling between affinity and specificity. Our work provides a theoretical foundation and quantitative explanation of the previous qualitative studies on the relationship among flexibility, affinity and specificity. In addition, we found that the folding energy landscapes are more funneled with binding, indicating that binding helps folding during the recognition. Finally, we demonstrated that the whole binding-folding energy landscapes can be integrated by the rigid binding and isolated folding energy landscapes under weak flexibility. Our results provide a novel way to quantify the affinity and specificity in flexible biomolecular recognition.