Sample records for biological reaction barrier

  1. Overcoming Biological Barriers with Ultrasound (United States)

    Thakkar, Dhaval; Gupta, Roohi; Mohan, Praveena; Monson, Kenneth; Rapoport, Natalya


    Effect of ultrasound on the permeability of blood vessels and cell membranes to macromolecules and nanodroplets was investigated using mouse carotid arteries and tumor cells. Model macromolecular drug, FITC-dextran with molecular weight of 70,000 Da was used in experiments with carotid arteries. The effect of unfocused 1-MHz ultrasound and and perfluoro-15-crown-5-ether nanodroplets stabilized with the poly(ethylene oxide)-co-poly(D,L-lactide) block copolymer shells was studied. In cell culture experiments, ovarian carcinoma cells and Doxorubicin (DOX) loaded poly(ethylene oxide)-co-polycaprolactone nanodroplets were used. The data showed that the application of ultrasound resulted in permeabilization of all biological barriers tested. Under the action of ultrasound, not only FITC-dextran but also nanodroplets effectively penetrated through the arterial wall; the effect of continuous wave ultrasound was stronger than that of pulsed ultrasound. In cell culture experiments, ultrasound triggered DOX penetration into cell nuclei, presumably due to releasing the drug from the carrier. Detailed mechanisms of the observed effects require further study. PMID:24839333

  2. Light in elementary biological reactions (United States)

    Sundström, Villy


    Light plays an important role in biology. In this review we discuss several processes and systems where light triggers a biological response, i.e. photosynthesis, vision, photoreceptors. For these functions Nature has chosen simple elementary chemical reactions, which occur in highly specialized and organized structures. The high efficiency and specificity of these reactions make them interesting for applications in light energy conversion and opto-electronics. In order to emphasize the synergism in studies of natural and synthetic systems we will discuss a few of each kind, with similar functions. In all cases light triggers a rapid sequence of events, which makes ultrafast spectroscopy an ideal tool to disentangle reaction mechanisms and dynamics.

  3. Heavy ion reactions around the Coulomb barrier

    Institute of Scientific and Technical Information of China (English)


    The angular distributions of fission fragments for the 32S+184W reaction near Coulomb barrier energies are measured. The ex perimental fission excitation function is obtained. The measured fission cross sections are decomposed into fusion-fission, quasi-fission and fast fission contributions by the dinuclear system (DNS) model. The hindrance to completing fusion both at small and large collision energies is explained. The fusion excitation functions of 32S+90,96Zr in an energy range from above to below the Coulomb barrier are measured and analyzed within a semi-classical model. The obvious effect of positive Q-value multi-neutron transfers on the sub-barrier fusion enhancement is observed in the 32S+96Zr system. In addition, the excitation functions of quasi-elastic scattering at a backward angle have been measured with high precision for the systems of 16O+208Pb, 196Pt, 184W, and 154,152Sm at energies well below the Coulomb barrier. Considering the deformed coupling effects, the extracted diffuseness parameters are close to the values extracted from the systematic analysis of elastic and inelastic scattering data. The elastic scattering angular distribution of 17F+12C at 60 MeV is measured and calculated by using the continuum-discretized coupled-channels (CDCC) approach. It is found that the diffuseness parameter of the real part of core-target potential has to be increased by 20% to reproduce the experimental result, which corresponds to an increment of potential depth at the surface re gion. The breakup cross section and the coupling between breakup and elastic scattering are small.

  4. DNA nanovehicles and the biological barriers

    DEFF Research Database (Denmark)

    Okholm, Anders Hauge; Kjems, Jørgen


    DNA is emerging as a smart material to construct nanovehicles for targeted drug delivery. The programmability of Watson-Crick base paring enables construction of defined and dynamic DNA nanostructures of almost arbitrary shape and DNA can readily be functionalized with a variety of molecular...... be overcome. Here, we highlight recent strategies for DNA nanostructures in drug delivery, DNA nanovehicles, to facilitate targeting and crossing of the biological barriers. In light of this, we discuss future solutions and challenges for DNA nanovehicles to unravel their great potential to facilitate...... targeted drug delivery....

  5. The biological significance of brain barrier mechanisms

    DEFF Research Database (Denmark)

    Saunders, Norman R; Habgood, Mark D; Møllgård, Kjeld;


    that prevent the entry of many drugs of therapeutic potential into the brain. We outline those that have been tried and discuss why they may so far have been largely unsuccessful. Currently, a promising approach appears to be focal, reversible disruption of the blood-brain barrier using focused ultrasound...

  6. The biological significance of brain barrier mechanisms

    DEFF Research Database (Denmark)

    Saunders, Norman R; Habgood, Mark D; Møllgård, Kjeld


    , but more work is required to evaluate the method before it can be tried in patients. Overall, our view is that much more fundamental knowledge of barrier mechanisms and development of new experimental methods will be required before drug targeting to the brain is likely to be a successful endeavor......Barrier mechanisms in the brain are important for its normal functioning and development. Stability of the brain's internal environment, particularly with respect to its ionic composition, is a prerequisite for the fundamental basis of its function, namely transmission of nerve impulses....... In addition, the appropriate and controlled supply of a wide range of nutrients such as glucose, amino acids, monocarboxylates, and vitamins is also essential for normal development and function. These are all cellular functions across the interfaces that separate the brain from the rest of the internal...

  7. Visualizing biological reaction intermediates with DNA curtains (United States)

    Zhao, Yiling; Jiang, Yanzhou; Qi, Zhi


    Single-molecule approaches have tremendous potential analyzing dynamic biological reaction with heterogeneity that cannot be effectively accessed via traditional ensemble-level biochemical approaches. The approach of deoxyribonucleic acid (DNA) curtains developed by Dr Eric Greene and his research team at Columbia University is a high-throughput single-molecule technique that utilizes fluorescent imaging to visualize protein–DNA interactions directly and allows the acquisition of statistically relevant information from hundreds or even thousands of individual reactions. This review aims to summarize the past, present, and future of DNA curtains, with an emphasis on its applications to solve important biological questions.

  8. Probing cluster structures through sub-barrier transfer reactions

    Directory of Open Access Journals (Sweden)

    Rafferty D. C.


    Full Text Available Multinucleon transfer probabilities and excitation energy distributions have been measured in 16,18O, 19F + 208Pb at energies between 90% - 100% of the Coulomb barrier. A strong 2p2n enhancement is observed for all reactions, though most spectacularly in the 18O induced reaction. Results are interpreted in terms of the Semiclassical model, which seems to suggest α-cluster transfer in all studied systems. The relation to cluster-states in the projectile is discussed, with the experimental results consistent with previous structure studies. Dissipation of energy in the collisions of 18O is compared between different reaction modes, with cluster transfer associated with dissipation over a large number of internal states. Cluster transfer is shown to be a long range dissipation mechanism, which will inform the development of future models to treat these dynamic processes in reactions.

  9. Effects of a Single Water Molecule on the Reaction Barrier of Interstellar CO2 Formation Reaction. (United States)

    Tachikawa, Hiroto; Kawabata, Hiroshi


    The mechanism by which CO2 is formed in the interstellar space remains a mystery. The most likely reaction is collision between CO and OH; however, previous theoretical works have shown that the activation barrier for CO2 formation is high enough to prevent the reaction at the low thermal conditions of space (∼10 K). The effects of single water molecule on the reaction barrier of CO2 formation from reaction between CO and OH have been investigated here by means of ab initio calculation. The barrier height along the lowest-energy pathway in the reaction between CO and OH in the absence of the H2O molecule was calculated to be 2.3 kcal/mol when CCSD(T) energy corrections are combined with the MP2 basis set limit. In the case of the hydrated (H2O-CO-OH) system, the inclusion of a single H2O molecule into the system significantly decreased the barrier height to 0.2 kcal/mol. This suggests that CO2 can be formed when CO and OH react in the presence of H2O, even under thermal conditions as low as 10 K.

  10. Biological Sabatier reaction with CFD analysis (United States)

    Leonzio, Grazia


    The biological Sabatier reaction is a suitable option for the future energy storage. In this research a computational fluid dynamics analysis is carried out to study the mixing inside the anaerobic digester, to evaluate the gas to liquid mass transfer and the efficiency of the reaction. A detailed modeling about the hydrodynamics and mixing is developed: the standard k-ɛ mixture turbulence model and the Eulerian-Eulerian approach are used to simulate the flow inside the anaerobic digestion. The system mixing uses external sludge re-circulating pumps. Results of simulations show that with higher liquid velocity there are higher mass to transfer from gas to liquid and turbulent dissipation rate. The future construction of the anaerobic digester will provide the obtained results.

  11. Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method. (United States)

    Zhou, Xiaojun; Wang, Fan


    Hydrogen-transfer reactions are an important class of reactions in many chemical and biological processes. Barrier heights of H-transfer reactions are underestimated significantly by popular exchange-correlation functional with density functional theory (DFT), while coupled-cluster (CC) method is quite expensive and can be applied only to rather small systems. Quantum Monte-Carlo method can usually provide reliable results for large systems. Performance of fixed-node diffusion quantum Monte-Carlo method (FN-DMC) on barrier heights of the 19 H-transfer reactions in the HTBH38/08 database is investigated in this study with the trial wavefunctions of the single-Slater-Jastrow form and orbitals from DFT using local density approximation. Our results show that barrier heights of these reactions can be calculated rather accurately using FN-DMC and the mean absolute error is 1.0 kcal/mol in all-electron calculations. Introduction of pseudopotentials (PP) in FN-DMC calculations improves efficiency pronouncedly. According to our results, error of the employed PPs is smaller than that of the present CCSD(T) and FN-DMC calculations. FN-DMC using PPs can thus be applied to investigate H-transfer reactions involving larger molecules reliably. In addition, bond dissociation energies of the involved molecules using FN-DMC are in excellent agreement with reference values and they are even better than results of the employed CCSD(T) calculations using the aug-cc-pVQZ basis set. © 2017 Wiley Periodicals, Inc.

  12. Evaluation of interface reactions in thermal barrier ceramic coatings

    Energy Technology Data Exchange (ETDEWEB)

    Celik, E.; Avci, E.; Yilmaz, F. [Sakarya Univ. (Turkey). Eng. Fac.


    In this study, the interface reactions in thermal barrier ceramic coatings (TBCs) on AISI 304L stainless steel substrates were investigated. The plasma-spray technique was employed to deposit metallic and ceramic powders such as MgZrO{sub 3}, NiAl+MgZrO{sub 3} and NiCrAl+MgZrO{sub 3} on the substrate. The porosity of these coatings, measured by an optical method, was found to be between 6 and 9%. Oxidation tests were carried out to evaluate the interface reactions in TBCs at temperatures of 800, 900 and 1000 C. The microstructures of the powders, coatings and oxidized coatings were examined by means of an optical microscope and X-ray diffractometry. The results show that the oxidation kinetics depend strongly on oxide layer thickness, temperature, duration of oxidation and composition of the bond coat. It was also observed that the oxidation rate changed with temperature was initially linear and then exponential. (orig.) 14 refs.

  13. Towards a barrier height benchmark set for biologically relevant systems

    Directory of Open Access Journals (Sweden)

    Jimmy C. Kromann


    Full Text Available We have collected computed barrier heights and reaction energies (and associated model structures for five enzymes from studies published by Himo and co-workers. Using this data, obtained at the B3LYP/6- 311+G(2d,2p[LANL2DZ]//B3LYP/6-31G(d,p level of theory, we then benchmark PM6, PM7, PM7-TS, and DFTB3 and discuss the influence of system size, bulk solvation, and geometry re-optimization on the error. The mean absolute differences (MADs observed for these five enzyme model systems are similar to those observed for PM6 and PM7 for smaller systems (10–15 kcal/mol, while DFTB results in a MAD that is significantly lower (6 kcal/mol. The MADs for PMx and DFTB3 are each dominated by large errors for a single system and if the system is disregarded the MADs fall to 4–5 kcal/mol. Overall, results for the condensed phase are neither more or less accurate relative to B3LYP than those in the gas phase. With the exception of PM7-TS, the MAD for small and large structural models are very similar, with a maximum deviation of 3 kcal/mol for PM6. Geometry optimization with PM6 shows that for one system this method predicts a different mechanism compared to B3LYP/6-31G(d,p. For the remaining systems, geometry optimization of the large structural model increases the MAD relative to single points, by 2.5 and 1.8 kcal/mol for barriers and reaction energies. For the small structural model, the corresponding MADs decrease by 0.4 and 1.2 kcal/mol, respectively. However, despite these small changes, significant changes in the structures are observed for some systems, such as proton transfer and hydrogen bonding rearrangements. The paper represents the first step in the process of creating a benchmark set of barriers computed for systems that are relatively large and representative of enzymatic reactions, a considerable challenge for any one research group but possible through a concerted effort by the community. We end by outlining steps needed to expand and

  14. Quantifying electron transfer reactions in biological systems

    DEFF Research Database (Denmark)

    Sjulstok, Emil Sjulstok; Olsen, Jógvan Magnus Haugaard; Solov'yov, Ilia A


    Various biological processes involve the conversion of energy into forms that are usable for chemical transformations and are quantum mechanical in nature. Such processes involve light absorption, excited electronic states formation, excitation energy transfer, electrons and protons tunnelling...... which for example occur in photosynthesis, cellular respiration, DNA repair, and possibly magnetic field sensing. Quantum biology uses computation to model biological interactions in light of quantum mechanical effects and has primarily developed over the past decade as a result of convergence between...... quantum physics and biology. In this paper we consider electron transfer in biological processes, from a theoretical view-point; namely in terms of quantum mechanical and semi-classical models. We systematically characterize the interactions between the moving electron and its biological environment...

  15. Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism. (United States)

    Zhao, Zhiqiang; Zhang, Zhaojun; Liu, Shu; Zhang, Dong H


    Reactions occurring at a carbon atom through the Walden inversion mechanism are one of the most important and useful classes of reactions in chemistry. Here we report an accurate theoretical study of the simplest reaction of that type: the H+CH4 substitution reaction and its isotope analogues. It is found that the reaction threshold versus collision energy is considerably higher than the barrier height. The reaction exhibits a strong normal secondary isotope effect on the cross-sections measured above the reaction threshold, and a small but reverse secondary kinetic isotope effect at room temperature. Detailed analysis reveals that the reaction proceeds along a path with a higher barrier height instead of the minimum-energy path because the umbrella angle of the non-reacting methyl group cannot change synchronously with the other reaction coordinates during the reaction due to insufficient energy transfer from the translational motion to the umbrella mode.

  16. Comparative studies for different proximity potentials applied to sub-barrier fusion reactions

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, G.L. [Beihang University, School of Physics and Nuclear Energy Engineering, Beijing (China); Beihang University, Key Laboratory of Micro-Nano Measurement-Manipulation and Physics (Ministry of Education), Beijing (China); Qu, W.W. [Medical College of Soochow University, School of Radiation Medicine and Protection, Soochow (China); Guo, M.F.; Qian, J.Q. [Beihang University, School of Physics and Nuclear Energy Engineering, Beijing (China); Zhang, H.Q. [China Institute of Atomic Energy, Beijing (China); Wolski, R. [Henryk Niewodniczanski Institute of Nuclear Physics PAS, Cracow (Poland)


    Coulomb barrier heights calculated by using 14 different versions of proximity potentials are studied and applied for experimental data of fusion in terms of a recently proposed energy scaling approach. The results show that the descriptions of proximity potentials 77 and 88 for the barrier heights seem to be closest to the values required by the systematics. On the basis of proximity potential 77, the parameterized formulas of the barrier height and radius are obtained. These formulas can calculate the barrier positions and barrier heights reasonably well within the error, respectively. Thus it provides a simple and direct way to calculate the barrier positions and barrier heights for heavy-ion fusion reactions. (orig.)

  17. Two Lower-barrier Channels in the Reaction of HF with HOBO

    Institute of Scientific and Technical Information of China (English)


    Two possible lower barrier reaction pathways in the reaction HF+HOBO → H2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are loeated and thus,they are multi-step channels,which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore,the two pathways should be main reaction channels in experiments.

  18. Steric, quantum, and electrostatic effects on SN2 reaction barriers in gas phase


    Liu, Shubin; Hu, Hao; Pedersen, Lee G.


    Biomolecular nucleophilic substitution reactions, SN2, are fundamental and commonplace in chemistry. It is the well-documented experimental finding in the literature that vicinal substitution with bulkier groups near the reaction center significantly slows the reaction due to steric hindrance, but theoretical understanding in the quantitative manner about factors dictating the SN2 reaction barrier height is still controversial. In this work, employing the new quantification approach that we r...

  19. A Practical Polymerase Chain Reaction Laboratory for Introductory Biology Classes. (United States)

    Bowlus, R. David; Grether, Susan C.


    Presents a polymerase chain reaction (PCR) laboratory exercise that can be performed by introductory biology students in 1 45- to 55-minute class period. Includes a general description of the polymerase chain reaction, materials needed, procedure, and details of interest to teachers. (JRH)

  20. The periodic table and the intrinsic barrier in s(n)2 reactions. (United States)

    Yi, Ren; Basch, Harold; Hoz, Shmaryahu


    The identity S(N)2 reactions on nitrogen (see eq 3) with nucleophiles having the general structure H(n)()X(-) where X belongs to the group of nonmetallic elements which do not border the line separating them from the metallic elements (X = F, Cl, Br, I, O, S, Se, N, P, and C) were studied at the G2+ level. The results show that, similarly to the previously observed phenomenon for S(N)2 reaction on carbon (J. Am. Chem. Soc. 1999, 121, 7724), the Periodic Table, through the valence of the element X, controls the intrinsic barrier for the reaction. The average intrinsic barriers obtained for nitrogen substrates were 20, 27, 39, and 57 kcal/mol for the mono-, di-, tri-, and tetravalent X's, respectively. It is also concluded that the intrinsic barriers are similar for N- and C-based substrates and dimethyl substitution on both raises the intrinsic barrier by ca. 10 kcal/mol.

  1. Multilayer ΔE-E Telescope for Breakup Reactions at Energies around Coulomb Barrier

    Institute of Scientific and Technical Information of China (English)

    MA; Nan-ru; LIN; Cheng-jian; YANG; Lei; WANG; Dong-xi; SUN; Li-jie; JIA; Hui-ming


    The reaction mechanisms of weakly-bound nuclear systems have attracted much attention lately.To study the Breakup reactions induced by loosely bound nuclei at energies around the Coulomb barrier,a new kind IC-based detector telescope was designed and manufactured,as shown in Fig.1.The combination of a PCB-made

  2. Biomixing by chemotaxis and efficiency of biological reactions: The critical reaction case (United States)

    Kiselev, Alexander; Ryzhik, Lenya


    Many phenomena in biology involve both reactions and chemotaxis. These processes can clearly influence each other, and chemotaxis can play an important role in sustaining and speeding up the reaction. In continuation of our work [A. Kiselev and L. Ryzhik, "Biomixing by chemotaxis and enhancement of biological reactions," Comm. Partial Differential Equations 37, 298-318 (2012)], 10.1080/03605302.2011.589879, we consider a model with a single density function involving diffusion, advection, chemotaxis, and absorbing reaction. The model is motivated, in particular, by the studies of coral broadcast spawning, where experimental observations of the efficiency of fertilization rates significantly exceed the data obtained from numerical models that do not take chemotaxis (attraction of sperm gametes by a chemical secreted by egg gametes) into account. We consider the case of the weakly coupled quadratic reaction term, which is the most natural from the biological point of view and was left open in Kiselev and Ryzhik ["Biomixing by chemotaxis and enhancement of biological reactions," Comm. Partial Differential Equations 37, 298-318 (2012)], 10.1080/03605302.2011.589879. The result is that similarly to Kiselev and Ryzhik ["Biomixing by chemotaxis and enhancement of biological reactions," Comm. Partial Differential Equations 37, 298-318 (2012)], 10.1080/03605302.2011.589879, the chemotaxis plays a crucial role in ensuring efficiency of reaction. However, mathematically, the picture is quite different in the quadratic reaction case and is more subtle. The reaction is now complete even in the absence of chemotaxis, but the timescales are very different. Without chemotaxis, the reaction is very slow, especially for the weak reaction coupling. With chemotaxis, the timescale and efficiency of reaction are independent of the coupling parameter.

  3. Fusion and Direct Reactions of Halo Nuclei at Energies around the Coulomb Barrier

    CERN Document Server

    Keeley, N; Raabe, R; Sida, J L


    The present understanding of reaction processes involving light unstable nuclei at energies around the Coulomb barrier is reviewed. The effect of coupling to direct reaction channels on elastic scattering and fusion is investigated, with the focus on halo nuclei. A list of definitions of processes is given, followed by a review of the experimental and theoretical tools and information presently available. The effect of couplings on elastic scattering and fusion is studied with a series of model calculations within the coupled-channels framework. The experimental data on fusion are compared to "bare" no-coupling one-dimensional barrier penetration model calculations. On the basis of these calculations and comparisons with experimental data, conclusions are drawn from the observation of recurring features. The total fusion cross sections for halo nuclei show a suppression with respect to the "bare" calculations at energies just above the barrier that is probably due to single neutron transfer reactions. The dat...

  4. Exact solutions for logistic reaction-diffusion equations in biology (United States)

    Broadbridge, P.; Bradshaw-Hajek, B. H.


    Reaction-diffusion equations with a nonlinear source have been widely used to model various systems, with particular application to biology. Here, we provide a solution technique for these types of equations in N-dimensions. The nonclassical symmetry method leads to a single relationship between the nonlinear diffusion coefficient and the nonlinear reaction term; the subsequent solutions for the Kirchhoff variable are exponential in time (either growth or decay) and satisfy the linear Helmholtz equation in space. Example solutions are given in two dimensions for particular parameter sets for both quadratic and cubic reaction terms.

  5. Biomixing by chemotaxis and efficiency of biological reactions: the critical reaction case

    CERN Document Server

    Kiselev, Alexander


    Many phenomena in biology involve both reactions and chemotaxis. These processes can clearly influence each other, and chemotaxis can play an important role in sustaining and speeding up the reaction. In continuation of our earlier work, we consider a model with a single density function involving diffusion, advection, chemotaxis, and absorbing reaction. The model is motivated, in particular, by the studies of coral broadcast spawning, where experimental observations of the efficiency of fertilization rates significantly exceed the data obtained from numerical models that do not take chemotaxis (attraction of sperm gametes by a chemical secreted by egg gametes) into account. We consider the case of the weakly coupled quadratic reaction term, which is the most natural from the biological point of view and was left open. The result is that similarly to higher power coupling, the chemotaxis plays a crucial role in ensuring efficiency of reaction. However, mathematically, the picture is quite different in the qua...

  6. Parabolic equations in biology growth, reaction, movement and diffusion

    CERN Document Server

    Perthame, Benoît


    This book presents several fundamental questions in mathematical biology such as Turing instability, pattern formation, reaction-diffusion systems, invasion waves and Fokker-Planck equations. These are classical modeling tools for mathematical biology with applications to ecology and population dynamics, the neurosciences, enzymatic reactions, chemotaxis, invasion waves etc. The book presents these aspects from a mathematical perspective, with the aim of identifying those qualitative properties of the models that are relevant for biological applications. To do so, it uncovers the mechanisms at work behind Turing instability, pattern formation and invasion waves. This involves several mathematical tools, such as stability and instability analysis, blow-up in finite time, asymptotic methods and relative entropy properties. Given the content presented, the book is well suited as a textbook for master-level coursework.

  7. Observation of the one- to six-neutron transfer reactions at sub-barrier energies

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, C.L.; Rehm, K.E.; Gehring, J. [and others


    It was suggested many years ago that when two heavy nuclei are in contact during a grazing collision, the transfer of several correlated neutron-pairs could occur. Despite considerable experimental effort, however, so far only cross sections for up to four-neutron transfers have been uniquely identified. The main difficulties in the study of multi-neutron transfer reactions are the small cross sections encountered at incident energies close to the barrier, and various experimental uncertainties which can complicate the analysis of these reactions. We have for the first time found evidence for multi-neutron transfer reactions covering the full sequence from one- to six-neutron transfer reactions at sub-barrier energies in the system {sup 58}Ni + {sup 100}Mo.

  8. An Overview of the Biology of Reaction Wood Formation

    Institute of Scientific and Technical Information of China (English)

    Sheng Du; Fukuju Yamamoto


    Reaction wood possesses altered properties and performs the function of regulating a tree's form, but it is a serious defect in wood utility. Trees usually develop reaction wood in response to a gravistimulus. Reaction wood in gymnosperms is referred to as compression wood and develops on the lower side of leaning stems or branches.In arboreal, dicotyledonous angiosperms, however, it is called tension wood and is formed on the upper side of the leaning. Exploring the biology of reaction wood formation is of great value for the understanding of the wood differentiation mechanisms, cambial activity, gravitropism, and the systematics and evolution of plants. After giving an outline of the variety of wood and properties of reaction wood, this review lays emphasis on various stimuli for reaction wood induction and the extensive studies carried out so far on the roles of plant hormones in reaction wood formation. Inconsistent results have been reported for the effects of plant hormones. Both auxin and ethylene regulate the formation of compression wood in gymnosperms. However, the role of ethylene may be indirect as exogenous ethylene cannot induce compression wood formation. Tension wood formation is mainly regulated by auxin and gibberellin. Interactions among hormones and other substances may play important parts in the regulation of reaction wood formation.

  9. Role of transfer reactions in heavy-ion collisions at the Coulomb barrier

    Directory of Open Access Journals (Sweden)

    Pollarolo Giovanni


    Full Text Available One and two neutron transfer reactions are discussed in the semiclassical formalism. The twoneutrons transfer cross sections are calculated in the successive approximation. Comparisons with new experimental data below the Coulomb barrier are discussed in term of transfer probabilities as a function of the distance of closest approach for Coulomb scattering.

  10. Nucleophilic substitution at silicon (SN2@Si) via a central reaction barrier. (United States)

    Bento, A Patrícia; Bickelhaupt, F Matthias


    It is textbook knowledge that nucleophilic substitution at carbon (SN2@C) proceeds via a central reaction barrier which disappears in the corresponding nucleophilic substitution reaction at silicon (SN2@Si). Here, we address the question why the central barrier disappears from SN2@C to SN2@Si despite the fact that these processes are isostructural and isoelectronic. To this end, we have explored and analyzed the potential energy surfaces (PES) of various Cl-+CR3Cl (R=H, CH3) and Cl-+SiR3Cl model reactions (R=H, CH3, C2H5, and OCH3). Our results show that the nature of the SN2 reaction barrier is in essence steric, but that it can be modulated by electronic factors. Thus, simply by increasing the steric demand of the substituents R around the silicon atom, the SN2@Si mechanism changes from its regular single-well PES (with a stable intermediate transition complex, TC), via a triple-well PES (with a pre- and a post-TS before and after the central TC), to a double-well PES (with a TS; R=OCH3), which is normally encountered for SN2@C reactions.

  11. Improved Quantum Molecular Dynamics Model and its Application to Fusion Reaction Near Barrier

    Institute of Scientific and Technical Information of China (English)


    An improved quantum molecular dynamics model is proposed. By using this model, the properties of ground state of nuclei from 6Li to 208Pb can be described very well with one set of parameters. The fusion reactions for 40Ca+90Zr, 40Ca+96Zr and 48Ca+90Zr at the energy near the barrier are studied by this model. The experimental data of the fusion cross sections for 40Ca+90,96Zr at the energy near the barrier can be reproduced remarkably well without introducing any new parameters. The mechanism

  12. Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Shubin; Hu, Hao; Pedersen, Lee G.


    Biomolecular nucleophilic substitution reactions, S{sub N}2, are fundamental and commonplace in chemistry. It is the well-documented experimental finding in the literature that vicinal substitution with bulkier groups near the reaction center significantly slows the reaction due to steric hindrance, but theoretical understanding in the quantitative manner about factors dictating the S{sub N}2 reaction barrier height is still controversial. In this work, employing the new quantification approach that we recently proposed for the steric effect from the density functional theory framework, we investigate the relative contribution of three independent effects—steric, electrostatic, and quantum—to the S{sub N}2 barrier heights in gas phase for substituted methyl halide systems, R{sub 1}R{sub 2}R{sub 3}CX, reacting with the fluorine anion, where R{sub 1}, R{sub 2}, and R{sub 3} denote substituting groups and X = F or Cl. We found that in accordance with the experimental finding, for these systems, the steric effect dominates the transition state barrier, contributing positively to barrier heights, but this contribution is largely compensated by the negative, stabilizing contribution from the quantum effect due to the exchange-correlation interactions. Moreover, we find that it is the component from the electrostatic effect that is linearly correlated with the S{sub N}2 barrier height for the systems investigated in the present study. In addition, we compared our approach with the conventional method of energy decomposition in density functional theory as well as examined the steric effect from the wave function theory for these systems via natural bond orbital analysis.

  13. Biomixing by chemotaxis and enhancement of biological reactions

    CERN Document Server

    Kiselev, Alexander


    Many processes in biology involve both reactions and chemotaxis. However, to the best of our knowledge, the question of interaction between chemotaxis and reactions has not yet been addressed either analytically or numerically. We consider a model with a single density function involving diffusion, advection, chemotaxis, and absorbing reaction. The model is motivated, in particular, by studies of coral broadcast spawning, where experimental observations of the efficiency of fertilization rates significantly exceed the data obtained from numerical models that do not take chemotaxis (attraction of sperm gametes by a chemical secreted by egg gametes) into account. We prove that in the framework of our model, chemotaxis plays a crucial role. There is a rigid limit to how much the fertilization efficiency can be enhanced if there is no chemotaxis but only advection and diffusion. On the other hand, when chemotaxis is present, the fertilization rate can be arbitrarily close to being complete provided that the chemo...

  14. Reaction mechanism study of 7Li(7Li, 6He) reaction at above Coulomb barrier energies

    Indian Academy of Sciences (India)

    V V Parkar; V Jha; S Santra; B J Roy; K Ramachandran; A Shrivastava; K Mahata; A Chatterjee; S Kailas


    The elastic scattering and the 6He angular distributions were measured in 7Li + 7Li reaction at two energies, lab = 20 and 25 MeV. FRDWBA calculations have been performed to explain the measured 6He data. The calculations were very sensitive to the choice of the optical model potentials in entrance and exit channels. The one-step proton transfer was found to be the dominant reaction mechanism in 6He production.

  15. 17O+58Ni scattering and reaction dynamics around the Coulomb barrier (United States)

    Strano, E.; Torresi, D.; Mazzocco, M.; Keeley, N.; Boiano, A.; Boiano, C.; Di Meo, P.; Guglielmetti, A.; La Commara, M.; Molini, P.; Manea, C.; Parascandolo, C.; Pierroutsakou, D.; Signorini, C.; Soramel, F.; Filipescu, D.; Gheorghe, A.; Glodariu, T.; Grebosz, J.; Jeong, S.; Kim, Y. H.; Lay, J. A.; Miyatake, H.; Nicoletto, M.; Pakou, A.; Rusek, K.; Sgouros, O.; Soukeras, V.; Stroe, L.; Toniolo, N.; Vitturi, A.; Watanabe, Y.; Zerva, K.


    This work aims at investigating the projectile binding energy influence on the reaction dynamics, introducing new results and new data analysis methods in order to overcome some typically encountered problems, such as the identification of reaction products differing by few mass units and the discrimination of direct reaction processes. The 17O+58Ni collision was studied at five near-barrier energies employing a compact experimental setup consisting of four double-sided silicon strip detectors (DSSSDs). Different reaction processes, namely the elastic and inelastic scattering and the 1 n stripping, were discriminated by means of a detailed analysis of the experimental energy spectra based on Monte Carlo simulations. The elastic scattering angular distributions were investigated within the framework of the optical model using Woods-Saxon and double-folding potentials. The total reaction cross sections were extracted and the reduced cross sections compared with those obtained for 17F (Sp=0.600 MeV), the mirror nucleus of 17O (Sn=4.143 MeV), and for the tightly bound 16O projectile. The 17O+58Ni total reaction cross sections were larger than those for 16O on the same target at the lowest energies studied, becoming identical, within errors, as the incident energy increased above the Coulomb barrier. This behavior was related to a strong contribution from the 1 n -stripping channel at the lowest energies.

  16. Redefining Authentic Research Experiences in Introductory Biology Laboratories and Barriers to Their Implementation (United States)

    Spell, Rachelle M.; Guinan, Judith A.; Miller, Kristen R.; Beck, Christopher W.


    Incorporating authentic research experiences in introductory biology laboratory classes would greatly expand the number of students exposed to the excitement of discovery and the rigor of the scientific process. However, the essential components of an authentic research experience and the barriers to their implementation in laboratory classes are…

  17. Fusion reaction around the Coulomb barrier with neutron-rich nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, Atsushi [Institute of Physical and Chemical Research, Wako, Saitama (Japan)


    Two fusion reactions with neutron-rich nuclei are reported in this work. On the first reaction: {sup 9,10,11}Be+{sup 209}Bi, the fusion cross sections around the coulomb barrier were measured by determing {alpha} disintegration from compound nucleus Fr. In the field of 10-100 mb, the same total fusion cross sections were obtained. The phenomenon {sup 11}Be(neutron halo nucleus) alone increased and decreased was not observed. The fusion cross sections of {sup 27,29,31}Al+{sup 197}Au system were determined by using 130 kcps and 30 kcps of beam strength of {sup 29,31}Al, respectively. The value of {sup 27}Al was reproduced by calculation, but that of {sup 29}Al increased around barrier which could not be explained by CCDEF calculation. (S.Y.)

  18. Autocatalytic, bistable, oscillatory networks of biologically relevant organic reactions (United States)

    Semenov, Sergey N.; Kraft, Lewis J.; Ainla, Alar; Zhao, Mengxia; Baghbanzadeh, Mostafa; Campbell, Victoria E.; Kang, Kyungtae; Fox, Jerome M.; Whitesides, George M.


    Networks of organic chemical reactions are important in life and probably played a central part in its origin. Network dynamics regulate cell division, circadian rhythms, nerve impulses and chemotaxis, and guide the development of organisms. Although out-of-equilibrium networks of chemical reactions have the potential to display emergent network dynamics such as spontaneous pattern formation, bistability and periodic oscillations, the principles that enable networks of organic reactions to develop complex behaviours are incompletely understood. Here we describe a network of biologically relevant organic reactions (amide formation, thiolate-thioester exchange, thiolate-disulfide interchange and conjugate addition) that displays bistability and oscillations in the concentrations of organic thiols and amides. Oscillations arise from the interaction between three subcomponents of the network: an autocatalytic cycle that generates thiols and amides from thioesters and dialkyl disulfides; a trigger that controls autocatalytic growth; and inhibitory processes that remove activating thiol species that are produced during the autocatalytic cycle. In contrast to previous studies that have demonstrated oscillations and bistability using highly evolved biomolecules (enzymes and DNA) or inorganic molecules of questionable biochemical relevance (for example, those used in Belousov-Zhabotinskii-type reactions), the organic molecules we use are relevant to metabolism and similar to those that might have existed on the early Earth. By using small organic molecules to build a network of organic reactions with autocatalytic, bistable and oscillatory behaviour, we identify principles that explain the ways in which dynamic networks relevant to life could have developed. Modifications of this network will clarify the influence of molecular structure on the dynamics of reaction networks, and may enable the design of biomimetic networks and of synthetic self-regulating and evolving

  19. 7Be- and 8B-reaction dynamics at Coulomb barrier energies

    Directory of Open Access Journals (Sweden)

    Mazzocco M.


    Full Text Available We investigated the reaction dynamics induced by the Radioactive Ion Beams 7Be and 8B on a 208Pb target at energies around the Coulomb barrier. The two measurements are strongly interconnected, being 7Be (Sα = 1.586 MeV the loosely bound core of the even more exotic 8B (Sp = 0.1375 MeV nucleus. Here we summarize the present status of the data analysis for the measurement of the elastic scattering process for both reactions and the preliminary results for the optical model analysis of the collected data.

  20. 7Be- and 8B-reaction dynamics at Coulomb barrier energies (United States)

    Mazzocco, M.; Boiano, A.; Boiano, C.; La Commara, M.; Manea, C.; Parascandolo, C.; Pierroutsakou, D.; Signorini, C.; Strano, E.; Torresi, D.; Yamaguchi, H.; Kahl, D.; Acosta, L.; Di Meo, P.; Fernandez-Garcia, J. P.; Glodariu, T.; Grebosz, J.; Guglielmetti, A.; Imai, N.; Hirayama, Y.; Ishiyama, H.; Iwasa, N.; Jeong, S. C.; Jia, H. M.; Keeley, N.; Kim, Y. H.; Kimura, S.; Kubono, S.; Lay, J. A.; Lin, C. J.; Marquinez-Duran, G.; Martel, I.; Miyatake, H.; Mukai, M.; Nakao, T.; Nicoletto, M.; Pakou, A.; Rusek, K.; Sakaguchi, Y.; Sánchez-Benítez, A. M.; Sava, T.; Sgouros, O.; Stefanini, C.; Soramel, F.; Soukeras, V.; Stiliaris, E.; Stroe, L.; Teranishi, T.; Toniolo, N.; Wakabayashi, Y.; Watanabe, Y. X.; Yang, L.; Yang, Y. Y.


    We investigated the reaction dynamics induced by the Radioactive Ion Beams 7Be and 8B on a 208Pb target at energies around the Coulomb barrier. The two measurements are strongly interconnected, being 7Be (Sα = 1.586 MeV) the loosely bound core of the even more exotic 8B (Sp = 0.1375 MeV) nucleus. Here we summarize the present status of the data analysis for the measurement of the elastic scattering process for both reactions and the preliminary results for the optical model analysis of the collected data.

  1. Universal trend for heavy-ion total reaction cross sections at energies above the Coulomb barrier

    Energy Technology Data Exchange (ETDEWEB)

    Tavares, O.A.P.; Medeiros, E.L., E-mail: emil@cbpf.b [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Morcelle, V. [Universidade de Sao Paulo (IF/USP), SP (Brazil). Inst. de Fisica


    Heavy-ion total reaction cross section measurements for more than one thousand one hundred reaction cases covering 61 target nuclei in the range {sup 6}Li-{sup 238}U, and 158 projectile nuclei from {sup 2}H up to {sup 84}Kr (mostly exotic ones) have been analysed in a systematic way by using an empirical, three-parameter formula which is applicable to cases for projectile kinetic energies above the Coulomb barrier. The analysis has shown that the average total nuclear binding energy per nucleon of the interacting nuclei and their radii are the chief quantities which describe the cross section patterns. A great number of cross section data (87%) has been quite satisfactorily reproduced by the proposed formula, therefore total reaction cross section predictions for new, not yet experimentally investigated reaction cases can be obtained within 25 percent (or much less) of uncertainty (author)

  2. Total reaction cross sections for {sup 8}Li + {sup 90}Zr at near-barrier energies

    Energy Technology Data Exchange (ETDEWEB)

    Pakou, A.; Aslanoglou, X.; Sgouros, O.; Soukeras, V. [The University of Ioannina, Department of Physics and HINP, Ioannina (Greece); Pierroutsakou, D.; Boiano, A.; Parascandolo, C. [INFN, Sezione di Napoli, Napoli (Italy); Mazzocco, M.; Soramel, F.; Strano, E.; Torresi, D. [Universita di Padova, Dipartimento di Fisica e Astronomia, Padova (Italy); INFN, Sezione di Padova, Padova (Italy); Acosta, L.; Marquinez-Duran, G.; Martel, I. [Universidad de Huelva, Departamento de Fisica Aplicada, Huelva (Spain); Boiano, C. [INFN, Sezione di Milano, Milano (Italy); Carbone, D.; Cavallaro, M. [INFN Laboratori Nazionali del Sud, Catania (Italy); Grebosz, J. [The Henryk Niewodniczanski Institute of Nuclear Physics (IFJ PAN), Krakow (Poland); Keeley, N. [National Center for Nuclear Research, Otwock Warsaw (Poland); La Commara, M. [INFN, Sezione di Napoli, Napoli (Italy); Universita di Napoli ' ' Federico II' ' , Dipartimento di Scienze Fisiche, Napoli (Italy); Manea, C. [INFN, Sezione di Padova, Padova (Italy); Rusek, K.; Trzcinska, A. [University of Warsaw, Heavy Ion Laboratory, Warsaw (Poland); Sanchez-Benitez, A.M. [Centro de Fisica Nuclear da Universidade de Lisboa, Lisboa (Portugal); Signorini, C. [INFN, LNL, Legnaro (Italy); Stiliaris, E. [University of Athens, Institute of Accelerating Systems and Applications and Department of Physics, Athens (Greece); Watanabe, Y.X. [High Energy Accelerator Research Organization (KEK), Institute of Particle and Nuclear Studies (IPNS), Ibaraki (Japan); Yamaguchi, H. [University of Tokyo, Center for Nuclear Study (CNS), Saitama (Japan)


    Total reaction cross sections for the radioactive nucleus {sup 8}Li on {sup 90}Zr are reported at the near-barrier energies of 18.5 and 21.5MeV, derived from quasi-elastic scattering measurements. An analysis of the quasi-elastic scattering results is performed within an optical model framework using the BDM3Y1 interaction and total reaction cross sections are deduced. These quantities, appropriately reduced, are compared with previous data obtained in elastic scattering measurements with well and weakly bound projectiles on various targets and a formula for predicting total reaction cross sections with an uncertainty of ∝ 20 % is obtained. Further on, the ratios of direct to total reaction cross sections are estimated for {sup 6,8}Li on various targets and are compared with CDCC or CRC calculations. The energy dependence of the optical potential is also discussed. (orig.)

  3. Total reaction cross sections for 8Li + 90Zr at near-barrier energies (United States)

    Pakou, A.; Pierroutsakou, D.; Mazzocco, M.; Acosta, L.; Aslanoglou, X.; Boiano, A.; Boiano, C.; Carbone, D.; Cavallaro, M.; Grebosz, J.; Keeley, N.; La Commara, M.; Manea, C.; Marquinez-Duran, G.; Martel, I.; Parascandolo, C.; Rusek, K.; Sánchez-Benítez, A. M.; Sgouros, O.; Signorini, C.; Soramel, F.; Soukeras, V.; Stiliaris, E.; Strano, E.; Torresi, D.; Trzcinska, A.; Watanabe, Y. X.; Yamaguchi, H.


    Total reaction cross sections for the radioactive nucleus 8Li on 90Zr are reported at the near-barrier energies of 18.5 and 21.5MeV, derived from quasi-elastic scattering measurements. An analysis of the quasi-elastic scattering results is performed within an optical model framework using the BDM3Y1 interaction and total reaction cross sections are deduced. These quantities, appropriately reduced, are compared with previous data obtained in elastic scattering measurements with well and weakly bound projectiles on various targets and a formula for predicting total reaction cross sections with an uncertainty of % is obtained. Further on, the ratios of direct to total reaction cross sections are estimated for 6,8Li on various targets and are compared with CDCC or CRC calculations. The energy dependence of the optical potential is also discussed.

  4. Exploring the Possible Use of Information Barriers for future Biological Weapons Verification Regimes

    Energy Technology Data Exchange (ETDEWEB)

    Luke, S J


    This report describes a path forward for implementing information barriers in a future generic biological arms-control verification regime. Information barriers have become a staple of discussion in the area of arms control verification approaches for nuclear weapons and components. Information barriers when used with a measurement system allow for the determination that an item has sensitive characteristics without releasing any of the sensitive information. Over the last 15 years the United States (with the Russian Federation) has led on the development of information barriers in the area of the verification of nuclear weapons and nuclear components. The work of the US and the Russian Federation has prompted other states (e.g., UK and Norway) to consider the merits of information barriers for possible verification regimes. In the context of a biological weapons control verification regime, the dual-use nature of the biotechnology will require protection of sensitive information while allowing for the verification of treaty commitments. A major question that has arisen is whether - in a biological weapons verification regime - the presence or absence of a weapon pathogen can be determined without revealing any information about possible sensitive or proprietary information contained in the genetic materials being declared under a verification regime. This study indicates that a verification regime could be constructed using a small number of pathogens that spans the range of known biological weapons agents. Since the number of possible pathogens is small it is possible and prudent to treat these pathogens as analogies to attributes in a nuclear verification regime. This study has determined that there may be some information that needs to be protected in a biological weapons control verification regime. To protect this information, the study concludes that the Lawrence Livermore Microbial Detection Array may be a suitable technology for the detection of the

  5. Molecular codes in biological and chemical reaction networks. (United States)

    Görlich, Dennis; Dittrich, Peter


    Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio-) chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries), biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades), an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.

  6. Calcium-Magnesium-Aluminosilicate (CMAS) Reactions and Degradation Mechanisms of Advanced Environmental Barrier Coatings (United States)

    Ahlborg, Nadia L.; Zhu, Dongming


    The thermochemical reactions between calcium-magnesium-aluminosilicate- (CMAS-) based road sand and several advanced turbine engine environmental barrier coating (EBC) materials were studied. The phase stability, reaction kinetics and degradation mechanisms of rare earth (RE)-silicates Yb2SiO5, Y2Si2O7, and RE-oxide doped HfO2 and ZrO2 under the CMAS infiltration condition at 1500 C were investigated, and the microstructure and phase characteristics of CMAS-EBC specimens were examined using Scanning Electron Microscopy (SEM) and X-ray Diffraction (XRD). Experimental results showed that the CMAS dissolved RE-silicates to form crystalline, highly non-stoichiometric apatite phases, and in particular attacking the silicate grain boundaries. Cross-section images show that the CMAS reacted with specimens and deeply penetrated into the EBC grain boundaries and formed extensive low-melting eutectic phases, causing grain boundary recession with increasing testing time in the silicate materials. The preliminary results also showed that CMAS reactions also formed low melting grain boundary phases in the higher concentration RE-oxide doped HfO2 systems. The effect of the test temperature on CMAS reactions of the EBC materials will also be discussed. The faster diffusion exhibited by apatite and RE-doped oxide phases and the formation of extensive grain boundary low-melting phases may limit the CMAS resistance of some of the environmental barrier coatings at high temperatures.

  7. Derivatization reactions in the gas—liquid chromatographic analysis of drugs in biological fluids

    NARCIS (Netherlands)

    Hulshoff, A.; Lingeman, H.


    Alkylation, acylation, silylation and other derivatization reactions applied to the gas chromatographic analysis of drugs in biological matrices are reviewed. Reaction conditions are discussed in relation to reaction mechanisms. Detector-oriented labelling of drugs, and derivatization with chiral re

  8. Elastic scattering and reaction mechanisms of the halo nucleus $^{11}$Be around the Coulomb barrier

    CERN Document Server

    Di Pietro, A; Fisichella, M; Borge, M J G; Randisi, G; Milin, M; Figuera, P; Gomez-Camacho, J; Raabe, R; Amorini, F; Fraile, L M; Rizzo, F; Zadro, M; Torresi, D; Wenander, F; Pellegriti, M G; Papa, M; Jeppesen, H; Santonocito, D; Scuderi, V; Acosta, L; Perez-Bernal, F; Tengblad, O; Lattuada, M; Musumarra, A; Scalia, G; Maira Vidal, A; Voulot, D


    Collisions induced by $^{9}$Be, $^{10}$Be, $^{11}$Be on a $^{64}$Zn target at the same c. m. energy were studied. For the first time, strong effects of the $^{11}$Be halo structure on elastic-scattering and reaction mechanisms at energies near the Coulomb barrier are evidenced experimentally. The elastic-scattering cross section of the $^{11}$Be halo nucleus shows unusual behavior in the Coulomb-nuclear interference peak angular region. The extracted total-reaction cross section for the $^{11}$Be collision is more than double the ones measured in the collisions induced by $^{9}$Be, $^{10}$Be. It is shown that such a strong enhancement of the total-reaction cross section with $^{11}$Be is due to transfer and breakup processes.

  9. The Role of Carrier Geometry in Overcoming Biological Barriers to Drug Delivery. (United States)

    Jordan, Carolyn; Shuvaev, Vladimir V; Bailey, Mark; Muzykantov, Vladimir R; Dziubla, Thomas D


    For a variety of diseases, effective therapy is severely limited or rendered impossible due to an inability to deliver medications to the intended sites of action. Multiple barriers exist through the body, which have evolved over time to limit the migration of foreign compounds from entering the tissues. Turning toward biology as inspiration, it has been the general goal of drug delivery to create carrier strategies that mimic, in part, features of bacteria/ viruses that allow them overcome these barriers. By packaging drugs into nano and micron scale vehicles, it should be possible to completely change the biodistribution and residence times of pharmaceutically active compounds. Recently, due to advances in formulation technologies, it has become possible to control not just the material selection, surface chemistry, and/or size, but also the overall geometry and plasticity of the drug carriers. These approaches aid in the formulation of nonspherical particles such as, discs, rods, and even unique structures such as cubes and nanodiamonds. The adjustment of size and shape can be used for the aid or prevention in cellular uptake and also to overcome the vascular and mucosal barrier. In this review, we present a summary of some approaches used to control carrier shape and the impact these geometries have upon drug transport across biological barriers.

  10. Parameterization of fusion barriers for light-projectiles-induced reactions using the proximity approach

    Energy Technology Data Exchange (ETDEWEB)

    Gharaei, R. [Hakim Sabzevari University, Department of Physics, Sciences Faculty, P. O. Box 397, Sabzevar (Iran, Islamic Republic of); Sheibani, J. [University of Birjand, Department of Physics, Ferdows Faculty of Engineering, Ferdows (Iran, Islamic Republic of)


    In this article we propose a pocket formula for fusion barriers calculated by three versions of the proximity formalism, namely AW 95, Bass 80 and Prox. 2010 potentials, for fusion reactions involving the collisions of the proton and helium projectiles with different targets in mass ranges 51≤ A{sub T}≤130 and 40≤A{sub T}≤233, respectively. For the first type of the colliding systems, it is shown that the proposed pocket formulas are able to predict the actual values of R{sub B} and V{sub B} within accuracies of ±0.4% and ±0.45%, respectively. Moreover, for the second type of the selected reactions, these accuracies are obtained ±0.24% and ±0.36%, respectively. In this study, the ability of the present pocket formulas is also demonstrated to predict the exact values of the fusion cross sections for our selected mass ranges. A comparison with the results of the previous pocket formulas reveals that our parameterized forms are more successful to reproduce the empirical data of the barrier height and position in the proton- and helium-induced reactions. (orig.)

  11. Breaking the Biological Barriers to Cellulosic Ethanol: A Joint Research Agenda

    Energy Technology Data Exchange (ETDEWEB)

    Houghton, John [Dept. of Energy (DOE), Washington DC (United States); Weatherwax, Sharlene [Dept. of Energy (DOE), Washington DC (United States); Ferrell, John [Dept. of Energy (DOE), Washington DC (United States)


    The Biomass to Biofuels Workshop, held December 7–9, 2005, was convened by the Department of Energy’s Office of Biological and Environmental Research in the Office of Science; and the Office of the Biomass Program in the Office of Energy Efficiency and Renewable Energy. The purpose was to define barriers and challenges to a rapid expansion of cellulosic-ethanol production and determine ways to speed solutions through concerted application of modern biology tools as part of a joint research agenda. Although the focus was ethanol, the science applies to additional fuels that include biodiesel and other bioproducts or coproducts having critical roles in any deployment scheme.

  12. A computational method for the systematic screening of reaction barriers in enzymes

    DEFF Research Database (Denmark)

    Hediger, Martin Robert; Svendsen, Casper Steinmann; De Vico, Luca;


    .0 and 15.8 kcal/mol increase, respectively. We thus conclude that PM6 is sufficiently accurate to identify promising mutants for further study. We prepared a set of all theoretically possible (342) single mutants in which every amino acid of the active site (except for the catalytically active residues E78...... and E172) was mutated to every other amino acid. Based on results from the single mutants we construct a set of 111 double mutants consisting of all possible pairs of single mutants with the lowest barrier for a particular position and compute their reaction profile. None of the mutants have, to our...

  13. Reaction mechanisms in collisions induced by $^{8}$B beam close to the barrier

    CERN Multimedia

    The aim of the proposed experiment is to investigate the reaction dynamics of proton-halo induced collisions at energies around the Coulomb barrier where coupling to continuum effects are expected to be important. We propose to measure the $^{8}$B + $^{64}$Zn elastic scattering angular distribution together with the measurement, for the first time, of p - $^{7}$Be coincidences coming from transfer and/or break-up of $^{8}$B. The latter will allow a better understanding of the relative contribution of elastic $\\textit{vs}$ non-elastic break-up in reactions induced by extremely weakly-bound nuclei. We believe that with the availability of the post accelerated $^{8}$B beam at REX-ISOLDE we will be able to collect for the first time high quality data for the study of such an important topic.

  14. Bridging the Gap: A Roadmap to Breaking the Biological Design Barrier

    Directory of Open Access Journals (Sweden)

    Jacob eBeal


    Full Text Available This paper presents an analysis of an emerging bottleneck in organism engineering, and paths by which it may be overcome. Recent years have seen the development of a profusion of synthetic biology tools, largely falling into two categories: high-level design tools aimed at mapping from organism specifications to nucleic acid sequences implementing those specifications, and low-level build and test tools aimed at faster, cheaper, and more reliable fabrication of those sequence and assays of their behavior in engineered biological organisms. Between the two families, however, there is a major gap: we still largely lack the predictive models and component characterization data required to effectively determine which of the many possible candidate sequences considered in the design phase are the most likely to produce useful results when built and tested. As low-level tools continue to mature, the bottleneck in biological systems engineering is shifting to be dominated by design, making this gap a critical barrier to progress. Considering how to address this gap, we find that widespread adoption of readily available analytic and assay methods is likely to lead to rapid improvement in available predictive models and component characterization models, as evidenced by a number of recent results. Such an enabling development is, in turn, likely to allow high-level tools to break the design barrier and support rapid development of transformative biological applications.

  15. Effects of barriers on chemical and biological properties of two dual resin cements. (United States)

    Nocca, Giuseppina; Iori, Andrea; Rossini, Carlo; Martorana, Giuseppe E; Ciasca, Gabriele; Arcovito, Alessandro; Cordaro, Massimo; Lupi, Alessandro; Marigo, Luca


    The aim of this study was to investigate the degree of conversion, monomer release, and cytotoxicity of two dual-cure resin cements (Cement-One and SmartCem2), light-cured across two indirect restorative materials in an attempt to simulate in vitro the clinical conditions. The results obtained show that the degree of conversion was influenced by both barriers, but the effect of the composite material was greater than that of the ceramic one. The amount of monomers released from the polymerized materials in the absence of barriers was significantly lower than that released in the presence of either the ceramic or the composite barrier. However, a higher amount of monomers was released in the presence of the ceramic barrier. All materials, in all the experimental conditions employed, induced slight cytotoxicity (5-10%) on human pulp cells. Our examinations showed that the two resin cements had similar chemical and biological properties. The decreased degree of conversion of the dual-curing self-adhesive composite showed that the light-curing component of these materials has an important role in the polymerization process. In clinical practice, it is therefore important to pay attention to the thickness of the material used for the reconstruction.

  16. Microbial diversity and structure are drivers of the biological barrier effect against Listeria monocytogenes in soil. (United States)

    Vivant, Anne-Laure; Garmyn, Dominique; Maron, Pierre-Alain; Nowak, Virginie; Piveteau, Pascal


    Understanding the ecology of pathogenic organisms is important in order to monitor their transmission in the environment and the related health hazards. We investigated the relationship between soil microbial diversity and the barrier effect against Listeria monocytogenes invasion. By using a dilution-to-extinction approach, we analysed the consequence of eroding microbial diversity on L. monocytogenes population dynamics under standardised conditions of abiotic parameters and microbial abundance in soil microcosms. We demonstrated that highly diverse soil microbial communities act as a biological barrier against L. monocytogenes invasion and that phylogenetic composition of the community also has to be considered. This suggests that erosion of diversity may have damaging effects regarding circulation of pathogenic microorganisms in the environment.

  17. How alkyl halide structure affects E2 and SN2 reaction barriers: E2 reactions are as sensitive as SN2 reactions. (United States)

    Rablen, Paul R; McLarney, Brett D; Karlow, Brandon J; Schneider, Jean E


    High-level electronic structure calculations, including a continuum treatment of solvent, are employed to elucidate and quantify the effects of alkyl halide structure on the barriers of SN2 and E2 reactions. In cases where such comparisons are available, the results of these calculations show close agreement with solution experimental data. Structural factors investigated include α- and β-methylation, adjacency to unsaturated functionality (allyl, benzyl, propargyl, α to carbonyl), ring size, and α-halogenation and cyanation. While the influence of these factors on SN2 reactivity is mostly well-known, the present study attempts to provide a broad comparison of both SN2 and E2 reactivity across many cases using a single methodology, so as to quantify relative reactivity trends. Despite the fact that most organic chemistry textbooks say far more about how structure affects SN2 reactions than about how it affects E2 reactions, the latter are just as sensitive to structural variation as are the former. This sensitivity of E2 reactions to structure is often underappreciated.

  18. Absolute Cross Sections for Proton Induced Reactions on 147,149Sm Below the Coulomb Barrier (United States)

    Gheorghe, I.; Filipescu, D.; Glodariu, T.; Bucurescu, D.; Cata-Danil, I.; Cata-Danil, G.; Deleanu, D.; Ghita, D.; Ivascu, M.; Lica, R.; Marginean, N.; Marginean, R.; Mihai, C.; Negret, A.; Sava, T.; Stroe, L.; Toma, S.; Sima, O.; Sin, M.


    Cross sections for 147,149Sm(p,n)147,149Eu and 147,149Sm(p, γ)148,150Eu were measured using the activation method. The results are compared to the predictions of the Hauser-Feshbach statistical model. Different γ-ray strength functions have been tested against the experimental values. In the case of 150Eu, in order to reproduce the experimental isomeric population cross sections, various scenarios for unknown branching ratios of certain discrete states have been discussed. The results provide constraints for the optical model parameters dedicated to this insufficiently known area of isotopes. Such cross sections for (p, γ) reactions at energies below the Coulomb barrier are valuable for p-process nucleosynthesis calculations.

  19. Breaching Biological Barriers: Protein Translocation Domains as Tools for Molecular Imaging and Therapy

    Directory of Open Access Journals (Sweden)

    Benjamin L. Franc


    Full Text Available The lipid bilayer of a cell presents a significant barrier for the delivery of many molecular imaging reagents into cells at target sites in the body. Protein translocation domains (PTDs are peptides that breach this barrier. Conjugation of PTDs to imaging agents can be utilized to facilitate the delivery of these agents through the cell wall, and in some cases, into the cell nucleus, and have potential for in vitro and in vivo applications. PTD imaging conjugates have included small molecules, peptides, proteins, DNA, metal chelates, and magnetic nanoparticles. The full potential of the use of PTDs in novel in vivo molecular probes is currently under investigation. Cells have been labeled in culture using magnetic nanoparticles derivatized with a PTD and monitored in vivo to assess trafficking patterns relative to cells expressing a target antigen. In vivo imaging of PTD-mediated gene transfer to cells of the skin has been demonstrated in living animals. Here we review several natural and synthetic PTDs that have evolved in the quest for easier translocation across biological barriers and the application of these peptide domains to in vivo delivery of imaging agents.

  20. One-and Two-Neutron Transfer Reactions in 11Be+208Pb and Mechanism of Lowering Fusion Barrier

    Institute of Scientific and Technical Information of China (English)

    WANG Ning; LI Zhu-Xia; WU Xi-Zhen; WANG Nan; SUN Xiu-Quan


    We study one-and two-neutron transfer reactions in 11Be+208Pb by using the quantum molecular dynamics model. We find that lowering about 1-2 MeV of the potential barrier of 208Pb for fusion is gained when two neutrons separated from 11Be enter into 208Pb. Whereas no significant change of potential barrier is found when only the halo neutron separated from 11Be enters into 208Pb. The dynamical interplay between suppression and enhancement effects on the fusion probability in reaction 11Be+208Pb stemming from the easy separation of halo neutron and the long extending of neutron distribution is discussed.

  1. Biologic Treatments for Sports Injuries II Think Tank-Current Concepts, Future Research, and Barriers to Advancement, Part 1: Biologics Overview, Ligament Injury, Tendinopathy. (United States)

    LaPrade, Robert F; Geeslin, Andrew G; Murray, Iain R; Musahl, Volker; Zlotnicki, Jason P; Petrigliano, Frank; Mann, Barton J


    Biologic therapies, including stem cells, platelet-rich plasma, growth factors, and other biologically active adjuncts, have recently received increased attention in the basic science and clinical literature. At the 2015 AOSSM Biologics II Think Tank held in Colorado Springs, Colorado, a group of orthopaedic surgeons, basic scientists, veterinarians, and other investigators gathered to review the state of the science for biologics and barriers to implementation of biologics for the treatment of sports medicine injuries. This series of current concepts reviews reports the summary of the scientific presentations, roundtable discussions, and recommendations from this think tank.

  2. Systematic investigations of deep sub-barrier fusion reactions using an adiabatic approach

    CERN Document Server

    Ichikawa, Takatoshi


    To describe fusion hindrance observed in fusion reactions at extremely low incident energies, I propose a novel extension of the standard CC model by introducing a damping factor that describes a smooth transition from sudden to adiabatic processes. I demonstrate the performance of this model by systematically investigating various deep sub-barrier fusion reactions. I extend the standard CC model by introducing a damping factor into the coupling matrix elements in the standard CC model. I adopt the Yukawa-plus-exponential (YPE) model as a basic heavy ion-ion potential, which is advantageous for a unified description of the one- and two-body potentials. For the purpose of these systematic investigations, I approximate the one-body potential with a third-order polynomial function based on the YPE model. Calculated fusion cross sections for the medium-heavy mass systems of $^{64}$Ni + $^{64}$Ni, $^{58}$Ni + $^{58}$Ni, and $^{58}$Ni + $^{54}$Fe, the medium-light mass systems of $^{40}$Ca + $^{40}$Ca, $^{48}$Ca + ...

  3. Sahara: Barrier or corridor? Nonmetric cranial traits and biological affinities of North African late Holocene populations. (United States)

    Nikita, Efthymia; Mattingly, David; Lahr, Marta Mirazón


    The Garamantes flourished in southwestern Libya, in the core of the Sahara Desert ~3,000 years ago and largely controlled trans-Saharan trade. Their biological affinities to other North African populations, including the Egyptian, Algerian, Tunisian and Sudanese, roughly contemporary to them, are examined by means of cranial nonmetric traits using the Mean Measure of Divergence and Mahalanobis D(2) distance. The aim is to shed light on the extent to which the Sahara Desert inhibited extensive population movements and gene flow. Our results show that the Garamantes possess distant affinities to their neighbors. This relationship may be due to the Central Sahara forming a barrier among groups, despite the archaeological evidence for extended networks of contact. The role of the Sahara as a barrier is further corroborated by the significant correlation between the Mahalanobis D(2) distance and geographic distance between the Garamantes and the other populations under study. In contrast, no clear pattern was observed when all North African populations were examined, indicating that there was no uniform gene flow in the region.

  4. Cutaneous reactions in nuclear, biological and chemical warfare

    Directory of Open Access Journals (Sweden)

    Arora Sandeep


    Full Text Available Nuclear, biological and chemical warfare have in recent times been responsible for an increasing number of otherwise rare dermatoses. Many nations are now maintaining overt and clandestine stockpiles of such arsenal. With increasing terrorist threats, these agents of mass destruction pose a risk to the civilian population. Nuclear and chemical attacks manifest immediately while biological attacks manifest later. Chemical and biological attacks pose a significant risk to the attending medical personnel. The large scale of anticipated casualties in the event of such an occurrence would need the expertise of all physicians, including dermatologists, both military and civilian. Dermatologists are uniquely qualified in this respect. This article aims at presenting a review of the cutaneous manifestations in nuclear, chemical and biological warfare and their management.

  5. A Universal Damping Mechanism of Quantum Vibrations in Deep Sub-Barrier Fusion Reactions

    CERN Document Server

    Ichikawa, Takatoshi


    We demonstrate the damping of quantum octupole vibrations near the touching point when two colliding nuclei approach each other in the mass-asymmetric $^{208}$Pb + $^{16}$O system, for which the strong fusion hindrance was clearly observed. We, for the first time, apply the random-phase approximation method to the heavy-mass asymmetric di-nuclear system to calculate the transition strength $B$(E3) as a function of the center-of-mass distance. The obtained $B$(E3) strengths are substantially damped near the touching point, because the single-particle wave functions of the two nuclei strongly mix with each other and a neck is formed. The energy-weighted sums of $B$(E3) are also strongly correlated with the damping factor which is phenomenologically introduced in the standard coupled-channel calculations to reproduce the fusion hindrance. This strongly indicates that the damping of the quantum vibrations universally occurs in the deep sub-barrier fusion reactions.

  6. Effects of Pt diffusion barrier layer on the interface reaction and electric properties of PZT film/Si ( 111 ) sample

    Institute of Scientific and Technical Information of China (English)

    ZHU, Yong-Fa(朱永法); CAO, Li-Li(曹立礼); YAN, Pei-Yu(阎培渝); LI, Long-Tu(李龙土); YI, Tao(易涛)


    The effects of the Pt diffusion barrier layer on the interface diffusion and reaction, crystallization, dielectric and ferroelectric properties of the PZT/Si(111) sample have been studied using XPS, AES and XRD techniques. The results indicate that the Pt diffusion barrier layer between the PZT layer and the Si substrate prohibits the formation of TiCx, TiSix and SiO2 species in the PZT layer. The Pt barrier layer also completely interrupts the diffusion of Si from the Si substrate into the PZT layer and impedes the diffusion of oxygen from air to the Si substrate greatly. Although the Pt layer can not prevent completely the diffusion and reaction between oxygen and silicon, it can prevent the formation of a stable SiO2 interface layer on the interface of PZT/Si. The Pt layer reacts with silicon to form PtSix species on the interface of Pt/Si, which can intensify the chemical binding strength between the Pt layer and the Si substrate. To play a good role as a diffusion barrier layer, the Pt barrier layer must be not thinner than 140 nm. The existence of the Pt layer not only promotes the crystallization of PZT layer to form a perovskite phase but also improves dielectric and ferroelectric performances of the PZT layer.

  7. Hot biological catalysis: isothermal titration calorimetry to characterize enzymatic reactions. (United States)

    Mazzei, Luca; Ciurli, Stefano; Zambelli, Barbara


    Isothermal titration calorimetry (ITC) is a well-described technique that measures the heat released or absorbed during a chemical reaction, using it as an intrinsic probe to characterize virtually every chemical process. Nowadays, this technique is extensively applied to determine thermodynamic parameters of biomolecular binding equilibria. In addition, ITC has been demonstrated to be able of directly measuring kinetics and thermodynamic parameters (kcat, KM, ΔH) of enzymatic reactions, even though this application is still underexploited. As heat changes spontaneously occur during enzymatic catalysis, ITC does not require any modification or labeling of the system under analysis and can be performed in solution. Moreover, the method needs little amount of material. These properties make ITC an invaluable, powerful and unique tool to study enzyme kinetics in several applications, such as, for example, drug discovery. In this work an experimental ITC-based method to quantify kinetics and thermodynamics of enzymatic reactions is thoroughly described. This method is applied to determine kcat and KM of the enzymatic hydrolysis of urea by Canavalia ensiformis (jack bean) urease. Calculation of intrinsic molar enthalpy (ΔHint) of the reaction is performed. The values thus obtained are consistent with previous data reported in literature, demonstrating the reliability of the methodology.

  8. The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface. (United States)

    Ping, Yuan; Nielsen, Robert J; Goddard, William A


    How to efficiently oxidize H2O to O2 (oxygen evolution reaction, OER) in photoelectrochemical cells (PEC) is a great challenge due to its complex charge transfer process, high overpotential, and corrosion. So far no OER mechanism has been fully explained atomistically with both thermodynamic and kinetics. IrO2 is the only known OER catalyst with both high catalytic activity and stability in acidic conditions. This is important because PEC experiments often operate at extreme pH conditions. In this work, we performed first-principles calculations integrated with implicit solvation at constant potentials to examine the detailed atomistic reaction mechanism of OER at the IrO2 (110) surface. We determined the surface phase diagram, explored the possible reaction pathways including kinetic barriers, and computed reaction rates based on the microkinetic models. This allowed us to resolve several long-standing puzzles about the atomistic OER mechanism.

  9. Multinucleon transfer reactions for the sup 50 Ti+ sup 93 Nb system at sub- and near-barrier energies

    Energy Technology Data Exchange (ETDEWEB)

    Kim, H.J.; Gomez del Campo, J.; Shapira, D.; Stelson, P.H. (Oak Ridge National Lab., TN (USA)); Napoli, D.; Scarlassara, F. (Istituto Nazionale di Fisica Nucleare, Legnaro (Italy). Lab. Nazionale di Legnaro); D' Onofrio, A. (Istituto Nazionale di Fisica Nucleare, Naples (Italy)); Wieleczko, J.P. (Oak Ridge National Lab., TN (USA) CEA Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France))


    A significant yield of multinucleon-transfer products is observed at back angles in quasielastic reactions between {sup 50}Ti and {sup 93}Nb at sub- and near-barrier energies. A variety of nuclidic species that require transfers of up to four nucleons are observed for E{sub c.m.} {ge} 103.9 MeV. The internuclear separation distance where the multinucleon-transfer products first emerge nearly coincides with the closest approach distance of the experimentally established fusion threshold energy, indicating a common origin for the fusion enhancement and multinucleon-transfer reactions.

  10. Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions. (United States)

    Van der Mynsbrugge, Jeroen; De Ridder, Jeroen; Hemelsoet, Karen; Waroquier, Michel; Van Speybroeck, Veronique


    The methylation of ethene, propene, and trans-2-butene on zeolites H-ZSM-58 (DDR), H-ZSM-22 (TON), and H-ZSM-5 (MFI) is studied to elucidate the particular influence of topology on the kinetics of zeolite-catalyzed reactions. H-ZSM-58 and H-ZSM-22 are found to display overall lower methylation rates compared to H-ZSM-5 and also different trends in methylation rates with increasing alkene size. These variations may be rationalized based on a decomposition of the free-energy barriers into enthalpic and entropic contributions, which reveals that the lower methylation rates on H-ZSM-58 and H-ZSM-22 have virtually opposite reasons. On H-ZSM-58, the lower methylation rates are caused by higher enthalpy barriers, owing to inefficient stabilization of the reaction intermediates in the large cage-like pores. On the other hand, on H-ZSM-22, the methylation rates mostly suffer from higher entropy barriers, because excessive entropy losses are incurred inside the narrow-channel structure. These results show that the kinetics of crucial elementary steps hinge on the balance between proper stabilization of the reaction intermediates inside the zeolite pores and the resulting entropy losses. These fundamental insights into their inner workings are indispensable for ultimately selecting or designing better zeolite catalysts.

  11. A biological interpretation of transient anomalous subdiffusion. II. Reaction kinetics. (United States)

    Saxton, Michael J


    Reaction kinetics in a cell or cell membrane is modeled in terms of the first passage time for a random walker at a random initial position to reach an immobile target site in the presence of a hierarchy of nonreactive binding sites. Monte Carlo calculations are carried out for the triangular, square, and cubic lattices. The mean capture time is expressed as the product of three factors: the analytical expression of Montroll for the capture time in a system with a single target and no binding sites; an exact expression for the mean escape time from the set of lattice points; and a correction factor for the number of targets present. The correction factor, obtained from Monte Carlo calculations, is between one and two. Trapping may contribute significantly to noise in reaction rates. The statistical distribution of capture times is obtained from Monte Carlo calculations and shows a crossover from power-law to exponential behavior. The distribution is analyzed using probability generating functions; this analysis resolves the contributions of the different sources of randomness to the distribution of capture times. This analysis predicts the distribution function for a lattice with perfect mixing; deviations reflect imperfect mixing in an ordinary random walk.

  12. Assessment of solid reactive mixtures for the development of biological permeable reactive barriers. (United States)

    Pagnanelli, Francesca; Viggi, Carolina Cruz; Mainelli, Sara; Toro, Luigi


    Solid reactive mixtures were tested as filling material for the development of biological permeable reactive barriers for the treatment of heavy metals contaminated waters. Mixture selection was performed by taking into account the different mechanisms operating in sulphate and cadmium removal with particular attention to bioprecipitation and sorption onto the organic matrices in the mixtures. Suspensions of eight reactive mixtures were tested for sulphate removal (initial concentration 3 g L(-1)). Each mixture was made up of four main functional components: a mix of organic sources for bacterial growth, a neutralizing agent, a porous medium and zero-valent iron. The best mixture among the tested ones (M8: 6% leaves, 9% compost, 3% zero-valent iron, 30% silica sand, 30% perlite, 22% limestone) presented optimal conditions for SRB growth (pH 7.8 +/- 0.1; E(h)= -410 +/- 5 mV) and 83% sulphate removal in 22 days (25% due to bioreduction, 32% due to sorption onto compost and 20% onto leaves). M8 mixture allowed the complete abatement of cadmium with a significant contribution of sorption over bioprecipitation (6% Cd removal due to SRB activity). Sorption properties, characterised by potentiometric titrations and related modelling, were mainly due to carboxylic sites of organic components used in reactive mixtures.

  13. Microscopic approach of molecular dynamics. Applications to reactions near the barrier; Approches microscopiques de la dynamique nucleaire. Applications aux reactions autour de la barriere

    Energy Technology Data Exchange (ETDEWEB)

    Simenel, C.; Avez, B. [CEA Saclay, Dept. d' Astrophysique, de Physique des Particules de Physique Nucleaire et de l' Instrumentation Associee (DSM/DAPNIA/SPhN), 91- Gif sur Yvette (France); Lacroix, D. [GANIL, 14 - Caen (France)


    This lecture introduces several microscopic approaches to nuclear dynamics. Our goal is to provide a good description of low energy heavy ions collisions. We study both the formalism and the practical application of the time-dependent Hartree-Fock (TDHF) theory. The TDHF approach gives a mean field dynamics of the system under the assumption of independent particles. As an example, we study the fusion of both spherical and deformed nuclei with TDHF. We also show that nucleon transfer may occur between nuclei below the barrier. These studies allow us to specify the field of applications of TDHF in one hand, and, in the other hand, its intrinsic limitations, as for instance the fact that there is no fusion by tunnel effect with TDHF. It is then important to get rid of the independent particle assumption. We finally present some approaches to go beyond TDHF, including for instance pairing and/or collision term between nucleons, though only few realistic applications have been performed so far. (authors)

  14. Multinucleon transfer in O,1816,19F+208Pb reactions at energies near the fusion barrier (United States)

    Rafferty, D. C.; Dasgupta, M.; Hinde, D. J.; Simenel, C.; Simpson, E. C.; Williams, E.; Carter, I. P.; Cook, K. J.; Luong, D. H.; McNeil, S. D.; Ramachandran, K.; Vo-Phuoc, K.; Wakhle, A.


    Background: Nuclear reactions are complex, involving collisions between composite systems where many-body dynamics determines outcomes. Successful models have been developed to explain particular reaction outcomes in distinct energy and mass regimes, but a unifying picture remains elusive. The irreversible transfer of kinetic energy from the relative motion of the collision partners to their internal states, as is known to occur in deep inelastic collisions, has yet to be successfully incorporated explicitly into fully quantal reaction models. The influence of these processes on fusion is not yet quantitatively understood. Purpose: To investigate the population of high excitation energies in transfer reactions at sub-barrier energies, which are precursors to deep inelastic processes, and their dependence on the internuclear separation. Methods: Transfer probabilities and excitation energy spectra have been measured in collisions of O,1816,19F+208Pb , at various energies below and around the fusion barrier, by detecting the backscattered projectile-like fragments in a Δ E -E telescope. Results: The relative yields of different transfer outcomes are strongly driven by Q values, but change with the internuclear separation. In 16O+208Pb , single nucleon transfer dominates, with a strong contribution from -2 p transfer close to the Coulomb barrier, though this channel becomes less significant in relation to the -2 p 2 n transfer channel at larger separations. For 18O+208Pb , the -2 p 2 n channel is the dominant charge transfer mode at all separations. In the reactions with 19F,-3 p 2 n transfer is significant close to the barrier, but falls off rapidly with energy. Multinucleon transfer processes are shown to lead to high excitation energies (up to ˜15 MeV), which is distinct from single nucleon transfer modes which predominantly populate states at low excitation energy. Conclusions: Kinetic energy is transferred into internal excitations following transfer, with this

  15. The Enzymology of Organic Transformations: A Survey of Name Reactions in Biological Systems. (United States)

    Lin, Chia-I; McCarty, Reid M; Liu, Hung-Wen


    Chemical reactions that are named in honor of their true, or at least perceived, discoverers are known as "name reactions". This Review is a collection of biological representatives of named chemical reactions. Emphasis is placed on reaction types and catalytic mechanisms that showcase both the chemical diversity in natural product biosynthesis as well as the parallels with synthetic organic chemistry. An attempt has been made, whenever possible, to describe the enzymatic mechanisms of catalysis within the context of their synthetic counterparts and to discuss the mechanistic hypotheses for those reactions that are currently active areas of investigation. This Review has been categorized by reaction type, for example condensation, nucleophilic addition, reduction and oxidation, substitution, carboxylation, radical-mediated, and rearrangements, which are subdivided by name reactions.

  16. Reconciling transition path time and rate measurements in reactions with large entropic barriers (United States)

    Makarov, Dmitrii E.


    Recent experiments and simulation studies showed that protein/DNA folding barriers inferred from folding rates or from potentials of mean force are often much higher than the barriers estimated from the distributions of transition path times. Here a toy model is used to explain a possible origin of this effect: It is shown that when the transition in question involves an entropic barrier, the one-dimensional Langevin model commonly used to interpret experimental data, while adequately predicting the transition rate, fails to describe the properties of the subset of the trajectories that form the transition path ensemble; the latter may still be describable in terms of a one-dimensional model, but with a different potential, just as observed experimentally.

  17. Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fields

    CERN Document Server

    Craven, Galen T; Hernandez, Rigoberto


    When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barrier- becomes time-dependent. We show that for periodic forcing the rate of barrier crossing can be determined through stability analysis of the non-autonomous transition state. Specifically, strong agreement is observed between the difference in the Floquet exponents describing stability of the transition state trajectory, which defines a recrossing-free dividing surface [G. T. Craven, T. Bartsch, and R. Hernandez, Phys. Rev. E 89, 040801(R) (2014)], and the rates calculated by simulation of ensembles of trajectories. This result opens the possibility to extract rates directly from the intrinsic stability of the transition state, even when it is time-dependent, without requiring a numerically-expensive simulation of the long-time dynamics of a large ensemble of trajectories.

  18. Microwave-Mediated Hetero Diels-Alder reaction: Synthesis of biologically active compounds


    D’Aurizio, Antonio


    Heterocyclic compounds represent almost two-thirds of all the known organic compounds: they are widely distributed in nature and play a key role in a huge number of biologically important molecules including some of the most significant for human beings. A powerful tool for the synthesis of such compounds is the hetero Diels-Alder reaction (HDA), that involve a [4+2] cycloaddition reaction between heterodienes and suitable dienophiles. Among heterodienes to be used in such six-membered ...

  19. Challenges in describing nuclear reactions outcomes at near-barrier energies (United States)

    Dasgupta, M.; Simpson, E. C.; Kalkal, S.; Cook, K. J.; Carter, I. P.; Hinde, D. J.; Luong, D. H.


    The properties of light nuclei such as 6Li, 7Li, 9Be and 12C, and their reaction outcomes are known to be strongly influenced by their underlying α-cluster structure. Reaction models do not yet exist to allow accurate predictions of outcomes following a collision of these nuclei with another nucleus. As a result, reaction models within GEANT, and nuclear fusion models do not accurately describe measured products or cross sections. Recent measurements at the Australian National University have shown new reaction modes that lead to breakup of 6Li, 7Li into lighter clusters, again presenting a further challenge to current models. The new observations and subsequent model developments will impact on accurate predictions of reaction outcomes of 12C - a three α-cluster nucleus – that is used in heavy ion therapy.

  20. Positional information and reaction-diffusion: two big ideas in developmental biology combine. (United States)

    Green, Jeremy B A; Sharpe, James


    One of the most fundamental questions in biology is that of biological pattern: how do the structures and shapes of organisms arise? Undoubtedly, the two most influential ideas in this area are those of Alan Turing's 'reaction-diffusion' and Lewis Wolpert's 'positional information'. Much has been written about these two concepts but some confusion still remains, in particular about the relationship between them. Here, we address this relationship and propose a scheme of three distinct ways in which these two ideas work together to shape biological form.

  1. Elastic scattering and transfer reactions for the system 7Be + 58Ni at Coulomb barrier energies (United States)

    Mazzocco, M.; Torresi, D.; Acosta, L.; Boiano, A.; Boiano, C.; Glodariu, T.; Guglielmetti, A.; Keeley, N.; La Commara, M.; Lay, J. A.; Martel, I.; Mazzocchi, C.; Molini, P.; Parascandolo, C.; Parkar, V. V.; Pierroutsakou, D.; Romoli, M.; Rusek, K.; Sanchez-Benitez, A. M.; Sandoli, M.; Signorini, C.; Silvestri, R.; Soramel, F.; Strano, E.; Stroe, L.


    We investigated the reaction induced by the Radioactive Ion Beam 7Be on the closed proton shell nucleus 58Ni at 22.0 MeV bombarding energy. The 7Be beam was produced by means of the in-flight technique with the facility EXOTIC at INFN-LNL (Italy). Charged reaction products were mass and charge identified in a rather wide angular range and their energy distributions were analyzed to infer some information on the production mechanism. The relevance of direct processes, especially 3He- and 4He-stripping, as well as compound nucleus reactions is critically reviewed.

  2. Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights

    Energy Technology Data Exchange (ETDEWEB)

    Mussard, Bastien, E-mail: [Sorbonne Universités, UPMC Univ Paris 06, Institut du Calcul et de la Simulation, F-75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); Reinhardt, Peter; Toulouse, Julien, E-mail: [Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); Ángyán, János G. [CRM2, Institut Jean Barriol, Université de Lorraine, F-54506 Vandoeuvre-lés-Nancy (France); CRM2, Institut Jean Barriol, CNRS, F-54506 Vandoevre-lés-Nancy (France)


    We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Szabo and Ostlund [J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism, provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse et al., J. Chem. Phys. 135, 084119 (2011)], this works confirms range-separated RPAx-SO2 as a promising method for general chemical applications.

  3. Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights

    CERN Document Server

    Mussard, Bastien; Angyan, Janos; Toulouse, Julien


    We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Sz-abo and Ostlund [A. Szabo and N. S. Ostlund, J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism, provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. {\\'A}ngy{\\'a}n, J. Chem. Phys. 135, 084119 (2011)], this works confirms...

  4. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies. (United States)

    Karton, Amir; Goerigk, Lars


    Accurate barrier heights are obtained for the 26 pericyclic reactions in the BHPERI dataset by means of the high-level Wn-F12 thermochemical protocols. Very often, the complete basis set (CBS)-type composite methods are used in similar situations, but herein it is shown that they in fact result in surprisingly large errors with root mean square deviations (RMSDs) of about 2.5 kcal mol(-1). In comparison, other composite methods, particularly G4-type and estimated coupled cluster with singles, doubles, and quasiperturbative triple excitations [CCSD(T)/CBS] approaches, show deviations well below the chemical-accuracy threshold of 1 kcal mol(-1). With the exception of SCS-MP2 and the herein newly introduced MP3.5 approach, all other tested Møller-Plesset perturbative procedures give poor performance with RMSDs of up to 8.0 kcal mol(-1). The finding that CBS-type methods fail for barrier heights of these reactions is unexpected and it is particularly troublesome given that they are often used to obtain reference values for benchmark studies. Significant differences are identified in the interpretation and final ranking of density functional theory (DFT) methods when using the original CBS-QB3 rather than the new Wn-F12 reference values for BHPERI. In particular, it is observed that the more accurate Wn-F12 benchmark results in lower statistical errors for those methods that are generally considered to be robust and accurate. Two examples are the PW6B95-D3(BJ) hybrid-meta-general-gradient approximation and the PWPB95-D3(BJ) double-hybrid functionals, which result in the lowest RMSDs of the entire DFT study (1.3 and 1.0 kcal mol(-1), respectively). These results indicate that CBS-QB3 should be applied with caution in computational modeling and benchmark studies involving related systems.

  5. Monitoring Chemical and Biological Electron Transfer Reactions with a Fluorogenic Vitamin K Analogue Probe. (United States)

    Belzile, Mei-Ni; Godin, Robert; Durantini, Andrés M; Cosa, Gonzalo


    We report herein the design, synthesis, and characterization of a two-segment fluorogenic analogue of vitamin K, B-VKQ, prepared by coupling vitamin K3, also known as menadione (a quinone redox center), to a boron-dipyrromethene (BODIPY) fluorophore (a lipophilic reporter segment). Oxidation-reduction reactions, spectroelectrochemical studies, and enzymatic assays conducted in the presence of DT-diaphorase illustrate that the new probe shows reversible redox behavior on par with that of vitamin K, provides a high-sensitivity fluorescence signal, and is compatible with biological conditions, opening the door to monitor remotely (i.e., via imaging) redox processes in real time. In its oxidized form, B-VKQ is non-emissive, while upon reduction to the hydroquinone form, B-VKQH2, BODIPY fluorescence is restored, with emission quantum yield values of ca. 0.54 in toluene. Density functional theory studies validate a photoinduced electron transfer intramolecular switching mechanism, active in the non-emissive quinone form and deactivated upon reduction to the emissive dihydroquinone form. Our results highlight the potential of B-VKQ as a fluorogenic probe to study electron transfer and transport in model systems and biological structures with optimal sensitivity and desirable chemical specificity. Use of such a probe may enable a better understanding of the role that vitamin K plays in biological redox reactions ubiquitous in key cellular processes, and help elucidate the mechanism and pathological significance of these reactions in biological systems.

  6. Electron spin interactions in chemistry and biology fundamentals, methods, reactions mechanisms, magnetic phenomena, structure investigation

    CERN Document Server

    Likhtenshtein, Gertz


    This book presents the versatile and pivotal role of electron spin interactions in nature. It provides the background, methodologies and tools for basic areas related to spin interactions, such as spin chemistry and biology, electron transfer, light energy conversion, photochemistry, radical reactions, magneto-chemistry and magneto-biology. The book also includes an overview of designing advanced magnetic materials, optical and spintronic devices and photo catalysts. This monograph appeals to scientists and graduate students working in the areas related to spin interactions physics, biophysics, chemistry and chemical engineering.

  7. Stochastic semi-classical description of sub-barrier fusion reactions

    Directory of Open Access Journals (Sweden)

    Ayik Sakir


    Full Text Available A semi-classical method that incorporates the quantum effects of the low-lying vibrational modes is applied to fusion reactions. The quantum effect is simulated by stochastic sampling of initial zero-point fluctuations of the surface modes. In this model, dissipation of the relative energy into non-collective excitations of nuclei can be included straightforwardly. The inclusion of dissipation is shown to increase the agreement with the fusion cross section data of Ni isotopes.

  8. Analysis of heavy-ion fusion reactions at extreme sub-barrier energies using the proximity formalism (United States)

    Ghodsi, O. N.; Gharaei, R.


    The recent measured values of the fusion excitation functions of the heavy-ion colliding systems 28Si+100Mo, 58Ni+54Fe, and 64Ni+64Ni are investigated using the original version of the proximity formalism. The fusion cross sections are calculated based on the coupled-channels approach, including couplings to the low-lying 2+ and 3- states in both target and projectile nuclei. The comparison between the calculated and the measured values of the fusion excitation functions indicates that the potential Prox.77 needs to be modified considerably at sub-barrier energies. In the present study, the role of the surface energy coefficient γ and also the temperature T of the compound nucleus in nuclear potential and fusion cross section has been explored for our colliding systems. Moreover, the mutual and the multiphonon excitations of the lowest 2+ and 3- states are considered in the coupled-channels calculations. It is demonstrated that the potential Prox.77 with these corrective effects can reproduce the experimental data of the fusion cross section, the S factor and the logarithmic derivative for fusion reactions 28Si+100Mo, 58Ni+54Fe, and 64Ni+64Ni with good accuracy especially at below-barrier energies.

  9. Measurements of Sub-Barrier Transfer Yields in SULFUR-32 + NIOBIUM-93, MOLYBDENUM(98,100) Reactions at 180 Degrees (United States)

    Roberts, Roland Blaine


    The Rochester RMS was used to measure excitation functions for 180^circ sub -barrier one- and two-neutron pickup reactions for E _{rm lab} final states were not identified. The RMS technique was chosen for its self-normalizing property which makes obtaining absolute cross sections straightforward. The distorted-wave Born-approximation (DWBA) computer code scPTOLEMY was used to obtain quantal predictions of the one-neutron pickup yields. The calculations were performed for several final states and summed (using the appropriate spectroscopic factors) to estimate the total quasi-elastic transfer yield. P scTOLEMY over-predicted the yield in each system by a factor of 2-3. Since DWBA calculations for heavy-ion reactions are known to have difficulty reproducing experimentally measured yields within a factor of two, this discrepancy is not surprising. Although the absolute yields were not reproduced by the calculations, the shape of the excitation function is well reproduced. No calculations were performed for two-neutron transfer due to the lack of reliable spectroscopic factors. The transfer probabilities are obtained directly from these measurements. Distances of closest approach were calculated using a proximity potential. The slopes of transfer probability vs distance of closest approach are in good agreement with the predictions obtained from semi-classical theory using binding energies, indicating the absence of a "slope anomaly." This is consistent with the prediction that diffractive effects, which may distort the measured slope, are minimized at backward angles and sub-barrier energies--the precise conditions under which these measurements were performed. Angle-integrated transfer cross sections were derived from the measured transfer probabilities by assuming the ions follow Rutherford trajectories. These derived yields are consistent with the hypothesis that fusion enhancements in previously measured fusion yields for the ^ {32}S + ^{98,100} Mo systems are

  10. Modeling of S-Nitrosothiol-Thiol Reactions of Biological Significance: HNO Production by S-Thiolation Requires a Proton Shuttle and Stabilization of Polar Intermediates. (United States)

    Ivanova, Lena V; Cibich, Daniel; Deye, Gregory; Talipov, Marat R; Timerghazin, Qadir K


    Nitroxyl (HNO), a reduced form of the important gasotransmitter nitric oxide, exhibits its own unique biological activity. A possible biological pathway of HNO formation is the S-thiolation reaction between thiols and S-nitrosothiols (RSNOs). Our density functional theory (DFT) calculations suggested that S-thiolation proceeds through a proton transfer from the thiol to the RSNO nitrogen atom, which increases electrophilicity of the RSNO sulfur, followed by nucleophilic attack by thiol, yielding a charge-separated zwitterionic intermediate structure RSS(+) (R)N(H)O(-) (Zi), which decomposes to yield HNO and disulfide RSSR. In the gas phase, the proton transfer and the S-S bond formation are asynchronous, resulting in a high activation barrier (>40 kcal mol(-1) ), making the reaction infeasible. However, the barrier can decrease below the S-N bond dissociation energy in RSNOs (≈30 kcal mol(-1) ) upon transition into an aqueous environment that stabilizes Zi and provides a proton shuttle to synchronize the proton transfer and the S-S bond formation. These mechanistic features suggest that S-thiolation can easily lend itself to enzymatic catalysis and thus can be a possible route of endogenous HNO production.

  11. Molecular biology of the blood-brain and the blood-cerebrospinal fluid barriers: similarities and differences

    Directory of Open Access Journals (Sweden)

    Redzic Zoran


    Full Text Available Abstract Efficient processing of information by the central nervous system (CNS represents an important evolutionary advantage. Thus, homeostatic mechanisms have developed that provide appropriate circumstances for neuronal signaling, including a highly controlled and stable microenvironment. To provide such a milieu for neurons, extracellular fluids of the CNS are separated from the changeable environment of blood at three major interfaces: at the brain capillaries by the blood-brain barrier (BBB, which is localized at the level of the endothelial cells and separates brain interstitial fluid (ISF from blood; at the epithelial layer of four choroid plexuses, the blood-cerebrospinal fluid (CSF barrier (BCSFB, which separates CSF from the CP ISF, and at the arachnoid barrier. The two barriers that represent the largest interface between blood and brain extracellular fluids, the BBB and the BCSFB, prevent the free paracellular diffusion of polar molecules by complex morphological features, including tight junctions (TJs that interconnect the endothelial and epithelial cells, respectively. The first part of this review focuses on the molecular biology of TJs and adherens junctions in the brain capillary endothelial cells and in the CP epithelial cells. However, normal function of the CNS depends on a constant supply of essential molecules, like glucose and amino acids from the blood, exchange of electrolytes between brain extracellular fluids and blood, as well as on efficient removal of metabolic waste products and excess neurotransmitters from the brain ISF. Therefore, a number of specific transport proteins are expressed in brain capillary endothelial cells and CP epithelial cells that provide transport of nutrients and ions into the CNS and removal of waste products and ions from the CSF. The second part of this review concentrates on the molecular biology of various solute carrier (SLC transport proteins at those two barriers and underlines

  12. Knowledge, perception, practices and barriers of healthcare professionals in Bosnia and Herzegovina towards adverse drug reaction reporting and pharmacovigilance

    Directory of Open Access Journals (Sweden)

    Maša Amrain


    Full Text Available Introduction: Pharmacovigilance is an arm of patient care. No one wants to harm patients, but unfortunately any medicine will sometimes do just this. Underreporting of adverse drug reactions by healthcare professionals is a major problem in many countries. In order to determine whether our pharmacovigilance system could be improved, and identify reasons for under-reporting, a study to investigate the role of health care professionals in adverse drug reaction (ADR reporting was performed.Methods: A pretested questionnaire comprising of 20 questions was designed for assessment of knowledge, perceptions, practice and barriers toward ADR reporting on a random sample of 1000 healthcare professionals in Bosnia and Herzegovina.Results: Of the 1000 respondents, 870 (87% completed the questionnaire. The survey showed that 62.9% health care professionals would report ADR to the Agency for Medicinal Products and Medical Device of Bosnia and Herzegovina (ALMBIH. Most of surveyed respondents has a positive perception towards ADR reporting, and believes that this is part of their professional and legal obligation, and they also recognize the importance of reporting adverse drug reactions. Only small percent (15.4% of surveyed health care professionals reported adverse drug reaction.Conclusions: The knowledge of ADRs and how to report them is inadequate among health care professionals. Perception toward ADR reporting was positive, but it is not reflected in the actual practice of ADRs, probably because of little experience and knowledge regarding pharmacovigilance. Interventions such as education and training, focusing on the aims of pharmacovigilance, completing the ADR form and clarifying the reporting criteria are strongly recommended.

  13. Nonenzymatic Reactions above Phospholipid Surfaces of Biological Membranes: Reactivity of Phospholipids and Their Oxidation Derivatives. (United States)

    Solís-Calero, Christian; Ortega-Castro, Joaquín; Frau, Juan; Muñoz, Francisco


    Phospholipids play multiple and essential roles in cells, as components of biological membranes. Although phospholipid bilayers provide the supporting matrix and surface for many enzymatic reactions, their inherent reactivity and possible catalytic role have not been highlighted. As other biomolecules, phospholipids are frequent targets of nonenzymatic modifications by reactive substances including oxidants and glycating agents which conduct to the formation of advanced lipoxidation end products (ALEs) and advanced glycation end products (AGEs). There are some theoretical studies about the mechanisms of reactions related to these processes on phosphatidylethanolamine surfaces, which hypothesize that cell membrane phospholipids surface environment could enhance some reactions through a catalyst effect. On the other hand, the phospholipid bilayers are susceptible to oxidative damage by oxidant agents as reactive oxygen species (ROS). Molecular dynamics simulations performed on phospholipid bilayers models, which include modified phospholipids by these reactions and subsequent reactions that conduct to formation of ALEs and AGEs, have revealed changes in the molecular interactions and biophysical properties of these bilayers as consequence of these reactions. Then, more studies are desirable which could correlate the biophysics of modified phospholipids with metabolism in processes such as aging and diseases such as diabetes, atherosclerosis, and Alzheimer's disease.

  14. Luciferase Genes as Reporter Reactions: How to Use Them in Molecular Biology? (United States)

    Cevenini, L; Calabretta, M M; Calabria, D; Roda, A; Michelini, E


    : The latest advances in molecular biology have made available several biotechnological tools that take advantage of the high detectability and quantum efficiency of bioluminescence (BL), with an ever-increasing number of novel applications in environmental, pharmaceutical, food, and forensic fields. Indeed, BL proteins are being used to develop ultrasensitive binding assays and cell-based assays, thanks to their high detectability and to the availability of highly sensitive BL instruments. The appealing aspect of molecular biology tools relying on BL reactions is their general applicability in both in vitro assays, such as cell cultures or purified proteins, and in vivo settings, such as in whole-animal BL imaging. The aim of this chapter is to provide the reader with an overview of state-of-the-art bioluminescent tools based on luciferase genes, highlighting molecular biology strategies that have been applied so far, together with some selected examples.

  15. A multilayer ΔE-E R telescope for breakup reactions at energies around the Coulomb barrier (United States)

    Ma, Nan-Ru; Lin, Cheng-Jian; Wang, Jian-Song; Yang, Lei; Wang, Dong-Xi; Zheng, Lei; Xu, Shi-Wei; Sun, Li-Jie; Jia, Hui-Ming; Ma, Jun-Bing; Ma, Peng; Jin, Shi-Lun; Bai, Zhen; Yang, Yan-Yun; Xu, Xin-Xing; Zhang, Gao-Long; Yang, Feng; He, Jian-Jun; Zhang, Huan-Qiao; Liu, Zu-Hua


    The breakup reactions of weakly-bound nuclei at energies around the Coulomb barrier and the corresponding coupling effect on the other reaction channels are hot topics nowadays. To overcome the difficulty in identifying both heavier and lighter fragments simultaneously, a new kind of ionization-chamber based detector telescope has been designed and manufactured. It consists of a PCB ionization chamber and three different thickness silicon detectors installed inside the chamber, which form a multilayer ΔE-E R telescope. The working conditions were surveyed by using an α source. An in-beam test experiment shows that the detector has good particle identification for heavy particles like 17F and 16O as well as light particles like protons and alpha particles. The measured quasi-elastic scattering angular distribution and the related discussions for 17F+208Pb are presented. Supported by National Key Basic Research Development Program of China (2013CB834404) and National Natural Science Foundation of China (11375268, 11475263, U1432127, U1432246).

  16. A Method for Decomposition of the Basic Reaction of Biological Macromolecules into Exponential Components (United States)

    Barabash, Yu. M.; Lyamets, A. K.


    The structural and dynamical properties of biological macromolecules under non-equilibrium conditions determine the kinetics of their basic reaction to external stimuli. This kinetics is multiexponential in nature. This is due to the operation of various subsystems in the structure of macromolecules, as well as the effect of the basic reaction on the structure of macromolecules. The situation can be interpreted as a manifestation of the stationary states of macromolecules, which are represented by monoexponential components of the basic reaction (Monod-Wyman-Changeux model) Monod et al. (J Mol Cell Biol 12:88-118, 1965). The representation of multiexponential kinetics of the basic reaction in the form of a sum of exponential functions (A(t)={sum}_{i=1}^n{a}_i{e}^{-{k}_it}) is a multidimensional optimization problem. To solve this problem, a gradient method of optimization with software determination of the amount of exponents and reasonable calculation time is developed. This method is used to analyze the kinetics of photoinduced electron transport in the reaction centers (RC) of purple bacteria and the fluorescence induction in the granum thylakoid membranes which share a common function of converting light energy.

  17. On the biologic role of the reaction of NO with oxidized cytochrome c oxidase. (United States)

    Antunes, Fernando; Boveris, Alberto; Cadenas, Enrique


    The inhibition of cytochrome c oxidase (CcOX) by nitric oxide (NO) is analyzed with a mathematical model that simulates the metabolism in vivo. The main results were the following: (a) We derived novel equations for the catalysis of CcOX that can be used to predict CcOX inhibition in any tissue for any [NO] or [O(2)]; (b) Competitive inhibition (resulting from the reversible binding of NO to reduced CcOX) emerges has the sole relevant component of CcOX inhibition under state 3 in vivo; (c) In state 4, contribution of uncompetitive inhibition (resulting from the reaction of oxidized CcOX with NO) represents a significant nonmajority fraction of inhibition, being favored by high [O(2)]; and (d) The main biologic role of the reaction between NO and oxidized CcOX is to consume NO. By reducing [NO], this reaction stimulates, rather than inhibits, respiration. Finally, we propose that the biologic role of NO as an inhibitor of CcOX is twofold: in state 4, it avoids an excessive buildup of mitochondrial membrane potential that triggers rapid production of oxidants, and in state 3, increases the efficiency of oxidative phosphorylation by increasing the ADP/O ratio, supporting the therapeutic use of NO in situations in which mitochondria are dysfunctional.

  18. Slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds: the importance of intrinsic barriers. (United States)

    Waidmann, Christopher R; Zhou, Xin; Tsai, Erin A; Kaminsky, Werner; Hrovat, David A; Borden, Weston Thatcher; Mayer, James M


    Reactions are described that interconvert vanadium(IV) oxo-hydroxo complexes [V(IV)O(OH)(R(2)bpy)(2)]BF(4) (1a-c) and vanadium(V) dioxo complexes [V(V)O(2)(R(2)bpy)(2)]BF(4) (2a-c) [R(2)bpy = 4,4'-di-tert-butyl-2,2'-bipyridine ((t)Bu(2)bpy), a; 4,4'-dimethyl-2,2'-bipyridine (Me(2)bpy), b; 2,2'-bipyridine (bpy), c]. These are rare examples of pairs of isolated, sterically unencumbered, first-row metal-oxo/hydroxo complexes that differ by a hydrogen atom (H(+) + e(-)). The V(IV)-(t)Bu(2)bpy derivative 1a has a useful (1)H NMR spectrum, despite being paramagnetic. Complex 2a abstracts H(*) from organic substrates with weak O-H and C-H bonds, converting 2,6-(t)Bu(2)-4-MeO-C(6)H(2)OH (ArOH) and 2,2,6,6-tetramethyl-N-hydroxypiperidine (TEMPOH) to their corresponding radicals ArO(*) and TEMPO, hydroquinone to benzoquinone, and dihydroanthracene to anthracene. The equilibrium constant for 2a + ArOH 1a + ArO(*) is (4 +/- 2) x 10(-3), implying that the VO-H bond dissociation free energy (BDFE) is 70.6 +/- 1.2 kcal mol(-1). Consistent with this value, 1a is oxidized by 2,4,6-(t)Bu(3)C(6)H(2)O(*). All of these reactions are surprisingly slow, typically occurring over hours at ambient temperatures. The net hydrogen-atom pseudo-self-exchange 1a + 2b 2a + 1b, using the (t)Bu- and Me-bpy substituents as labels, also occurs slowly, with k(se) = 1.3 x 10(-2) M(-1) s(-1) at 298 K, DeltaH(double dagger) = 15 +/- 2 kcal mol(-1), and DeltaS(double dagger) = 16 +/- 5 cal mol(-1) K. Using this k(se) and the BDFE, the vanadium reactions are shown to follow the Marcus cross relation moderately well, with calculated rate constants within 10(2) of the observed values. The vanadium self-exchange reaction is ca. 10(6) slower than that for the related Ru(IV)O(py)(bpy)(2)(2+)/Ru(III)OH(py)(bpy)(2)(2+) self-exchange. The origin of this dramatic difference has been probed with DFT calculations on the self-exchange reactions of 1c + 2c and on monocationic ruthenium complexes with pyrrolate or

  19. Delivery of Biologics Across the Blood-Brain Barrier Through Nanoencapsulation

    DEFF Research Database (Denmark)

    Bruun, Jonas

    Drug delivery through nanoencapsulation is a promising approach that offers systemic protection of the pharmaceutical and targeted delivery to the diseased tissue. Especially cancer therapeutic and gene-based medicine may benefit from the advantages offered by encapsulation in nanocarriers, since...... the off-target effect of anti-cancer drug often is severe and gene-based medicine have low systemic stability on its own. This thesis presents four different nanocarrier system with specific focus on delivery of small interfering RNA (siRNA) and cancer therapeutics. The first nanocarrier presented...... is a polymeric micelle made from an anionic triblock copolymer and was intended for delivery of drugs to the central nervous system (CNS), which is protected by the largely impermeable blood-brain barrier (BBB). In order to target the nanocarrier to the brain endothelial cells and obtain receptor...

  20. Analytical and Biological Methods for Probing the Blood-Brain Barrier (United States)

    Kuhnline, Sloan; Courtney, D.; Nandi, Pradyot; Linz, Thomas H.; Aldrich, Jane V.; Audus, Kenneth L.; Lunte, Susan M.


    The blood-brain barrier (BBB) is an important interface between the peripheral and central nervous systems. It protects the brain against the infiltration of harmful substances and regulates the permeation of beneficial endogenous substances from the blood into the extracellular fluid of the brain. It can also present a major obstacle in the development of drugs that are targeted for the central nervous system. Several methods have been developed to investigate the transport and metabolism of drugs, peptides, and endogenous compounds at the BBB. In vivo methods include intravenous injection, brain perfusion, positron emission tomography, and microdialysis sampling. Researchers have also developed in vitro cell-culture models that can be employed to investigate transport and metabolism at the BBB without the complication of systemic involvement. All these methods require sensitive and selective analytical methods to monitor the transport and metabolism of the compounds of interest at the BBB.

  1. Ab initio direct classical trajectory investigation on the SN2 reaction of F- with NH2F: nonstatistical central barrier recrossing dynamics. (United States)

    Yu, Feng


    The bimolecular nucleophilic substitution (S(N)2) reaction of F(a)(-) with NH(2)F(b) has been investigated with the ab initio direct classical trajectory method. According to our trajectory calculations, a dynamic behavior of nonstatistical central barrier recrossing is revealed. Among the 64 trajectories calculated in this work, 45 trajectories follow the dynamic reaction pathways as assumed by statistical theory and other 19 trajectories with central barrier recrossings are nonstatistical. For the nonstatistical trajectories, the central barrier recrossings may originate from the inefficient kinetic energy transfer from the intramolecular modes of the NH(2)F(a) moiety in the dynamic F(b)(-)…H-NH-F(a) complex to the intermolecular modes of the dynamic F(b)(-)…H-NH-F(a) complex on the exit-channel potential energy surface. With respect to the dynamic behavior of the nonstatistical central barrier recrossing, the statistical theories such as the Rice-Ramsperger-Kassel-Marcus and transition state theories without further corrections cannot be used to model the reaction kinetics for this S(N)2 reaction.

  2. Does the breakup process affect the reaction dynamics for the systems 17O, 17F + 58Ni at Coulomb barrier energies?

    Directory of Open Access Journals (Sweden)

    Parascandolo C.


    Full Text Available The scattering processes of two mirror projectiles, the well bound 17O (Sn = 4.143 MeV and the loosely bound radioactive 17F (Sp = 0.600 MeV, on the proton closed shell target 58Ni were measured at several energies around the Coulomb barrier. The experimental data were analyzed within the framework of the optical model to extract the reaction cross section and to investigate the role played by direct reaction channels at near-barrier energies. The comparison shows a similar behaviour for the two A = 17 projectiles despite their very different binding energies and suggests a rather small effect of the 17F breakup channel on the reaction dynamics.

  3. Quantum dynamics study of energy requirement on reactivity for the HBr + OH reaction with a negative-energy barrier (United States)

    Wang, Yuping; Li, Yida; Wang, Dunyou


    A time-dependent, quantum reaction dynamics approach in full dimensional, six degrees of freedom was carried out to study the energy requirement on reactivity for the HBr + OH reaction with an early, negative energy barrier. The calculation shows both the HBr and OH vibrational excitations enhance the reactivity. However, even this reaction has a negative energy barrier, the calculation shows not all forms of energy are equally effective in promoting the reactivity. On the basis of equal amount of total energy, the vibrational energies of both the HBr and OH are more effective in enhancing the reactivity than the translational energy, whereas the rotational excitations of both the HBr and OH hinder the reactivity. The rate constants were also calculated for the temperature range between 5 to 500 K. The quantal rate constants have a better slope agreement with the experimental data than quasi-classical trajectory results.

  4. "Toward High School Biology": Helping Middle School Students Understand Chemical Reactions and Conservation of Mass in Nonliving and Living Systems (United States)

    Herrmann-Abell, Cari F.; Koppal, Mary; Roseman, Jo Ellen


    Modern biology has become increasingly molecular in nature, requiring students to understand basic chemical concepts. Studies show, however, that many students fail to grasp ideas about atom rearrangement and conservation during chemical reactions or the application of these ideas to biological systems. To help provide students with a better…

  5. Traveling wave solutions of a biological reaction-convection-diffusion equation model by using $(G'/G$ expansion method

    Directory of Open Access Journals (Sweden)

    Shahnam Javadi


    Full Text Available In this paper, the $(G'/G$-expansion method is applied to solve a biological reaction-convection-diffusion model arising in mathematical biology. Exact traveling wave solutions are obtained by this method. This scheme can be applied to a wide class of nonlinear partial differential equations.

  6. Methods and systems for carrying out a pH-influenced chemical and/or biological reaction (United States)

    Stern, Michael C.; Simeon, Fritz; Hatton, Trevor Alan


    The present invention generally relates to methods and systems for carrying out a pH-influenced chemical and/or biological reaction. In some embodiments, the pH-influenced reaction involves the conversion of CO.sub.2 to a dissolved species.

  7. Methods and systems for carrying out a pH-influenced chemical and/or biological reaction

    Energy Technology Data Exchange (ETDEWEB)

    Eltayeb, Aly Eldeen O.; Stern, Michael C.; Hatton, Trevor Alan


    The present invention generally relates to methods and systems for carrying out a pH-influenced chemical and/or biological reaction. In some embodiments, the pH-influenced reaction involves the conversion of CO.sub.2 to a dissolved species.

  8. Proline catalyzed α-aminoxylation reaction in the synthesis of biologically active compounds. (United States)

    Kumar, Pradeep; Dwivedi, Namrata


    The search for new and efficient ways to synthesize optically pure compounds is an active area of research in organic synthesis. Asymmetric catalysis provides a practical, cost-effective, and efficient method to create a variety of complex natural products containing multiple stereocenters. In recent years, chemists have become more interested in using small organic molecules to catalyze organic reactions. As a result, organocatalysis has emerged both as a promising strategy and as an alternative to catalysis with expensive proteins or toxic metals. One of the most successful and widely studied secondary amine-based organocatalysts is proline. This small molecule can catalyze numerous reactions such as the aldol, Mannich, Michael addition, Robinson annulation, Diels-Alder, α-functionalization, α-amination, and α-aminoxylation reactions. Catalytic and enantioselective α-oxygenation of carbonyl compounds is an important reaction to access a variety of useful building blocks for bioactive molecules. Proline catalyzed α-aminoxylation using nitrosobenzene as oxygen source, followed by in situ reduction, gives enantiomerically pure 1,2-diol. This molecule can then undergo a variety of organic reactions. In addition, proline organocatalysis provides access to an assortment of biologically active natural products including mevinoline (a cholesterol lowering drug), tetrahydrolipstatin (an antiobesity drug), R(+)-α-lipoic acid, and bovidic acid. In this Account, we present an iterative organocatalytic approach to synthesize both syn- and anti-1,3-polyols, both enantio- and stereoselectively. This method is primarily based on proline-catalyzed sequential α-aminoxylation and Horner-Wadsworth-Emmons (HWE) olefination of aldehyde to give a γ-hydroxy ester. In addition, we briefly illustrate the broad application of our recently developed strategy for 1,3-polyols, which serve as valuable, enantiopure building blocks for polyketides and other structurally diverse and

  9. The permeability and transport mechanism of graphene quantum dots (GQDs) across the biological barrier. (United States)

    Wang, Xin-Yi; Lei, Rong; Huang, Hong-Duang; Wang, Na; Yuan, Lan; Xiao, Ru-Yue; Bai, Li-Dan; Li, Xue; Li, Li-Mei; Yang, Xiao-da


    As an emerging nanomaterial, graphene quantum dots (GQDs) have shown enormous potential in theranostic applications. However, many aspects of the biological properties of GQDs require further clarification. In the present work, we prepared two sizes of GQDs and for the first time investigated their membrane permeabilities, one of the key factors of all biomedical applications, and transport mechanisms on a Madin Darby Canine Kidney (MDCK) cell monolayer. The experimental results revealed that under ∼300 mg L(-1), GQDs were innoxious to MDCK and did not affect the morphology and integrity of the cell monolayer. The Papp values were determined to be 1-3 × 10(-6) cm s(-1) for the 12 nm GQDs and 0.5-1.5 × 10(-5) cm s(-1) for the 3 nm GQDs, indicating that the 3 nm GQDs are well-transported species while the 12 nm GQDs have a moderate membrane permeability. The transport and uptake of GQDs by MDCK cells were both time and concentration-dependent. Moreover, the incubation of cells with GQDs enhanced the formation of lipid rafts, while inhibition of lipid rafts with methyl-β-cyclodextrin almost eliminated the membrane transport of GQDs. Overall, the experimental results suggested that GQDs cross the MDCK cell monolayer mainly through a lipid raft-mediated transcytosis. The present work has indicated that GQDs are a novel, low-toxic, highly-efficient general carrier for drugs and/or diagnostic agents in biomedical applications.

  10. Using synthetic biology to distinguish and overcome regulatory and functional barriers related to nitrogen fixation.

    Directory of Open Access Journals (Sweden)

    Xia Wang

    Full Text Available Biological nitrogen fixation is a complex process requiring multiple genes working in concert. To date, the Klebsiella pneumoniae nif gene cluster, divided into seven operons, is one of the most studied systems. Its nitrogen fixation capacity is subject to complex cascade regulation and physiological limitations. In this report, the entire K. pneumoniae nif gene cluster was reassembled as operon-based BioBrick parts in Escherichia coli. It provided ~100% activity of native K. pneumoniae system. Based on the expression levels of these BioBrick parts, a T7 RNA polymerase-LacI expression system was used to replace the σ(54-dependent promoters located upstream of nif operons. Expression patterns of nif operons were critical for the maximum activity of the recombinant system. By mimicking these expression levels with variable-strength T7-dependent promoters, ~42% of the nitrogenase activity of the σ(54-dependent nif system was achieved in E. coli. When the newly constructed T7-dependent nif system was challenged with different genetic and physiological conditions, it bypassed the original complex regulatory circuits, with minor physiological limitations. Therefore, we have successfully replaced the nif regulatory elements with a simple expression system that may provide the first step for further research of introducing nif genes into eukaryotic organelles, which has considerable potentials in agro-biotechnology.

  11. Using synthetic biology to distinguish and overcome regulatory and functional barriers related to nitrogen fixation. (United States)

    Wang, Xia; Yang, Jian-Guo; Chen, Li; Wang, Ji-Long; Cheng, Qi; Dixon, Ray; Wang, Yi-Ping


    Biological nitrogen fixation is a complex process requiring multiple genes working in concert. To date, the Klebsiella pneumoniae nif gene cluster, divided into seven operons, is one of the most studied systems. Its nitrogen fixation capacity is subject to complex cascade regulation and physiological limitations. In this report, the entire K. pneumoniae nif gene cluster was reassembled as operon-based BioBrick parts in Escherichia coli. It provided ~100% activity of native K. pneumoniae system. Based on the expression levels of these BioBrick parts, a T7 RNA polymerase-LacI expression system was used to replace the σ(54)-dependent promoters located upstream of nif operons. Expression patterns of nif operons were critical for the maximum activity of the recombinant system. By mimicking these expression levels with variable-strength T7-dependent promoters, ~42% of the nitrogenase activity of the σ(54)-dependent nif system was achieved in E. coli. When the newly constructed T7-dependent nif system was challenged with different genetic and physiological conditions, it bypassed the original complex regulatory circuits, with minor physiological limitations. Therefore, we have successfully replaced the nif regulatory elements with a simple expression system that may provide the first step for further research of introducing nif genes into eukaryotic organelles, which has considerable potentials in agro-biotechnology.

  12. Charged particle sub-barrier transfer reactions for {sup 16}O + {sup A}Sm and their influence on the fusion cross section

    Energy Technology Data Exchange (ETDEWEB)

    Gomes, P.R.S.; Maciel, A.M.M.; Cabezas, R. [and others


    Transfer cross section angular distribution data for the stripping of two protons and one alpha particle are studied for the {sup 16}O + {sup A}Sm systems (A = 144, 148, 150, 152 and 154), at energies slightly lower than the Coulomb barriers and angles up to 0 = 170{degrees}. From a semiclassical formalism, transfer and elastic scattering data, the transfer form factors is derived. For only one of the ten channels studied there are signatures for the interpretation that the transfer reaction mechanism at backward angles, corresponding to small distances, may behave as a multi-step process leading to fusion. Coupled channel calculations including transfer channels are performed for the study of the sub-barrier fusion of these systems. The influence of short distance transfer reactions on the fusion is discussed. For these and other systems, the conclusions from this approach are found t to long range fusion absorptive potentials.

  13. Targeted proteomics by selected reaction monitoring mass spectrometry: applications to systems biology and biomarker discovery. (United States)

    Elschenbroich, Sarah; Kislinger, Thomas


    Mass Spectrometry-based proteomics is now considered a relatively established strategy for protein analysis, ranging from global expression profiling to the identification of protein complexes and specific post-translational modifications. Recently, Selected Reaction Monitoring Mass Spectrometry (SRM-MS) has become increasingly popular in proteome research for the targeted quantification of proteins and post-translational modifications. Using triple quadrupole instrumentation (QqQ), specific analyte molecules are targeted in a data-directed mode. Used routinely for the quantitative analysis of small molecular compounds for at least three decades, the technology is now experiencing broadened application in the proteomics community. In the current review, we will provide a detailed summary of current developments in targeted proteomics, including some of the recent applications to biological research and biomarker discovery.

  14. Why does neutron transfer play different roles in sub-barrier fusion reactions $^{32}$S+$^{94,96}$Zr and $^{40}$Ca+$^{94,96}$Zr?

    CERN Document Server

    Sargsyan, V V; Antonenko, N V; Scheid, W; Zhang, H Q


    The sub-barrier capture (fusion) reactions $^{32}$S+$^{90,94,96}$Zr, $^{36}$S+$^{90,96}$Zr, $^{40}$Ca+$^{90,94,96}$Zr, and $^{48}$Ca+$^{90,96}$Zr with positive and negative $Q$-values for neutron transfer are studied within the quantum diffusion approach and the universal fusion function representation. For these systems, the s-wave capture probabilities are extracted from the experimental excitation functions and are also analyzed. Different effects of the positive $Q_{xn}$-value neutron transfer in the fusion enhancement are revealed in the relatively close reactions $^{32}$S+$^{94,96}$Zr and $^{40}$Ca+$^{94,96}$Zr.

  15. A computational method for the systematic screening of reaction barriers in enzymes: Searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate

    CERN Document Server

    Hediger, Martin R; De Vico, Luca; Jensen, Jan H


    We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on the barrier height of an enzymatic reaction. The intent of this method is not a quantitative prediction of the barrier heights, but rather to identify promising mutants for further computational or experimental study. The method is applied to identify promising single and double mutants of Bacillus circulans xylanase (BCX) with increased hydrolytic activity for the artificial substrate ortho-nitrophenyl \\beta-xylobioside (ONPX$_2$). The estimated reaction barrier for wild-type (WT) BCX is 18.5 kcal/mol, which is in good agreement with the experimental activation free energy value of 17.0 kcal/mol extracted from the observed k$_\\text{cat}$ using transition state theory (Joshi et al., Biochemistry 2001, 40, 10115). The PM6 reaction profiles for eight single point mutations are recomputed using FMO-MP2/PCM/6-31G(d) single points. PM6 ...

  16. α and 3He production in the 7Be+28Si reaction at near-barrier energies: Direct versus compound-nucleus mechanisms (United States)

    Sgouros, O.; Pakou, A.; Pierroutsakou, D.; Mazzocco, M.; Acosta, L.; Aslanoglou, X.; Betsou, Ch.; Boiano, A.; Boiano, C.; Carbone, D.; Cavallaro, M.; Grebosz, J.; Keeley, N.; La Commara, M.; Manea, C.; Marquinez-Duran, G.; Martel, I.; Nicolis, N. G.; Parascandolo, C.; Rusek, K.; Sánchez-Benítez, A. M.; Signorini, C.; Soramel, F.; Soukeras, V.; Stefanini, C.; Stiliaris, E.; Strano, E.; Strojek, I.; Torresi, D.


    The production of α and 3He particles, the cluster constituents of 7Be, in the 7Be+28Si reaction was studied at three near-barrier energies, namely 13, 20, and 22 MeV. Angular distribution measurements were performed at each energy, and the data were analyzed in both statistical model and Distorted-Wave Born Approximation (DWBA) frameworks in order to disentangle the degree of competition between direct and compound channels. The energy evolution of the ratio of direct to total reaction cross section was mapped in comparison with similar data for 6Li and 7Li projectiles on a 28Si target. The results indicate larger transfer contributions for collisions involving the mirror nuclei 7Be and 7Li than in the 6Li case. Fusion cross sections were deduced, taking into account the α -particle cross sections due to compound-nucleus formation and particle multiplicities deduced from our statistical model framework. It was found that fusion is compatible with systematics and single-barrier penetration cross sections to within an uncertainty band of 10% to 20%. Indications of fusion hindrance for 7Li and 7Be compared to 6Li, starting from the barrier and below it, are given. This hindrance is attributed to the existence of large transfer channels. Furthermore, the experimental results, analyzed in the DWBA framework, suggest 3He and 4He transfer as the dominant direct reaction mechanism.

  17. Enzymatic degradation of endocrine-disrupting chemicals in aquatic plants and relations to biological Fenton reaction. (United States)

    Reis, A R; Sakakibara, Y


    In order to evaluate the removal performance of trace phenolic endocrine-disrupting chemicals (EDCs) by aquatic plants, batch and continuous experiments were conducted using floating and submerged plants. The EDCs used in this study were bisphenol A, 2,4-dichlorophenol, 4-tert-octylphenol, pentachlorophenol, and nonylphenol. The feed concentration of each EDC was set at 100 μg/L. Continuous experiments showed that every EDC except pentachlorophenol was efficiently removed by different aquatic plants through the following reaction, catalyzed by peroxidases: EDCs+H(2)O(2)→Products+H(2)O(2). Peroxidases were able to remove phenolic EDCs in the presence of H(2)O(2) over a wide pH range (from 3 to 9). Histochemical localization of peroxidases showed that they were located in every part of the root cells, while highly concentrated zones were observed in the epidermis and in the vascular tissues. Although pentachlorophenol was not removed in the continuous treatment, it was rapidly removed by different aquatic plants when Fe(2+) was added, and this removal occurred simultaneously with the consumption of endogenous H(2)O(2). These results demonstrated the occurrence of a biological Fenton reaction and the importance of H(2)O(2) as a key endogenous substance in the treatment of EDCs and refractory toxic pollutants.

  18. Analytical applications of oscillatory chemical reactions: determination of some pharmaceuticaly and biologically important compounds

    Directory of Open Access Journals (Sweden)

    Pejić Nataša D.


    Full Text Available Novel analytical methods for quantitive determination of analytes based on perturbations of oscillatory chemical reactions realized under open reactor conditions (continuosly fed well stirred tank reactor, CSTR, have been developed in the past twenty years. The proposed kinetic methods are generally based on the ability of the analyzed substances to change the kinetics of the chemical reactions matrix. The unambiguous correlation of quantitative characteristics of perturbations, and the amount (concentration of analyte expressed as a regression equation, or its graphics (calibration curve, enable the determination of the unknown analyte concentration. Attention is given to the development of these methods because of their simple experimental procedures, broad range of linear regression ( 10-7 10-4 mol L-1 and low limits of detection of analytes ( 10-6 10-8 mol L1, in some cases even lower than 10-12 mol L-1. Therefore, their application is very convenient for routine analysis of various inorganic and organic compounds as well as gases. This review summarizes progress made in the past 5 years on quantitative determination of pharmaceutically and biologically important compounds.

  19. Crucial role of the biological barrier at the primary targeted organs in controlling the translocation and toxicity of multi-walled carbon nanotubes in the nematode Caenorhabditis elegans (United States)

    Wu, Qiuli; Li, Yinxia; Li, Yiping; Zhao, Yunli; Ge, Ling; Wang, Haifang; Wang, Dayong


    Multi-walled carbon nanotubes (MWCNTs) can be translocated into the targeted organs of organisms. We employed a model organism of the nematode Caenorhabditis elegans to investigate the role of a biological barrier at the primary targeted organs in regulating the translocation and toxicity formation of MWCNTs. A prolonged exposure to MWCNTs at predicted environmental relevant concentrations caused adverse effects associated with both the primary and secondary targeted organs on nematodes. The function of PEGylated modification in reducing MWCNTs toxicity might be mainly due to the suppression of their translocation into secondary targeted organs through the primary targeted organs. A biological barrier at the primary targeted organs contributed greatly to the control of MWCNTs translocation into secondary targeted organs, as indicated by functions of Mn-SODs required for prevention of oxidative stress in the primary targeted organs. Over-expression of Mn-SODs in primary targeted organs effectively suppressed the translocation and toxicity of MWCNTs. Our work highlights the crucial role of the biological barrier at the primary targeted organs in regulating the translocation and toxicity formation of MWCNTs. Our data also shed light on the future development of engineered nanomaterials (ENMs) with improved biocompatibility and design of prevention strategies against ENMs toxicity.Multi-walled carbon nanotubes (MWCNTs) can be translocated into the targeted organs of organisms. We employed a model organism of the nematode Caenorhabditis elegans to investigate the role of a biological barrier at the primary targeted organs in regulating the translocation and toxicity formation of MWCNTs. A prolonged exposure to MWCNTs at predicted environmental relevant concentrations caused adverse effects associated with both the primary and secondary targeted organs on nematodes. The function of PEGylated modification in reducing MWCNTs toxicity might be mainly due to the suppression

  20. Palladium- and copper-mediated N-aryl bond formation reactions for the synthesis of biological active compounds

    Directory of Open Access Journals (Sweden)

    Burkhard Koenig


    Full Text Available N-Arylated aliphatic and aromatic amines are important substituents in many biologically active compounds. In the last few years, transition-metal-mediated N-aryl bond formation has become a standard procedure for the introduction of amines into aromatic systems. While N-arylation of simple aromatic halides by simple amines works with many of the described methods in high yield, the reactions may require detailed optimization if applied to the synthesis of complex molecules with additional functional groups, such as natural products or drugs. We discuss and compare in this review the three main N-arylation methods in their application to the synthesis of biologically active compounds: Palladium-catalysed Buchwald–Hartwig-type reactions, copper-mediated Ullmann-type and Chan–Lam-type N-arylation reactions. The discussed examples show that palladium-catalysed reactions are favoured for large-scale applications and tolerate sterically demanding substituents on the coupling partners better than Chan–Lam reactions. Chan–Lam N-arylations are particularly mild and do not require additional ligands, which facilitates the work-up. However, reaction times can be very long. Ullmann- and Buchwald–Hartwig-type methods have been used in intramolecular reactions, giving access to complex ring structures. All three N-arylation methods have specific advantages and disadvantages that should be considered when selecting the reaction conditions for a desired C–N bond formation in the course of a total synthesis or drug synthesis.

  1. [The hyperiricosuria as an indicator of derangement of biologic functions of endoecology and adaptation, biologic reactions of excretion, inflammation and arterial tension]. (United States)

    Titov, V N; Oshchepkova, E V; Dmitriev, V A; Gushchina, O V; Shiriaeva, Iu K; Iashin, A Ia


    During millions years in all animals allantoine (oxidized by uricase uric acid) was catabolite of purines and ascorbic acid was an acceptor of active forms of oxygen. The proximal tubules of nephron reabsorbed the trace amounts of uric acid Then during phylogenesis the primates had a mutation of ascorbic acid gen minus. Later on occurred a second spontaneous mutation and uricase gen minus and uric acid became catabolites of purines. In absence of ascorbic acid synthesis ions of urates became a major capturers of active forms of oxygen and all uric acid as before underwent the reabsorption. Later the carriers were formed which began in epithelium of proximal tubules to secrete all uric acid into urine. At every incident of "littering" of intercellular medium with endogenic flogogens (impairment of biologic function of endoecology) under compensatory development of biologic reaction of inflammation the need in inactivation of active forms of oxygen increases. Hence later on in phylogenesis one more stage was formed--post secretory reabsorption of uric acid In the biologic reaction of inflammation epithelium of proximal tubules initiates retentional hyperiricosuria. The general antioxidant activity of human blood plasma in 60% is presented by urates' ions. The excretion of uric acid includes 4 stages: filtration, full reabsorption, secretion and post secretory reabsorption. In phylogenesis these stages formed in sequence. The mild hyperiricosuria is most frequently considered as a non-specific indicator of activation of biologic reaction of inflammation. The productive hyperiricosuria develops more infrequently under surplus of meat food and cytolysis syndrome (intensification of cell loss in vivo). Under concentration of uric acid more than 400 mkmol/l part of urates circulates in intercellular medium in the form of crystals. The microcrystals of uric acid (biologic "litter") initiate the syndrome of systemic inflammatory response as an endogenic flogogen

  2. Degradation of 2,4-dichlorophenol by combining photo-assisted Fenton reaction and biological treatment. (United States)

    Al Momani, F; Sans, C; Contreras, S; Esplugas, S


    The photo-Fenton reaction effect on the biodegradability improvement of 100 mg/L solution of 2,4-dichlorophenol (DCP) has been investigated. Biochemical oxygen demand (BOD) at 5 and 21 days, BODn/ chemical oxygen demand (COD) and BODn/total organic carbon (TOC) ratios, average oxidation state, and inhibition on activated sludge were monitored. For 50 mg/L hydrogen peroxide and 10 mg/L iron(II) initial concentrations and 40 minutes of reaction time in the photo-Fenton process, the biodegradability of the pretreated solution, measured as BOD5/COD ratio, was improved from 0 for the original DCP solution up to 0.18 (BOD21/COD = 0.24). At that point, all DCP was eliminated from the solution. To study the effect of the pretreatment step, the biological oxidation of pretreated solutions was tested in two semicontinuous stirred tank reactors, one operated with activated sludge and one with biomass acclimated to phenol. Results showed that more than 80% TOC removal could be obtained by codigestion of the pretreated solution with municipal wastewater. Total organic carbon removals of approximately 60% were also obtained when the sole carbon source for the aerobic reactors was the pretreated solution. The hydraulic retention times used in the bioreactors were of the same order of magnitude as those used at domestic wastewater treatment plants (i.e., between 12 and 24 hours). Kinetic studies based on pseudo-first-order kinetics have also been carried out. Constants were found to be in range 0.67 to 1.7 L x g total volatiles suspended solids(-1) x h(-1).

  3. A new approach to the non-oxidative conversion of gaseous alkanes in a barrier discharge and features of the reaction mechanism (United States)

    Kudryashov, S.; Ryabov, A.; Shchyogoleva, G.


    A new approach to the non-oxidative conversion of C1-C4 alkanes into gaseous and liquid products in a barrier discharge is proposed. It consists in inhibiting the formation of deposits on the reactor electrode surfaces due to the addition of distilled water into the flow of hydrocarbon gases. The energy consumption on hydrocarbon conversion decreases from methane to n-butane from ~46 to 35 eV molecule-1. The main gaseous products of the conversion of light alkanes are hydrogen and C2-C4 hydrocarbons. The liquid reaction products contain C5+ alkanes with a predominantly isomeric structure. The results of modeling the kinetics of chemical reactions show that an increase in the molecular weight of the reaction products is mainly due to processes involving CH2 radical and the recombination of alkyl radicals.

  4. Developing mononuclear copper-active-oxygen complexes relevant to reactive intermediates of biological oxidation reactions. (United States)

    Itoh, Shinobu


    Active-oxygen species generated on a copper complex play vital roles in several biological and chemical oxidation reactions. Recent attention has been focused on the reactive intermediates generated at the mononuclear copper active sites of copper monooxygenases such as dopamine β-monooxygenase (DβM), tyramine β-monooxygenase (TβM), peptidylglycine-α-hydroxylating monooxygenase (PHM), and polysaccharide monooxygenases (PMO). In a simple model system, reaction of O2 and a reduced copper(I) complex affords a mononuclear copper(II)-superoxide complex or a copper(III)-peroxide complex, and subsequent H(•) or e(-)/H(+) transfer, which gives a copper(II)-hydroperoxide complex. A more reactive species such as a copper(II)-oxyl radical type species could be generated via O-O bond cleavage of the peroxide complex. However, little had been explored about the chemical properties and reactivity of the mononuclear copper-active-oxygen complexes due to the lack of appropriate model compounds. Thus, a great deal of effort has recently been made to develop efficient ligands that can stabilize such reactive active-oxygen complexes in synthetic modeling studies. In this Account, I describe our recent achievements of the development of a mononuclear copper(II)-(end-on)superoxide complex using a simple tridentate ligand consisting of an eight-membered cyclic diamine with a pyridylethyl donor group. The superoxide complex exhibits a similar structure (four-coordinate tetrahedral geometry) and reactivity (aliphatic hydroxylation) to those of a proposed reactive intermediate of copper monooxygenases. Systematic studies based on the crystal structures of copper(I) and copper(II) complexes of the related tridentate supporting ligands have indicated that the rigid eight-membered cyclic diamine framework is crucial for controlling the geometry and the redox potential, which are prerequisites for the generation of such a unique mononuclear copper(II)-(end-on)superoxide complex

  5. A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH{sub 3} → O + CH{sub 4} reaction

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Pengxiu; Wang, Yuping; Li, Yida; Wang, Dunyou, E-mail: [College of Physics and Electronics, Shandong Normal University, Jinan 250014 (China)


    A time-dependent, quantum reaction dynamics calculation with seven degrees of freedom was carried out to study the energy efficiency in surmounting the approximate center energy barrier of OH + CH{sub 3}. The calculation shows the OH vibration excitations greatly enhance the reactivity, whereas the vibrational excitations of CH{sub 3} and the rotational excitations hinder the reactivity. On the basis of equal amount of total energy, although this reaction has a slight early barrier, it is the OH vibrational energy that is the dominate force in promoting the reactivity, not the translational energy. The studies on both the forward O + CH{sub 4} and reverse OH + CH{sub 3} reactions demonstrate, for these central barrier reactions, a small change of the barrier location can significantly change the energy efficacy roles on the reactivity. The calculated rate constants agree with the experimental data.


    Institute of Scientific and Technical Information of China (English)

    连伟; 罗慰慈


    Polymerase chain reaction (PCR) was used to detect the presence of Borretia burgdoferi DNA in biological samples from patients with sarcoidcsis. The target DNA sequence was of chromosomal origin. The amplified DNA sequence was analyzed by agarose gel electrophoresis, PAGE with silver staining, and the identity of amplified DNA was confirmed by restriction enzyme cleavage and DNA-DNA hybridlzation with a 32P-labelled probe. The assay was sensitive to fewer than two copies of B. burgdor feri genome, even in the presence of a 104-fold excess of human eukaryotic DNA, and was also specific to different B. burgdorferl strains tested. Sera seroiogieally positive to B. burgdorferi (n=26), broncbemlveolar lavage fluid and supematant of BALF (n=26) and peripheral blood (n=9) from sarcoidosis patients were tested. The positive rate was low (4/26, 2/26, and 0/9, respectively). It was considered that DNA from B. bur gdor feri may be identified in a minority of patients with s,arcoidosis, and it may play a pathogenetic rote in such cases. More studies need to be done before advancing the hypothesis of an etiologic role of B. burgdorferi in sarcoidosis.

  7. Zeolite H-BEA catalysed multicomponent reaction: One-pot synthesis of amidoalkyl naphthols - Biologically active drug-like molecules

    Indian Academy of Sciences (India)

    Sunil R Mistry; Rikesh S Joshi; Kalpana C Maheria


    Zeolite has been used as an efficient and a novel heterogeneous catalyst for one-pot synthesis of biologically active drug-like molecules, amidoalkyl naphthols. This green route involves multicomponent reaction of 2-naphthol, aromatic aldehydes and amide in the presence of a catalytic amount of zeolite H-Beta (H-BEA) under solvent reflux as well as solvent-free conditions.

  8. Synthesis and Biological Activity of Some 3,5-Diaryl-1-Benzothiazolopyrazoline Derivatives: Reaction of Chalcones with 2-Hyrazinobenzothiazoles

    Directory of Open Access Journals (Sweden)

    Vandana Sharma


    Full Text Available A series of 3,5-diaryl-1-benzothiazolopyrazoline derivatives were synthesized by the reaction of appropriately substituted chalcones and 2-hydrazinobenzothiazole in ethanol. The synthesized heterocycles have been characterized on the basis of their chemical properties and spectroscopic data. These compounds were tested for biological activity against a variety of test organisms.

  9. Synthesis and Biological Activity of Some 3, 5-Diarylisoxazoline Derivatives: Reaction of Substituted Chalcones with Hydroxylamine Hydrochloride

    Directory of Open Access Journals (Sweden)

    Vandana Sharma


    Full Text Available A series of 3-aryl-5-styrylisoxazoline/ 3,5-diarylisoxazoline derivatives were synthesized by the reaction of appropriately substituted chalcones and hydroxylamine hydrochloride in presence of alkali in ethanol. The synthesized heterocycles have been characterized on the basis of their chemical properties and spectroscopic data. These compounds were tested for biological activity against a variety of test organisms

  10. The Davis-Beirut Reaction: a novel entry into 2H-indazoles and indazolones. Recent biological activity of indazoles. (United States)

    Haddadin, Makhluf J; Conrad, Wayne E; Kurth, Mark J


    A novel, easy method for the syntheses of richly diversified 2H-indazoles and indazolones, called the Davis-Beirut reaction, and other recent 2H-indazole synthetic routes are briefly reviewed. An update on the biological activity of indazoles is also surveyed.

  11. Rayleigh surface acoustic wave as an efficient heating system for biological reactions: investigation of microdroplet temperature uniformity. (United States)

    Roux-Marchand, Thibaut; Beyssen, Denis; Sarry, Frederic; Elmazria, Omar


    When a microdroplet is put on the Rayleigh surface acoustic wave path, longitudinal waves are radiated into the liquid and induce several phenomena such as the wellknown surface acoustic wave streaming. At the same time, the temperature of the microdroplet increases as it has been shown. In this paper, we study the temperature uniformity of a microdroplet heated by Rayleigh surface acoustic wave for discrete microfluidic applications such as biological reactions. To precisely ascertain the temperature uniformity and not interfere with the biological reaction, we used an infrared camera. We then tested the temperature uniformity as a function of three parameters: the microdroplet volume, the Rayleigh surface acoustic wave frequency, and the continuous applied radio frequency power. Based on these results, we propose a new device structure to develop a future lab on a chip based on reaction temperatures.

  12. [The biological reaction of inflammation, methylglyoxal of blood plasma, functional and structural alterations in elastic type arteries at the early stage of hypertension disease]. (United States)

    Titov, V N; Dmitriev, V A; Oshchepkov, E V; Balakhonova, T V; Tripoten', M I; Shiriaeva, Iu K


    The article deals with studying of the relationship between biologic reaction of inflammation with glycosylation reaction and content of methylglyoxal in blood serum. The positive correlation between pulse wave velocity and content of methylglyoxal, C-reactive protein in intercellular medium and malleolar brachial index value was established. This data matches the experimental results concerning involvement of biological reaction of inflammation into structural changes of elastic type arteries under hypertension disease, formation of arteries' rigidity and increase of pulse wave velocity. The arterial blood pressure is a biological reaction of hydrodynamic pressure which is used in vivo by several biological functions: biological function of homeostasis, function of endoecology, biological function of adaptation and function of locomotion. The biological reaction of hydrodynamic (hydraulic) pressure is a mode of compensation of derangement of several biological functions which results in the very high rate of hypertension disease in population. As a matter of fact, hypertension disease is a syndrome of lingering pathological compensation by higher arterial blood pressure of the biological functions derangements occurring in the distal section at the level of paracrine cenoses of cells. The arterial blood pressure is a kind of in vivo integral indicator of deranged metabolism. The essential hypertension disease pathogenically is a result of the derangement of three biological functions: biological function of homeostasis, biological function of trophology - nutrition (biological reaction of external feeding - exotrophia) and biological function of endoecology. In case of "littering" of intercellular medium in vivo with nonspecific endogenic flogogens a phylogenetically earlier activation of biological reactions of excretion, inflammation and hydrodynamic arterial blood pressure occur. In case of derangement of biological function of homeostasis, decreasing of

  13. Theoretical study on the degradation reaction of octachlorinated dibenzo-p-dioxin with atomic oxygen O((3)P) in dielectric barrier discharge reactor. (United States)

    Gong, Chen; Sun, Xiaomin; Zhang, Chenxi; Hu, Jingtian; Qi, Chuansong


    Dielectric barrier discharges (DBD) have been used in the degradation of dioxins due to the large number of excimers and free radicals produced in discharge process. In this article, the density functional theory (DFT) is used to study the degradation mechanism of octachlorinated dibenzo-p-dioxin (OCDD) with the atomic oxygen O((3)P) in DBD reactor. The reactants, intermediates, transition states and products are optimized at the MPWB1K/6-31+G(d,p) level. The vibrational frequencies have been calculated at the same level. The reaction pathways and mechanisms are analyzed in detail. The effect of removing the chlorine atom on environment also has been discussed.

  14. Coupled modelling (transport-reaction) of the fluid-clay interactions and their feed back on the physical properties of the bentonite engineered clay barrier system; Modelisation couplee (transport - reaction) des interactions fluides - argiles et de leurs effets en retour sur les proprietes physiques de barrieres ouvragees en bentonite

    Energy Technology Data Exchange (ETDEWEB)

    Marty, N


    The originality of this work is to process feed back effects of mineralogical and chemical modifications of clays, in storage conditions, on their physical properties and therefore on their transport characteristics (porosity, molecular diffusion, permeability). These feed back effects are modelled using the KIRMAT code (Kinetic of Reaction and MAss Transfer) developed from the kinetic code KINDIS by adding the effect of water renewal in the mineral-solution reactive cells. KIRMAT resolves mass balance equations associated with mass transport together with the geochemical reactions in a 1D approach. After 100 000 years of simulated interaction at 100 C, with the fluid of the Callovo-Oxfordian geological level (COX) and with iron provided by the steel overpack corrosion, the montmorillonite of the clay barrier is only partially transformed (into illite, chlorite, saponite...). Only outer parts of the modelled profile seem to be significantly affected by smectite dissolution processes, mainly at the interface with the geological environment. The modifications of physical properties show a closure of the porosity at the boundaries of the barrier, by creating a decrease of mass transport by molecular diffusion, essentially at the interface with the iron. Permeability laws applied to this system show a decrease of the hydraulic conductivity correlated with the porosity evolution. Near the COX, the swelling pressure of the clays from the barrier decreases. In the major part of the modelled profile, the engineered clay barrier system seems to keep its initial physical properties (porosity, molecular diffusion, permeability, swelling pressure) and functionalities. (author)

  15. Oxidation and nitration of tyrosine by ozone and nitrogen dioxide: reaction mechanisms and biological and atmospheric implications. (United States)

    Sandhiya, L; Kolandaivel, P; Senthilkumar, K


    The nitration of tyrosine by atmospheric oxidants, O3 and NO2, is an important cause for the spread of allergenic diseases. In the present study, the mechanism and pathways for the reaction of tyrosine with the atmospheric oxidants O3 and NO2 are studied using DFT-M06-2X, B3LYP, and B3LYP-D methods with the 6-311+G(d,p) basis set. The energy barrier for the initial oxidation reactions is also calculated at the CCSD(T)/6-31+G(d,p) level of theory. The reaction is studied in gas, aqueous, and lipid media. The initial oxidation of tyrosine by O3 proceeds by H atom abstraction and addition reactions and leads to the formation of six different intermediates. The subsequent nitration reaction is studied for all the intermediates, and the results show that the nitration affects both the side chain and the aromatic ring of tyrosine. The rate constant of the favorable oxidation and nitration reaction is calculated using variational transition state theory over the temperature range of 278-350 K. The spectral properties of the oxidation and nitration products are calculated at the TD-M06-2X/6-311+G(d,p) level of theory. The fate of the tyrosine radical intermediate is studied by its reaction with glutathione antioxidant. This study provides an enhanced understanding of the oxidation and nitration of tyrosine by O3 and NO2 in the context of improving the air quality and reducing the allergic diseases.

  16. Trends in substrate hydroxylation reactions by heme and nonheme iron(IV)-oxo oxidants give correlations between intrinsic properties of the oxidant with barrier height. (United States)

    de Visser, Sam P


    Iron(IV)-oxo species have been characterized in several nonheme enzymes and biomimetic systems and are efficient oxidants of aliphatic hydroxylation reactions. However, there appears to be a large variation in substrate hydroxylation ability by different iron(IV)-oxo oxidants due to the effect of the ligands bound to the metal. In this work, we have studied these indirect effects of ligands perpendicular (cis or equatorial) and opposite (trans or axial) to the iron(IV)-oxo group in heme and nonheme oxidants on the oxygenation capability of the oxidant. To this end, we have done a series of density functional theory calculations on the hydrogen atom abstraction of propene by a range of different iron(IV)-oxo oxidants that include heme and nonheme iron(IV)-oxo oxidants. We show that the hydrogen atom abstraction barrier of substrate hydroxylation correlates linearly with the strength of the Fe(III)O-H bond that is formed, i.e., BDE(OH), and that this value ranges by at least 20 kcal mol(-1) dependent on the cis- and trans-ligands attached to the metal. Thus, our studies show that ligands bound to the metal are noninnocent and influence the catalytic properties of the metal-oxo group dramatically due to involvement into the high-lying occupied and virtual orbitals. A general valence bond curve crossing model is set up that explains how the rate constant of hydrogen atom abstraction is proportional to the difference in energy of the C-H bond of the substrate that is broken and the O-H bond of the Fe(III)O-H complex that is formed, i.e., proportional to BDE(CH) - BDE(OH) or the reaction enthalpy. In addition, we show a correlation between the polarizability change and barrier height for the hydrogen atom abstraction reaction.

  17. Fragment Produced by Nuclear Reaction of Heavy Ions Interacted with Tissue-equivalent Biological Material

    Institute of Scientific and Technical Information of China (English)


    In heavy ion therapy and radiation biological effects the nuclear fragments from the heavy ion collisions may cause a significant alteration of the radiation field. Nuclear collision between beam particles and tissue nuclei along the penetration path of high-energy ions in tissue or biological-equivalent material causes a loss

  18. The Mechanisms and Quantification of the Selective Permeability in Transport Across Biological Barriers : the Example of Kyotorphin

    NARCIS (Netherlands)

    Serrano, Isa D.; Freire, Joao M.; Carvalho, Miguel V.; Neves, Mafalda; Melo, Manuel N.; Castanho, Miguel A. R. B.


    This paper addresses the mechanisms behind selective endothelial permeability and their regulations. The singular properties of each of the seven blood-tissues barriers. Then, it further revisits the physical, quantitative meaning of permeability, and the way it should be measured based on sound phy

  19. The fusion-fission process in the reaction {sup 34}S+{sup 186}W near the interaction barrier

    Energy Technology Data Exchange (ETDEWEB)

    Harca, I. M. [Flerov Laboratory of Nuclear Reactions, Joint Institute for Nuclear Research, (FLNR JINR) Dubna, Russia and Faculty of Physics, University of Bucharest - P.O. Box MG 11, RO 77125, Bucharest-Magurele (Romania); Dmitriev, S.; Itkis, J.; Kozulin, E. M.; Knyazheva, G.; Loktev, T.; Novikov, K. [Flerov Laboratory of Nuclear Reactions, Joint Institute for Nuclear Research, (FLNR JINR) Dubna (Russian Federation); Azaiez, F.; Gottardo, A.; Matea, I.; Verney, D. [IPN, CNRS/IN2P3, Univ. Paris-Sud, 91405 Orsay (France); Chubarian, G. [Cyclotron Institute, Texas A and M University, College Station, TX 77843-3366 (United States); Hanappe, F. [Universite Libre de Bruxelles (ULB), Bruxelles (Belgium); Piot, J.; Schmitt, C. [GANIL, CEA/DSM-CNRS/IN2P3, Bd Henri Becquerel, BP 55027, F-14076 Caen Cedex 5 (France); Trzaska, W. H. [Accelerator Laboratory of University of Jyväskylä (JYFL), Jyväskylä (Finland); Vardaci, E. [Dipartamento di Scienze Fisiche and INFN (INFN-Na), Napoli (Italy)


    The reaction {sup 34}S+{sup 186}W at E{sub lab}=160 MeV was investigated with the aim of diving into the features of the fusion-fission process. Gamma rays in coincidence with binary reaction fragments were measured using the high efficiency gamma-ray spectrometer ORGAM at the TANDEM Accelerator facility of I.P.N., Orsay, and the time-of-flight spectrometer for fission fragments (FF) registration CORSET of the Flerov Laboratory of Nuclear Reactions (FLNR), Dubna. The coupling of the ORGAM and CORSET setups offers the unique opportunity of extracting details for characterizing the fusion-fission process and gives information regarding production of neutron-rich heavy nuclei. The FF–γ coincidence method is of better use then the γ – γ coincidence method when dealing with low statistic measurements and also offers the opportunity to precisely correct the Dopler shift for in-flight emitted gamma rays. Evidence of symmetric and asymmetric fission modes were observed in the mass and TKE distributions, occurring due to shell effects in the fragments. Coincident measurements allow for discrimination between the gamma rays by accepting a specific range within the mass distribution of the reaction products. Details regarding the experimental setup, methods of processing the acquisitioned data and preliminary results are presented.

  20. Computation of Accurate Activation Barriers for Methyl-Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution. (United States)

    Gunaydin, Hakan; Acevedo, Orlando; Jorgensen, William L; Houk, K N


    The energetics of methyl-transfer reactions from dimethylammonium, tetramethylammonium, and trimethylsulfonium to dimethylamine were computed with density functional theory, MP2, CBS-QB3, and quantum mechanics/molecular mechanics (QM/MM) Monte Carlo methods. At the CBS-QB3 level, the gas-phase activation enthalpies are computed to be 9.9, 15.3, and 7.9 kcal/mol, respectively. MP2/6-31+G(d,p) activation enthalpies are in best agreement with the CBS-QB3 results. The effects of aqueous solvation on these reactions were studied with polarizable continuum model, generalized Born/surface area (GB/SA), and QM/MM Monte Carlo simulations utilizing free-energy perturbation theory in which the PDDG/PM3 semiempirical Hamiltonian for the QM and explicit TIP4P water molecules in the MM region were used. In the aqueous phase, all of these reactions proceed more slowly when compared to the gas phase, since the charged reactants are stabilized more than the transition structure geometries with delocalized positive charges. In order to obtain the aqueous-phase activation free energies, the gas-phase activation free energies were corrected with the solvation free energies obtained from single-point conductor-like polarizable continuum model and GB/SA calculations for the stationary points along the reaction coordinate.

  1. Substrate activation for O2 reactions by oxidized metal centers in biology. (United States)

    Pau, Monita Y M; Lipscomb, John D; Solomon, Edward I


    The uncatalyzed reactions of O(2) (S = 1) with organic substrates (S = 0) are thermodynamically favorable but kinetically slow because they are spin-forbidden and the one-electron reduction potential of O(2) is unfavorable. In nature, many of these important O(2) reactions are catalyzed by metalloenzymes. In the case of mononuclear non-heme iron enzymes, either Fe(II) or Fe(III) can play the catalytic role in these spin-forbidden reactions. Whereas the ferrous enzymes activate O(2) directly for reaction, the ferric enzymes activate the substrate for O(2) attack. The enzyme-substrate complex of the ferric intradiol dioxygenases exhibits a low-energy catecholate to Fe(III) charge transfer transition that provides a mechanism by which both the Fe center and the catecholic substrate are activated for the reaction with O(2). In this Perspective, we evaluate how the coupling between this experimentally observed charge transfer and the change in geometry and ligand field of the oxidized metal center along the reaction coordinate can overcome the spin-forbidden nature of the O(2) reaction.

  2. Thermochemical properties, rotation barriers, and group additivity for unsaturated oxygenated hydrocarbons and radicals resulting from reaction of vinyl and phenyl radical systems with O2. (United States)

    Sebbarand, Nadia; Bockhorn, Henning; Bozzelli, Joseph W


    Oxidation of unsaturated and aromatic hydrocarbons in atmospheric and combustion processes results in formation of linear and cyclic unsaturated, oxygenated-hydrocarbon intermediates. The thermochemical parameters delatafH degrees 298, S degrees 298, and C(p)(f298)(T) for these intermediates are needed to understand their stability and reaction paths in further oxidation. These properties are not available for a majority of these unsaturated oxy-hydrocarbons and their corresponding radicals, even via group additivity methods. Enthalpy, entropy, and heat capacity of a series of 40 oxygenated and non-oxygenated molecules, or radicals corresponding to hydrogen atom loss from the parent stable molecules are determined in this study. Enthalpy (delatafH degrees 298 in kcal mol(-1)) is derived from the density function calculations at the B3LYP/6-311g(d,p) calculated enthalpy of reaction (delatafH degrees rxn,298) and by use of isodesmic (work) reactions. Estimation of error in enthalpy delatafH degrees 298, from use of computational chemistry coupled with work reactions analysis, is presented using comparisons between the calculated and literature enthalpies of reaction. Entropies (S degrees 298) and heat capacities (C(p)(f298)(T)) were calculated using the B3LYP/6-311G(d,p) determined frequencies and geometries. Potential barriers for internal rotors in each molecule were determined and used (in place of torsion frequencies) to calculate contributions to S and C(p)(T) from the hindered rotors. Twenty-six groups for use in group additivity (GA) are also developed.

  3. Biologic Treatments for Sports Injuries II Think Tank-Current Concepts, Future Research, and Barriers to Advancement, Part 2: Rotator Cuff. (United States)

    Murray, Iain R; LaPrade, Robert F; Musahl, Volker; Geeslin, Andrew G; Zlotnicki, Jason P; Mann, Barton J; Petrigliano, Frank A


    Rotator cuff tears are common and result in considerable morbidity. Tears within the tendon substance or at its insertion into the humeral head represent a considerable clinical challenge because of the hostile local environment that precludes healing. Tears often progress without intervention, and current surgical treatments are inadequate. Although surgical implants, instrumentation, and techniques have improved, healing rates have not improved, and a high failure rate remains for large and massive rotator cuff tears. The use of biologic adjuvants that contribute to a regenerative microenvironment have great potential for improving healing rates and function after surgery. This article presents a review of current and emerging biologic approaches to augment rotator cuff tendon and muscle regeneration focusing on the scientific rationale, preclinical, and clinical evidence for efficacy, areas for future research, and current barriers to advancement and implementation.

  4. Reaction cross sections and elastic scattering energy dependence around the Coulomb barrier for the {sup 7}Be+{sup 27}Al system

    Energy Technology Data Exchange (ETDEWEB)

    Morcelle, Viviane; Gomes, P.R.S.; Lubian, J.; Mendes Junior, D.R. [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil); Lichtenthaeler, R.; Guimaraes, V.; Lepine-Szily, A.; Camargo, O.; Faria, P.N. de; Gasquez, L.; Morais, M.C.; Condori, R.P.; Pires, K.C.C.; Scarduelli, V. [Universidade de Sao Paulo (USP), SP (Brazil); Barioni, A. [Universidade Federal da Bahia (UFBA), Salvador, BA (Brazil); Shorto, J.M.B. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Zamora, J.C. [Technische Universitaet Darmstadt (Germany); Aguilera, E.; Martinez-Quiroz, E. [Instituto Nacional de Investigaciones Nucleares (Mexico); Kolata, J.; Jiang, H. [University of Notre Dame, IN (United States); Bechetti, F.D.; Lamm, L.O. [Michigan University, MI (United States); Lizcano, D. [Universidad Autonoma del Estado de Mexico (Mexico)


    Full text: Elastic scattering measurements were performed at energies around the Coulomb barrier at the Tandem Accelerators of the Sao Paulo (USP - Brazil ) and Notre Dame (UND - USA) Universities. The {sup 7}Be is a radioactive nucleus and has been produced by the reaction {sup 6}He({sup 6}Li,{sup 9}Be) and impinged on {sup 27}Al and {sup 197}Au secondary targets using a double superconducting systems RIBRAS ( USP ) and Twinsol (UND). The elastic scattering angular distributions were analyzed through the optical model calculations, using the Woods- Saxon form factors [1] and the Sao Paulo potential [2] to fit the experimental data. The total reaction cross sections were also derived and compared with others presented at the literature for other systems. In addition, a study of the nuclear potential energy dependence has been carried out in this work in the dispersion relation context. Due to the fact that {sup 7}Be has a small breakup threshold energy, the results can provide significant information of the influence of the breakup channel on the reactions involving this projectile. For this purpose, {chi}{sup 2}- data analysis with different kind of potentials were performed to identify the energy dependence of the real (V) and imaginary (W) parts of the potential. [1] L.C. Chamon et al., Phys. Rev. C 66, (2002) 014610. [2] R.D. Wood e D.S. Saxon, Phys. Rev. 95 ( 1954) 577. (author)

  5. Direct and compound-nucleus reaction mechanisms in the 7Be+58Ni system at near-barrier energies (United States)

    Mazzocco, M.; Torresi, D.; Pierroutsakou, D.; Keeley, N.; Acosta, L.; Boiano, A.; Boiano, C.; Glodariu, T.; Guglielmetti, A.; La Commara, M.; Lay, J. A.; Martel, I.; Mazzocchi, C.; Molini, P.; Parascandolo, C.; Pakou, A.; Parkar, V. V.; Romoli, M.; Rusek, K.; Sánchez-Benítez, A. M.; Sandoli, M.; Sgouros, O.; Signorini, C.; Silvestri, R.; Soramel, F.; Soukeras, V.; Stiliaris, E.; Strano, E.; Stroe, L.; Zerva, K.


    The energy and angular distributions of 3He and 4He ions produced in the 7Be +58Ni reaction at a bombarding energy of 22 MeV have been measured for the first time. The yield of the heavier helium isotope was four to five times more abundant than that of its lighter counterpart, ruling out the possibility that in this energy range the 7Be reaction dynamics is dominated by the exclusive breakup process 7Be→3He +4He (Sα=1.586 MeV). Extensive kinematic and theoretical calculations suggest that the 3He ions mostly originate from the 4He-stripping process and the 4He production is mainly triggered by the fusion-evaporation channel. The role played by the breakup, 3He-stripping, 1 n -stripping, and 1 n -pickup processes is also discussed.

  6. Barriers on the Brink? Interactions Between Biological and Physical Processes Lead to Bistability and the Potential for Rapid Response to Gradually Changing Conditions (Invited) (United States)

    Moore, L. J.; Duran Vinent, O.


    Barrier islands and their habitats are especially sensitive to changing environmental conditions. As sea level rises, storm intensity increases and plant species composition changes, interactions among biological and physical processes will play a critical role in determining how barrier islands will evolve. Within a new conceptual framework, islands tend to exist in one of two primary states. 'Low-elevation' islands have little relief above sea level and are dominated by external processes, responding quickly on short time scales to changes in forcing (e.g., storms, sea level rise, etc.), migrating rapidly and generally being low in ecological diversity and productivity. In contrast, 'high-elevation' islands are less vulnerable to storms, tend to be dominated by internal processes (e.g., sand trapping by vegetation), require long time periods to respond to changes in forcing, migrate slowly (if at all) and host a range of plant species and morphological environments including shrubs, small trees and vegetated secondary and tertiary dunes with intervening swales. The continued existence of barrier island landforms will depend on the degree to which islands can maintain elevation above sea level while also responding to changes in forcing by migrating landward. Using a new model that simulates the co-evolution of island topography and vegetation, we demonstrate that barrier islands can undergo rapid deterioration in response to gradual changes in forcing. Model simulations indicate that once the ratio between the time required for island vegetation to re-establish after a storm and the time between storms becomes greater than 1, barrier islands become bistable. Simulations and observations indicate that once islands enter this regime, strong storms can trigger a shift from a high-elevation state (resistant to storms) to a low-elevation state (prone to storm overwash). At this point, the probability of returning to the high-elevation state decreases exponentially as

  7. An Efficient Synthesis and Reactions of Novel Indol-ylpyridazinone Derivatives with Expected Biological Activity

    Directory of Open Access Journals (Sweden)

    Samar A. Abubshait


    Full Text Available Reaction of 4-anthracen-9-yl-4-oxo-but-2-enoic acid (1 with indole gave the corresponding butanoic acid 2. Cyclocondensation of 2 with hydrazine hydrate, phenyl hydrazine, semicarbazide and thiosemicarbazide gave the pyridazinone derivatives 3a-d. Reaction of 3a with POCl3 for 30 min gave the chloropyridazine derivative 4a, which was used to prepare the corresponding carbohydrate hydrazone derivatives 5a-d. Reaction of chloropyridazine 4a with some aliphatic or aromatic amines and anthranilic acid gave 6a-f and 7, respectively. When the reaction of the pyridazinone derivative 3a with POCl3 was carried out for 3 hr an unexpected product 4b was obtained. The structure of 4b was confirmed by its reaction with hydrazine hydrate to give hydrazopyridazine derivative 9, which reacted in turn with acetyl acetone to afford 10. Reaction of 4b with methylamine gave 11, which reacted with methyl iodide to give the trimethylammonium iodide derivative 12. The pyridazinone 3a also reacted with benzene- or 4-toluenesulphonyl chloride to give 13a-b and with aliphatic or aromatic aldehydes to give 14a-g. All proposed structures were supported by IR, 1H-NMR, 13C-NMR, and MS spectroscopic data. Some of the new products showed antibacterial activity.

  8. Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions. (United States)

    Ess, Daniel H; Houk, K N


    Activation barriers and reaction energetics for the three main classes of 1,3-dipolar cycloadditions, including nine different reactions, were evaluated with the MPW1K and B3LYP density functional methods, MP2, and the multicomponent CBS-QB3 method. The CBS-QB3 values were used as standards for 1,3-dipolar cycloaddition activation barriers and reaction energetics, and the density functional theory (DFT) and MP2 methods were benchmarked against these values. The MPW1K/6-31G* method and basis set performs best for activation barriers, with a mean absolute deviation (MAD) value of 1.1 kcal/mol. The B3LYP/6-31G* method and basis set performs best for reaction enthalpies, with a MAD value of 2.4 kcal/mol, while the MPW1K method shows large errors for reaction energetics. The MP2 method gives the expected systematic underestimation of barriers. Concerted and nearly synchronous transition structures are predicted by all DFT and MP2 methods. Also reported are revised estimated 0 K experimental activation enthalpies for a standard set of hydrocarbon pericyclic reactions and updated comparisons to experiment for DFT, ab initio, and multicomponent methods. B3LYP and MPW1K methods with MAD values of 1.5 and 2.1 kcal/mol, respectively, fortuitously outperform the multicomponent CBS-QB3 method, which has a MAD value of 2.3. The MAD value of the O3LYP functional improves to 2.4 kcal/mol from the previously reported 3.0 kcal/mol.

  9. Comparison of the knowledge, attitudes, and perception of barriers regarding adverse drug reaction reporting between pharmacy and medical students in Pakistan

    Directory of Open Access Journals (Sweden)

    Muhammad Umair Khan


    Full Text Available Purpose: The goal of this study was to compare the knowledge and attitudes of pharmacy and medical students regarding adverse drug reactions (ADRs, as well as their perceptions of barriers to ADR reporting, in a Higher Education Commission-recognised Pakistani university. Methods: A cross-sectional study was conducted among final-year pharmacy (n=91 and medical (n=108 students in Pakistan from June 1 to July 31, 2014. A self-administered questionnaire was used to collect the data. The responses of pharmacy students were compared to those of medical students. Results: Pharmacy students had a significantly better knowledge of ADRs than medical students (mean±SD, 5.61±1.78 vs. 3.23±1.60; P<0.001. Gender showed a significant relationship to knowledge about ADRs, and male participants were apparently more knowledgeable than their female counterparts (P<0.001. The attitudes of pharmacy students regarding their capability to handle and report ADRs were significantly more positive than those of medical students (P<0.05. In comparison to pharmacy students, a lack of knowledge of where and how to report ADRs was the main barrier that medical students perceived to ADR reporting (P=0.001. Conclusion: Final-year pharmacy students exhibited more knowledge about ADRs and showed more positive attitudes regarding their capacity to handle and report ADRs than final-year medical students.

  10. Study of fission barriers in neutron-rich nuclei using the (p,2p) reaction. Status of SAMURAI-experiment NP1306 SAMURAI14

    Energy Technology Data Exchange (ETDEWEB)

    Reichert, Sebastian [TU Munich (Germany); Collaboration: NP1306-SAMURAI14-Collaboration


    Violent stellar processes are currently assumed to be a major origin of the elements beyond iron and their abundances. The conditions during stellar explosions lead to the so called r-process in which the rapid capture of neutrons and subsequent β decays form heavier elements. This extension of the nuclei stops at the point when the repulsive Coulomb energy induces fission. Its recycling is one key aspect to describe the macroscopic structure of the r-process and the well known elemental abundance pattern. The RIBF at RIKEN is able to provide such neutron rich heavy element beams and a first test with the primary beam {sup 238}U was performed to understand the response of the SAMURAI spectrometer and detectors for heavy beams. The final goal is the definition of the fission barrier height with a resolution of 1 MeV (in σ) using the missing mass method using (p,2p) reactions in inverse kinematics.

  11. Comparison between cross sections, saddle point and scission point barriers for the {sup 32}S+{sup 24}Mg reaction

    Energy Technology Data Exchange (ETDEWEB)

    Santos, T.J.; Carlson, B.V., E-mail: [Instituto Tecnologia de Aeronautica (ITA), Sao Jose dos Campos, SP (Brazil)


    One of the principal characteristics of nuclear multifragmentation is the emission of complex fragments of intermediate mass. The statistical multifragmentation model has been used for many years to describe the distribution of these fragments. An extension of the statistical multifragmentation model to include partial widths and lifetimes for emission, interprets the fragmentation process as the near simultaneous limit of a series of sequential binary decays. In this extension, the expression describing intermediate mass fragment emission is almost identical to that of light particle emission. At lower temperatures, similar expressions have been shown to furnish a good description of very light intermediate mass fragment emission. However, this is usually not considered a good approximation to the emission of heavier fragments. These emissions seem to be determined by the characteristics of the system at the saddle-point and its subsequent dynamical evolution rather than by the scission point. Here, we compare the barriers and decay widths of these different formulations of intermediate fragment emission and analyze the extent to which they remain distinguishable at high excitation energy. (author)


    Linking the physical properties of nanoparticles with differences in their biological activity is critical for understanding their potential toxicity and mode of action. The influence of aggregate size, surface coating, and surface charge on nanosilver's (nanoAg) movement through...

  13. The influence of transfer reactions on the sub-barrier fusion enhancement in the systems {sup 58.64}Ni +, {sup 92,100}Mo

    Energy Technology Data Exchange (ETDEWEB)

    Rehm, K.E.; Jiang, C.L.; Esbensen, H. [and others


    High resolution experiments performed during the past few years demonstrated that the various reaction modes occurring in heavy ion collisions can strongly influence each other. This interrelation of the different reaction modes brings a nuclear structure dependence to the fusion and deep-inelastic channels that were previously described in the framework of pure statistical models. In order to fully understand the interrelation between these reaction channels, a complete set of measurements including elastic and inelastic scattering, few-nucleon transfer and fusion is required. In continuation of our earlier measurements of the fusion cross sections in the system {sup 58,64}Ni + {sup 92,100}Mo we finished the studies of the quasielastic process in these systems. The experiments were done in inverse reaction kinematics using the split-pole spectrograph with its hybrid focal-plane detector for particle identification. The experiments with {sup 100}Mo beams were performed previously. First test runs with {sup 92}Mo showed the possible interference with {sup 98}Mo ions which could be eliminated by using the 13{sup +} charge state from the ECR source. The data from these experiments were completely analyzed. The smallest transfer cross sections are observed for the systems {sup 64}Ni + {sup 100}Mo and {sup 58}Ni + {sup 92}Mo, i.e., the most neutron-rich and neutron-deficient systems, respectively. For the other systems, {sup 64}Ni + {sup 92}Mo and {sup 58}Ni + {sup 100}Mo, the transfer cross sections at energies close to the barrier are about of equal magnitude. This observation does not correlate with the deviation of the experimental fusion cross sections from the coupled-channels predictions. While for {sup 58}Ni + {sup 100}Mo discrepancies between the experimental and theoretical fusion cross sections are observed, the system {sup 64}Ni + {sup 92}Mo which shows about the same transfer yields, is quite well described by the coupled-channels calculations.

  14. Estimation of free energy barriers in the cytoplasmic and mitochondrial aspartate aminotransferase reactions probed by hydrogen-exchange kinetics of C alpha-labeled amino acids with solvent

    Energy Technology Data Exchange (ETDEWEB)

    Julin, D.A.; Wiesinger, H.; Toney, M.D.; Kirsch, J.F. (Univ. of California, Berkeley (USA))


    The existence of the postulated quinonoid intermediate in the cytoplasmic aspartate amino-transferase catalyzed transamination of aspartate to oxaloacetate was probed by determining the extent of transfer of tritium from the C alpha position of tritiated L-aspartate to pyridoxamine 5'-phosphate in single turnover experiments in which washout from the back-reaction was obviated by product trapping. The maximum amount of transferred tritium observed was 0.7%, consistent either with a mechanism in which a fraction of the net transamination reaction proceeds through a quinonoid intermediate or with a mechanism in which this intermediate is formed off the main reaction pathway. It is shown that transfer of labeled hydrogen from the amino acid to cofactor cannot be used to differentiate a stepwise from a concerted transamination mechanism. The amount of tritium transferred is a function of the rate constant for torsional equilibration about the epsilon-amino group of Lys-258, the presumptive abstractor of the C alpha proton; the relative rate constants for hydrogen exchange with solvent versus cofactor protonation; and the tritium isotope effect on this ratio. The free energy barriers facing the covalent intermediate between aldimine and keto acid product (i.e., ketimine and possibly quinonoid) were evaluated relatively by comparing the rates of C alpha-hydrogen exchange in starting amino acid with the rates of keto acid formation. The value of theta (= kexge/kprod) was found to be 2.6 for the reaction of cytoplasmic isozyme with aspartate and ca. 0.5 for that of the mitochondrial form with glutamate.

  15. On the role of dynamical barriers in barrierless-reactions at low energies: S($^1$D) + H$_2$

    CERN Document Server

    Lara, Manuel; Varandas, A J C; Launay, J -M; Aoiz, F J


    Reaction probabilities as a function of total angular momentum and the resulting reaction cross-sections for the collision of open shell S($^1$D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09--10 meV (1--120 K). The quantum mechanical (QM) hyperspherical reactive scattering method and quasi--classical trajectory (QCT) and statistical quasiclassical trajectory (SQCT) approaches were used. Two different ab initio potential energy surfaces (PESs) have been considered. The widely used RKHS PES by Ho et al. (J. Chem. Phys. 116, 4124, 2002) and the recently published DMBE/CBS PES by Song and Varandas (J. Chem. Phys. 130, 134317, 2009). The calculations at low collision energies reveal very different dynamical behaviors on the two PESs. The reactivity on the RKHS PES is found to be considerably larger than that on the DMBE/CBS PES. The observed differences have their origin in two major distinct topography features. Although both PESs are essentially barrierless for equilibrium H--H ...

  16. The role of nuclear reactions in Monte Carlo calculations of absorbed and biological effective dose distributions in hadron therapy

    CERN Document Server

    Brons, S; Elsässer, T; Ferrari, A; Gadioli, E; Mairani, A; Parodi, K; Sala, P; Scholz, M; Sommerer, F


    Monte Carlo codes are rapidly spreading among hadron therapy community due to their sophisticated nuclear/electromagnetic models which allow an improved description of the complex mixed radiation field produced by nuclear reactions in therapeutic irradiation. In this contribution results obtained with the Monte Carlo code FLUKA are presented focusing on the production of secondary fragments in carbon ion interaction with water and on CT-based calculations of absorbed and biological effective dose for typical clinical situations. The results of the simulations are compared with the available experimental data and with the predictions of the GSI analytical treatment planning code TRiP.

  17. Mechanisms of stochastic focusing and defocusing in biological reaction networks: insight from accurate chemical master equation (ACME) solutions. (United States)

    Giirsoy, Gamze; Terebus, Anna; Cao, Youfang; Liang, Jie; Gursoy, Gamze; Terebus, Anna; Youfang Cao; Jie Liang; Gursoy, Gamze; Cao, Youfang; Terebus, Anna; Liang, Jie


    Stochasticity plays important roles in regulation of biochemical reaction networks when the copy numbers of molecular species are small. Studies based on Stochastic Simulation Algorithm (SSA) has shown that a basic reaction system can display stochastic focusing (SF) by increasing the sensitivity of the network as a result of the signal noise. Although SSA has been widely used to study stochastic networks, it is ineffective in examining rare events and this becomes a significant issue when the tails of probability distributions are relevant as is the case of SF. Here we use the ACME method to solve the exact solution of the discrete Chemical Master Equations and to study a network where SF was reported. We showed that the level of SF depends on the degree of the fluctuations of signal molecule. We discovered that signaling noise under certain conditions in the same reaction network can lead to a decrease in the system sensitivities, thus the network can experience stochastic defocusing. These results highlight the fundamental role of stochasticity in biological reaction networks and the need for exact computation of probability landscape of the molecules in the system.

  18. Biological and biochemical methane reactions. Annual report, March 1987-February 1988

    Energy Technology Data Exchange (ETDEWEB)

    Dalton, H.; Willse, A.R.G.; Pienkos, P.T.; Stirling, D.I.


    This project is aimed at determining those features of the enzyme methane monooxygenase that contribute to its catalytic conversion of methane to methanol. Biological and biochemical efforts identified the essential nature of the bi-metal center at the active site of the enzyme, solubilized its more active copper-dependent form, and found and screened many new methanotrophs that function in widely different chemical and physical environments.

  19. Large-scale prediction of adverse drug reactions using chemical, biological, and phenotypic properties of drugs


    Liu, Mei; Wu, Yonghui; Chen, Yukun; Sun, Jingchun; Zhao, Zhongming; Chen, Xue-wen; Matheny, Michael Edwin; Xu, Hua


    Objective Adverse drug reaction (ADR) is one of the major causes of failure in drug development. Severe ADRs that go undetected until the post-marketing phase of a drug often lead to patient morbidity. Accurate prediction of potential ADRs is required in the entire life cycle of a drug, including early stages of drug design, different phases of clinical trials, and post-marketing surveillance. Methods Many studies have utilized either chemical structures or molecular pathways of the drugs to ...

  20. Biologic Treatments for Sports Injuries II Think Tank-Current Concepts, Future Research, and Barriers to Advancement, Part 3: Articular Cartilage. (United States)

    Zlotnicki, Jason P; Geeslin, Andrew G; Murray, Iain R; Petrigliano, Frank A; LaPrade, Robert F; Mann, Barton J; Musahl, Volker


    Focal chondral defects of the articular surface are a common occurrence in the field of orthopaedics. These isolated cartilage injuries, if not repaired surgically with restoration of articular congruency, may have a high rate of progression to posttraumatic osteoarthritis, resulting in significant morbidity and loss of function in the young, active patient. Both isolated and global joint disease are a difficult entity to treat in the clinical setting given the high amount of stress on weightbearing joints and the limited healing potential of native articular cartilage. Recently, clinical interest has focused on the use of biologically active compounds and surgical techniques to regenerate native cartilage to the articular surface, with the goal of restoring normal joint health and overall function. This article presents a review of the current biologic therapies, as discussed at the 2015 American Orthopaedic Society for Sports Medicine (AOSSM) Biologics Think Tank, that are used in the treatment of focal cartilage deficiencies. For each of these emerging therapies, the theories for application, the present clinical evidence, and specific areas for future research are explored, with focus on the barriers currently faced by clinicians in advancing the success of these therapies in the clinical setting.

  1. Reproductive biology of three sponge species of the genus Xestospongia (Porifera: Demospongiae: Petrosida) from the Great Barrier Reef (United States)

    Fromont, J.; Bergquist, P. R.


    The reproductive development of three species of the Petrosida, Xestospongia bergquistia, X. exigua, and X. testudinaria, was monitored for four years on a fringing reef at Orpheus Island, Great Barrier Reef, Australia. All three species were oviparous and female reproductive activity began prior to males becoming active. X. bergquistia and X. testudinaria were gonochoric and broadcast eggs in spawning events that were synchronous within species. Egg development occurred over more than five months in X. bergquistia and X. testudinaria and two months in X. exigua. Spawning was during periods of warm temperature and occurred in October or November for X. bergquistia and X. testudinaria, and January or February for X. exigua. Lunar phase was implicated in timing of spawning of X. testudinaria. Diel timing of spawning in X. testudinaria and X. bergquistia was consistently a morning event.

  2. Spectroscopic investigation on kinetics, thermodynamics and mechanism for electron transfer reaction of iron(III) complex with sulphur centered radical in stimulated biological system. (United States)

    Deepalakshmi, S; Sivalingam, A; Kannadasan, T; Subramaniam, P; Sivakumar, P; Brahadeesh, S T


    Electron transfer reactions of biological organic sulphides with several metal ions to generate sulphide radical cations are a great concern in biochemical process. To understand the mechanism, a stimulated biological system having model compounds, iron(III)-bipyridyl complex with thio-diglycolic acid (TDGA) was investigated. Spectroscopic study reveals the kinetics and thermodynamics of the reaction in aqueous perchloric acid medium. The reaction follows first and fractional order of 0.412 with respect to [Fe(bpy)3](3+) and TDGA, respectively. The oxidation is insensitive to variation in [H(+)] but slightly decreases with increase in ionic strength ([I]). Addition of acrylamide, a radical scavenger has no effect on the rate of the reaction. The high negative value of ΔS(#) (-74.3±1.09 J K(-1) mol(-1)) indicates the complex formed has a definite orientation higher than the reactants. Based on the above results, a suitable reaction mechanism for this reaction is proposed.

  3. Automatic instrument for chemical processing to detect microorganism in biological samples by measuring light reactions (United States)

    Kelbaugh, B. N.; Picciolo, G. L.; Chappelle, E. W.; Colburn, M. E. (Inventor)


    An automated apparatus is reported for sequentially assaying urine samples for the presence of bacterial adenosine triphosphate (ATP) that comprises a rotary table which carries a plurality of sample containing vials and automatically dispenses fluid reagents into the vials preparatory to injecting a light producing luciferase-luciferin mixture into the samples. The device automatically measures the light produced in each urine sample by a bioluminescence reaction of the free bacterial adenosine triphosphate with the luciferase-luciferin mixture. The light measured is proportional to the concentration of bacterial adenosine triphosphate which, in turn, is proportional to the number of bacteria present in the respective urine sample.

  4. Nuclear reactions of the system {sup 6} Li on {sup 58} Ni near the Coulomb barrier; Reacciones nucleares del sistema {sup 6} Li sobre {sup 58} Ni cerca de la barrera de Coulomb

    Energy Technology Data Exchange (ETDEWEB)

    Lizcano, D.; Aguilera, E.F.; Garcia M, H.; Martinez Q, E. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico)


    Protons, alpha particles and deuterons coming from the reactions {sup 6} Li + {sup 58} Ni are detected to three different energy around the Coulomb barrier. The possible effects of the weakly bound character of the projectile are studied and the results are compared with previous data for the system {sup 6} Li + {sup 59} Co. (Author)

  5. The study of the (α, α'f) reaction at 120 MeV on 232Th and 238U (II) : Fission barrier properties deduced from fission probabilities and angular distributions

    NARCIS (Netherlands)

    Plicht, J. van der; Harakeh, M.N.; van der Woude, Adriaan; David, P.; Debrus, J.; Janszen, H.; Schulze, J.


    The fission probabilities and angular distributions of the fission fragments for the (α, α'f) reaction on 232Th and 238U at a bombarding energy of 120 MeV have been measured from about 4 to 14 MeV excitation energy. Evidence for sub-barrier resonances has been found, the negative parity ones occurri

  6. Mechanism and stereoselectivity of biologically important oxygenation reactions of the 7-dehydrocholesterol radical. (United States)

    Rajeev, Ramanan; Sunoj, Raghavan B


    The mechanism of free radical oxygenation of 7-dehydrocholesterol (7-DHC), one of the biologically important sterols, is investigated by using density functional theory. The energetic origin of the product distribution and the stereoelectronic factors involved in various mechanistic pathways are delineated. The addition of triplet molecular oxygen to two types of conjugatively stabilized radicals, generated by the removal of the reactive allylic hydrogens from C9 or C14 positions, respectively denoted as H9 and H14 pathways, is studied. The distortion-interaction analysis of the C-O bond formation transition states suggests that the energetic preference toward the α prochiral face stems from reduced skeletal distortions of the cholesterol backbone as compared to that in the corresponding β prochiral face. This insight derived through a detailed quantitative analysis of the stereocontrolling transition states suggests that the commonly found interpretations solely based on steric interactions between the incoming oxygen and the protruding angular methyl groups (C10, C13 methyls) in the β face calls for adequate refinement. The relative energies of the transition states for molecular oxygen addition to C9, C5, and C14 (where spin densities are higher) and the ensuing products thereof are in agreement with the experimentally reported distribution of oxygenated 7-DHCs.

  7. PEGylation of SPIONs by polycondensation reactions: a new strategy to improve colloidal stability in biological media

    Energy Technology Data Exchange (ETDEWEB)

    Viali, Wesley Renato; Silva Nunes, Eloiza da; Santos, Caio Carvalho dos [Universidade Estadual Paulista, Laboratorio de Materiais Magneticos e Coloides, Departamento de Fisico-quimica, Instituto de Quimica (Brazil); Silva, Sebastiao William da; Aragon, Fermin Herrera; Coaquira, Jose Antonio Huamani; Morais, Paulo Cesar [Universidade de Brasilia, Instituto de Fisica, Nucleo de Fisica Aplicada (Brazil); Jafelicci, Miguel, E-mail: [Universidade Estadual Paulista, Laboratorio de Materiais Magneticos e Coloides, Departamento de Fisico-quimica, Instituto de Quimica (Brazil)


    In this study, we report on a new route of PEGylation of superparamagnetic iron oxide nanoparticles (SPIONs) by polycondensation reaction with carboxylate groups. Structural and magnetic characterizations were performed by X-ray diffractometry (XRD), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), and vibrating sample magnetometry (VSM). The XRD confirmed the spinel structure with a crystallite average diameter in the range of 3.5-4.1 nm in good agreement with the average diameter obtained by TEM (4.60-4.97 nm). The TGA data indicate the presence of PEG attached onto the SPIONs' surface. The SPIONs were superparamagnetic at room temperature with saturation magnetization (M{sub S}) from 36.7 to 54.1 emu/g. The colloidal stability of citrate- and PEG-coated SPIONs was evaluated by means of dynamic light scattering measurements as a function of pH, ionic strength, and nature of dispersion media (phosphate buffer and cell culture media). Our findings demonstrated that the PEG polymer chain length plays a key role in the coagulation behavior of the Mag-PEG suspensions. The excellent colloidal stability under the extreme conditions we evaluated, such as high ionic strength, pH near the isoelectric point, and cell culture media, revealed that suspensions comprising PEG-coated SPION, with PEG of molecular weight 600 and above, present steric stabilization attributed to the polymer chains attached onto the surface of SPIONs.

  8. Cell biology of cancer: BRCA1 and sister chromatid pairing reactions? (United States)

    Skibbens, Robert V


    A significant portion of familial breast/ovarian cancer patients harbors a mutation in Breast Cancer Associated gene 1 (BRCA1). Cells deficient for BRCA1 exhibit chromosome aberrations such as whole chromosome duplications, translocations, inter-sister gaps and gene mis-regulation. Here, new evidence is reviewed that defects in sister chromatid cohesion may contribute directly to cancer cell phenotypes-especially those of BRCA1 mutant cells. Linking cohesion to BRCA1-dependent tumorigenesis are reports that BRCA1-associated components (DNA helicase, RFC, PCNA and genome surveillance factors) are required for efficient sister chromatid cohesion. Other cohesion factors (WAPL, EFO2/ESCO2 and hSecurin) are tightly correlated with various cell-type specific carcinogenesis, in support of a generalized model for cohesion in cancer. Recent findings further reveal that a reciprocal relationship exists in that DNA damage induces new Ctf7/Eco1-dependent sister chromatid pairing reactions that, in turn, are required for efficient DNA repair. Future research into sister chromatid pairing mechanisms are likely to provide critical new insights into the underlying causes of cancer.

  9. Biologic

    CERN Document Server

    Kauffman, L H


    In this paper we explore the boundary between biology and the study of formal systems (logic). In the end, we arrive at a summary formalism, a chapter in "boundary mathematics" where there are not only containers but also extainers ><, entities open to interaction and distinguishing the space that they are not. The boundary algebra of containers and extainers is to biologic what boolean algebra is to classical logic. We show how this formalism encompasses significant parts of the logic of DNA replication, the Dirac formalism for quantum mechanics, formalisms for protein folding and the basic structure of the Temperley Lieb algebra at the foundations of topological invariants of knots and links.

  10. Biological and biomechanical evaluation of interface reaction at conical screw-type implants

    Directory of Open Access Journals (Sweden)

    Seper László


    Full Text Available Abstract Background Initial stability of the implant is, in effect, one of the fundamental criteria for obtaining long-term osseointegration. Achieving implant stability depends on the implant-bone relation, the surgical technique and on the microscopic and macroscopic morphology of the implant used. A newly designed parabolic screw-type dental implant system was tested in vivo for early stages of interface reaction at the implant surface. Methods A total of 40 implants were placed into the cranial and caudal part of the tibia in eight male Göttinger minipigs. Resonance frequency measurements (RFM were made on each implant at the time of fixture placement, 7 days and 28 days thereafter in all animals. Block biopsies were harvested 7 and 28 days (four animals each following surgery. Biomechanical testing, removable torque tests (RTV, resonance frequency analysis; histological and histomorphometric analysis as well as ultrastructural investigations (scanning electron microscopy (SEM were performed. Results Implant stability in respect to the measured RTV and RFM-levels were found to be high after 7 days of implants osseointegration and remained at this level during the experimented course. Additionally, RFM level demonstrated no alteration towards baseline levels during the osseointegration. No significant increase or decrease in the mean RFM (6029 Hz; 6256 Hz and 5885 Hz after 0-, 7- and 28 days were observed. The removal torque values show after 7 and 28 days no significant difference. SEM analysis demonstrated a direct bone to implant contact over the whole implant surface. The bone-to-implant contact ratio increased from 35.8 ± 7.2% to 46.3 ± 17.7% over time (p = 0,146. Conclusion The results of this study indicate primary stability of implants which osseointegrated with an intimate bone contact over the whole length of the implant.

  11. Toward High School Biology: Helping Middle School Students Understand Chemical Reactions and Conservation of Mass in Nonliving and Living Systems. (United States)

    Herrmann-Abell, Cari F; Koppal, Mary; Roseman, Jo Ellen


    Modern biology has become increasingly molecular in nature, requiring students to understand basic chemical concepts. Studies show, however, that many students fail to grasp ideas about atom rearrangement and conservation during chemical reactions or the application of these ideas to biological systems. To help provide students with a better foundation, we used research-based design principles and collaborated in the development of a curricular intervention that applies chemistry ideas to living and nonliving contexts. Six eighth grade teachers and their students participated in a test of the unit during the Spring of 2013. Two of the teachers had used an earlier version of the unit the previous spring. The other four teachers were randomly assigned either to implement the unit or to continue teaching the same content using existing materials. Pre- and posttests were administered, and the data were analyzed using Rasch modeling and hierarchical linear modeling. The results showed that, when controlling for pretest score, gender, language, and ethnicity, students who used the curricular intervention performed better on the posttest than the students using existing materials. Additionally, students who participated in the intervention held fewer misconceptions. These results demonstrate the unit's promise in improving students' understanding of the targeted ideas.

  12. Nitric oxide and nitrous oxide turnover in natural and engineered microbial communities: biological pathways, chemical reactions and novel technologies

    Directory of Open Access Journals (Sweden)

    Frank eSchreiber


    Full Text Available Nitrous oxide (N2O is an environmentally important atmospheric trace gas because it is an effective greenhouse gas and it leads to ozone depletion through photo-chemical nitric oxide (NO production in the stratosphere. Mitigating its steady increase in atmospheric concentration requires an understanding of the mechanisms that lead to its formation in natural and engineered microbial communities. N2O is formed biologically from the oxidation of hydroxylamine (NH2OH or the reduction of nitrite (NO2- to NO and further to N2O. Our review of the biological pathways for N2O production shows that apparently all organisms and pathways known to be involved in the catabolic branch of microbial N-cycle have the potential to catalyze the reduction of NO2- to NO and the further reduction of NO to N2O, while N2O formation from NH2OH is only performed by ammonia oxidizing bacteria. In addition to biological pathways, we review important chemical reactions that can lead to NO and N2O formation due to the reactivity of NO2-, NH2OH and nitroxyl (HNO. Moreover, biological N2O formation is highly dynamic in response to N-imbalance imposed on a system. Thus, understanding NO formation and capturing the dynamics of NO and N2O build-up are key to understand mechanisms of N2O release. Here, we discuss novel technologies that allow experiments on NO and N2O formation at high temporal resolution, namely NO and N2O microelectrodes and the dynamic analysis of the isotopic signature of N2O with quantum cascade laser based absorption spectroscopy. In addition, we introduce other techniques that use the isotopic composition of N2O to distinguish production pathways and findings that were made with emerging molecular techniques in complex environments. Finally, we discuss how a combination of the presented tools might help to address important open questions on pathways and controls of nitrogen flow through complex microbial communities that eventually lead to N2O build-up.

  13. Application of macromolecular compound and drug biological barrier in preventing tendon adhesion%高分子化合物及药物薄膜屏障在预防肌腱损伤中的应用

    Institute of Scientific and Technical Information of China (English)



    OBJECTIVE: To explore the mechanisms of chitosan, absorbable membrane, and hyaluric acid in preventing adhesion following tendon injury. METHODS: The Chinese Journal Full-text Database, as well as Pubmed database, were retrieved with key words of tendon adhesion, high polymer biological barrier, several Ding keeps out, absorbability antiseize continually membrane, and hyaluric acid. The quality, as well as inflammatory reaction surrounding tensions were served as evaluate indexes, accordingly, the English and Chinese papers regarding mechanisms of chitosan, absorbable membrane, and hyaluric acid in preventing tendon adhesion were included. Studies concerning other biomaterials were excluded. RESULTS: A total of 223 papers were obtained by initial search with computer. According to inclusion criteria, the related papers were analyzed. Adhesion formation associated with tendon surgery is a widespread problem. Tendon healing was classically considered to occur through extrinsic and intrinsic healing, in which the extrinsic healing was closely associated with the formation of adhesion or scar, so if we can accelerate proliferation of granulation tissue, inhibit the extrinsic healing of the tendon, the purpose of preventing tendon adhesion formation could be achieved. As a result, macromolecular compound and drug biology barrier were widely used. CONCLUSION: High polymer biological barrier can relieve tendon adhesion by its barrier function and pharmacologic action to regulate healing mechanisms.%目的:探讨几丁搪、可吸收性防粘连膜、透明质酸3种高分子生物屏障材料对肌腱损伤导致的肌腱粘连的预防机制和作用原理.方法:以肌腱粘连,高分子生物屏障,几丁搪,可吸收性防粘连膜,透明质酸为检索词,检索中国期刊全文数据库(1999-01/2009-06),以tendon adhesion,high polymer biology barrier,several Ding keeps out,absorbability antiseize continually membrane,hyaluric acid

  14. H/Br Exchange in BBr3 by HSiR3 (R = H, CH3, C2H5): Origin of DFT Failures to Describe a Seemingly Innocuous Reaction Barrier (United States)

    Rakow, Julia R.; Tüllmann, Sandor; Holthausen, Max C.


    We investigate the suitability of density functional theory (DFT) and second order Møller-Plesset perturbation theory (MP2) for the title reaction, which serves as a model to represent the key step in a recently developed B-C bond formation reaction. CBS-QB3 is employed as a reference throughout this study. The classical barrier height associated with the concerted transition state for the H/Br exchange reaction poses a serious challenge to most standard GGAs or hybrid functionals. In particular the popular B3LYP hybrid functional shows dramatically overestimated reaction barriers (by 12 kcal mol-1) for the largest system with R = C2H5. We find that a proper description of intramolecular dispersion interactions arising in the transition state is crucial for a correct assessment of this reaction and that the inclusion of Grimme's empirical dispersion correction effectively compensates for most of the errors to a large extent. In conclusion we find a pleasing performance of the dispersion corrected functionals B2PLYP-D or B3LYP-D for the present set of systems if used in combination with basis sets of triple-ζ quality, which we recommend for future quantum chemical studies on related systems. Also the recently devised M05-2X hybrid meta-GGA shows an excellent performance, in particular if used in combination with the small SVP basis.

  15. [An increase in efficiency of adaptations and a weakening of organism protective reactions in the process of biological evolution]. (United States)

    Ivanov, K P


    The main direction of evolution of living organisms is development of the central nervous system and sense organ, an increase of energy exchange development of homoiothermia, development of the more and more complex forms of behavior, an increase in energy expenditure in connection with an increase of the organism activity, and development of adaptation to the habitat. Such fundamental processes were subjected and have been subjected to numerous studies and discussions. However, in different animals there exist different species peculiarities of evolution of physiological functions, from which finally formed are fundamental evolutionary processes. We studied some of these specific processes by dividing them into two categories. The first category is "Increase of efficiency of adaptation" in development of biological evolution. By this term we mean development of amazing by perfection specific physiological mechanisms of adaptive character. The second category is "Weakening of protective organism reactions". By this we understand disturbance of protective mechanisms of the organism immune system, discoordination of movement of leukocytes along microvessels, the absence of efficient collateral circulation in brain and in heart, etc.

  16. Scaffold oriented synthesis. Part 4: design, synthesis and biological evaluation of novel 5-substituted indazoles as potent and selective kinase inhibitors employing heterocycle forming and multicomponent reactions. (United States)

    Akritopoulou-Zanze, Irini; Wakefield, Brian D; Gasiecki, Alan; Kalvin, Douglas; Johnson, Eric F; Kovar, Peter; Djuric, Stevan W


    We report the synthesis and biological evaluation of 5-substituted indazoles as kinase inhibitors. The compounds were synthesized in a parallel synthesis fashion from readily available starting materials employing heterocycle forming and multicomponent reactions and were evaluated against a panel of kinase assays. Potent inhibitors were identified for Gsk3β, Rock2, and Egfr.

  17. Skin barrier function

    DEFF Research Database (Denmark)


    Renowned experts present the latest knowledge Although a very fragile structure, the skin barrier is probably one of the most important organs of the body. Inward/out it is responsible for body integrity and outward/in for keeping microbes, chemicals, and allergens from penetrating the skin. Since...... the role of barrier integrity in atopic dermatitis and the relationship to filaggrin mutations was discovered a decade ago, research focus has been on the skin barrier, and numerous new publications have become available. This book is an interdisciplinary update offering a wide range of information...... on the subject. It covers new basic research on skin markers, including results on filaggrin and on methods for the assessment of the barrier function. Biological variation and aspects of skin barrier function restoration are discussed as well. Further sections are dedicated to clinical implications of skin...

  18. Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection (United States)


    change of O2 spin, at the barrier [Fig. 3]; i.e., the corresponding diabatic surfaces cross. Far from the Al surface, the triplet state is...previous theoretical models, in particular nonadiabatic [17] or diabatic [16] approaches, which also find an energy barrier consistent with experiment...crossings of different diabatic O2 spin configuration sur- faces are accommodated by small spin fluctuations within the metal surface. For parallel

  19. 介质阻挡放电等离子体与重油反应的研究%Reaction of dielectric barrier discharge plasma with crude oil

    Institute of Scientific and Technical Information of China (English)

    于红; 凌伟; 赵明; 王杰祥; 刘彦民


    Heavy oil was treated in dielectric barrier discharge (DBD) plasma reactor with air and argon used as the work gas respectively. When air was used,the oil became more viscous. Results from Fourier transform infrared spectroscopy measurement and the SARA analysis showed that the oil colloidal system was destroyed,a lot of gas was produced,and heavier components (Resin and asphaltene) left in oil. To make the analysis and explanation easier,argon was used as work gas. Gas chromatography (FID and TCD) was used to analyze the gas production,there were lot of C1-C5 hydrocarbons,and H2 was also of great concentration. Total content of hydrogen and methane is more than 70% of gaseous product. This showed that the cracking of heavy oil occurred. Heavy oil mobility was deteriorated by plasma,this indicated that polymerization reaction occurred as well as heavy oil was cracked.%分别采用空气、氩气大气压介质阻挡放电(DBD)等离子体对重油进行了处理.对经空气DBD等离子体处理后的重油进行粘温特性分析,发现重油粘度升高,流动性变差.红外光谱和四组分分析结果表明重油的重质组分含量升高,重油胶体体系被破坏,同时生成大量刺激性气味气体.为了便于分析气态产物的成分和含量,采用大气压氩气DBD等离子体处理重油并收集气体产物.气相色谱分析发现生成气中含有大量C1-C5的烃类和一定量氢气,其中氢气和甲烷含量占生成气的70%以上.实验结果表明重油在等离子体作用下既发生裂解又发生聚合反应,既生成低碳烃类,本身的流动性也变差.

  20. A construção social de gênero na Biologia: preconceitos e obstáculos na biologia molecular Social construction of gender in biology: prejudice and barriers in molecular biology

    Directory of Open Access Journals (Sweden)

    Neide Mayumi Osada


    Full Text Available Este paper tem como objetivo analisar a presença de homens e mulheres nas ciências biológicas a partir do Projeto Genoma Fapesp (PGF. Baseado nos estudos sociais das ciências e nos estudos de gênero em ciências, pretende-se, portanto, entender as principais razões que levam ao avanço mais lento na carreira das mulheres pesquisadoras, analisar como ocorre a participação das mulheres na construção das ciências e, por fim, avaliar os principais obstáculos por elas enfrentados.This paper analyses the presence of women and men in Biological Sciences, specifically at the Fapesp Genome Project. Considering the Social Studies of Sciences and Gender Studies, this article highlights the barrier and prejudices women face in their scientific carrier and show how this reproduces a situation in which men advance faster than women.

  1. Biodegradability enhancement of a leachate after biological lagooning using a solar driven photo-Fenton reaction, and further combination with an activated sludge biological process, at pre-industrial scale. (United States)

    Silva, Tânia F C V; Fonseca, Amélia; Saraiva, Isabel; Vilar, Vítor J P; Boaventura, Rui A R


    This work proposes an integrated leachate treatment strategy, combining a solar photo-Fenton reaction, to enhance the biodegradability of the leachate from an aerated lagoon, with an activated sludge process, under aerobic and anoxic conditions, to achieve COD target values and nitrogen content according to the legislation. The efficiency and performance of the photo-Fenton reaction, concerning a sludge removal step after acidification, defining the optimum phototreatment time to reach a biodegradable wastewater that can be further oxidized in a biological reactor and, activation sludge biological process, defining the nitrification and denitrification reaction rates, alkalinity balance and methanol dose necessary as external carbon source, was evaluated in the integrated system at a scale close to industrial. The pre-industrial plant presents a photocatalytic system with 39.52 m(2) of compound parabolic collectors (CPCs) and 2 m(3) recirculation tank and, an activated sludge biological reactor with 3 m(3) capacity. Leachate biodegradability enhancement by means of a solar driven photo-Fenton process was evaluated using direct biodegradability tests, as Zahn-Wellens method, and indirect measure according to average oxidation state (AOS), low molecular carboxylic acids content (fast biodegradable character) and humic substances (recalcitrant character) concentration. Due to high variability of leachate composition, UV absorbance on-line measurement was established as a useful parameter for photo-Fenton reaction control.

  2. Vesicular catalysis of an S(N)2 reaction : Toward understanding the influence of glycolipids on reactions proceeding at the interface of biological membranes

    NARCIS (Netherlands)

    Klijn, JE; Engberts, JBFN


    The kinetics of the S(N)2 reaction of a series of aromatic alkylsulfonates with water and bromide ions in membrane mimetic media have been investigated. These media include vesicles formed from only synthetic amphiphiles, vesicles composed only of phospholipids and mixtures of these components. Spec

  3. Vesicular catalysis of an S(N)2 reaction: Toward understanding the influence of glycolipids on reactions proceeding at the interface of biological membranes

    NARCIS (Netherlands)

    Klijn, JE; Engberts, JBFN


    The kinetics of the S(N)2 reaction of a series of aromatic alkylsulfonates with water and bromide ions in membrane mimetic media have been investigated. These media include vesicles formed from only synthetic amphiphiles, vesicles composed only of phospholipids and mixtures of these components. Spec

  4. Free radicals: how do we stand them? Anaerobic and aerobic free radical (chain) reactions involved in the use of fluorogenic probes and in biological systems. (United States)

    Liochev, Stefan I


    Biologically significant conclusions have been based on the use of fluorogenic and luminogenic probes for the detection of reactive species. The basic mechanisms of the processes involved have not been satisfactorily elucidated. In the present work, the mechanism of the enzyme and photosensitized oxidation of NAD(P)H by resorufin is analyzed and appears to involve both aerobic and anaerobic free radical chain reactions. There are two major fallouts of this analysis. Many of the conclusions about the participation of radicals based on the use of probes such as resorufin and Amplex red need reevaluation. It is also concluded that anaerobic free radical reactions may be biologically significant, and the possible existence of enzymatic systems to eliminate certain free radicals is discussed.

  5. A computational systems biology software platform for multiscale modeling and simulation: Integrating whole-body physiology, disease biology, and molecular reaction networks

    Directory of Open Access Journals (Sweden)

    Thomas eEissing


    Full Text Available Today, in silico studies and trial simulations already complement experimental approaches in pharmaceutical R&D and have become indispensable tools for decision making and communication with regulatory agencies. While biology is multi-scale by nature, project work and software tools usually focus on isolated aspects of drug action, such as pharmacokinetics at the organism scale or pharmacodynamic interaction on the molecular level. We present a modeling and simulation software platform consisting of PK-Sim® and MoBi® capable of building and simulating models that integrate across biological scales. A prototypical multiscale model for the progression of a pancreatic tumor and its response to pharmacotherapy is constructed and virtual patients are treated with a prodrug activated by hepatic metabolization. Tumor growth is driven by signal transduction leading to cell cycle transition and proliferation. Free tumor concentrations of the active metabolite inhibit Raf kinase in the signaling cascade and thereby cell cycle progression. In a virtual clinical study, the individual therapeutic outcome of the chemotherapeutic intervention is simulated for a large population with heterogeneous genomic background. Thereby, the platform allows efficient model building and integration of biological knowledge and prior data from all biological scales. Experimental in vitro model systems can be linked with observations in animal experiments and clinical trials. The interplay between patients, diseases, and drugs and topics with high clinical relevance such as the role of pharmacogenomics, drug-drug or drug-metabolite interactions can be addressed using this mechanistic, insight driven multiscale modeling approach.

  6. A computational systems biology software platform for multiscale modeling and simulation: integrating whole-body physiology, disease biology, and molecular reaction networks. (United States)

    Eissing, Thomas; Kuepfer, Lars; Becker, Corina; Block, Michael; Coboeken, Katrin; Gaub, Thomas; Goerlitz, Linus; Jaeger, Juergen; Loosen, Roland; Ludewig, Bernd; Meyer, Michaela; Niederalt, Christoph; Sevestre, Michael; Siegmund, Hans-Ulrich; Solodenko, Juri; Thelen, Kirstin; Telle, Ulrich; Weiss, Wolfgang; Wendl, Thomas; Willmann, Stefan; Lippert, Joerg


    Today, in silico studies and trial simulations already complement experimental approaches in pharmaceutical R&D and have become indispensable tools for decision making and communication with regulatory agencies. While biology is multiscale by nature, project work, and software tools usually focus on isolated aspects of drug action, such as pharmacokinetics at the organism scale or pharmacodynamic interaction on the molecular level. We present a modeling and simulation software platform consisting of PK-Sim(®) and MoBi(®) capable of building and simulating models that integrate across biological scales. A prototypical multiscale model for the progression of a pancreatic tumor and its response to pharmacotherapy is constructed and virtual patients are treated with a prodrug activated by hepatic metabolization. Tumor growth is driven by signal transduction leading to cell cycle transition and proliferation. Free tumor concentrations of the active metabolite inhibit Raf kinase in the signaling cascade and thereby cell cycle progression. In a virtual clinical study, the individual therapeutic outcome of the chemotherapeutic intervention is simulated for a large population with heterogeneous genomic background. Thereby, the platform allows efficient model building and integration of biological knowledge and prior data from all biological scales. Experimental in vitro model systems can be linked with observations in animal experiments and clinical trials. The interplay between patients, diseases, and drugs and topics with high clinical relevance such as the role of pharmacogenomics, drug-drug, or drug-metabolite interactions can be addressed using this mechanistic, insight driven multiscale modeling approach.

  7. Reaction of long-lived radicals and vitamin C in γ-irradiated mammalian cells and their model system at 295 K. Tunneling reaction in biological system (United States)

    Matsumoto, Takuro; Miyazaki, Tetsuo; Kosugi, Yoshio; Kumada, Takayuki; Koyama, Sinji; Kodama, Seiji; Watanabe, Masami


    When golden hamster embryo (GHE) cells or concentrated albumin solution (0.1 kg dm -3) that is a model system of cells is irradiated with γ-rays at 295 K, organic radicals produced can be observed by ESR. The organic radicals survive at both 295 and 310 K for such a long time as 20 h. The long-lived radicals in GHE cells and the albumin solution react with vitamin C by the rate constants of 0.007 dm 3 mol -1 s -1 and 0.014 dm 3 mol -1 s -1, respectively. The long-lived radicals in human cells cause gene mutation, which is suppressed by addition of vitamin C. The isotope effect on the rate constant ( k) for the reaction of the long-lived radicals and vitamin C has been studied in the albumin solution by use of protonated vitamin C and deuterated vitamin C. The isotope effect ( kH/ kD) was more than 20 ≈ 50 and was interpreted in terms of tunneling reaction.

  8. A new all-round density functional based on spin states and SN2 barriers (United States)

    Swart, Marcel; Solà, Miquel; Bickelhaupt, F. Matthias


    We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and SN2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Solà, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one could obtain both the good performance of OPBE for spin states and reaction barriers and that of PBE for weak interactions within one and the same (SSB-sw) functional. Here we fine tuned this functional and include a portion of the KT functional and Grimme's dispersion correction to account for π-π stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, π-π stacking, spin-state splittings, accuracy of geometries, reaction barriers).

  9. Biological Fireproof Barrier Construction and its Fireproof Performance in Tonghai%通海县生物防火隔离带营建及其防火性能研究

    Institute of Scientific and Technical Information of China (English)



    Biological fireproof harrier dominated by Alnus nepalensis and Alnus ferdinamd tree species, which total of 21 , and 25 m wide, 36 km length were built in Hexi, Jiujie, Sijie Township from 2002 to 2005. The effect of fire prevention has been analyzed, results showed that barrier tree of biological fireproof grows rapidly, and have a good function of fire resistance, also, build biological fireproof barrier was economy and with mature technology which can be used wildly.%2002~2005年,在通海县河西、九街、四街镇人工营造以旱冬瓜、川滇桤木为主栽树种的生物防火隔离带,共计21条,宽25m,总长36km.对所营造防火林带的防火效果进行调查分析,结果认为,防火林带树木生长讯速,抗火、耐火性强,有较好的阻火、隔火、断火功能,且节约经费,营造技术较为成熟,可以推广应用.

  10. The biological significance of brain barrier mechanisms: help or hindrance in drug delivery to the central nervous system? [version 1; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Norman R. Saunders


    Full Text Available Barrier mechanisms in the brain are important for its normal functioning and development. Stability of the brain’s internal environment, particularly with respect to its ionic composition, is a prerequisite for the fundamental basis of its function, namely transmission of nerve impulses. In addition, the appropriate and controlled supply of a wide range of nutrients such as glucose, amino acids, monocarboxylates, and vitamins is also essential for normal development and function. These are all cellular functions across the interfaces that separate the brain from the rest of the internal environment of the body. An essential morphological component of all but one of the barriers is the presence of specialized intercellular tight junctions between the cells comprising the interface: endothelial cells in the blood-brain barrier itself, cells of the arachnoid membrane, choroid plexus epithelial cells, and tanycytes (specialized glial cells in the circumventricular organs. In the ependyma lining the cerebral ventricles in the adult brain, the cells are joined by gap junctions, which are not restrictive for intercellular movement of molecules. But in the developing brain, the forerunners of these cells form the neuroepithelium, which restricts exchange of all but the smallest molecules between cerebrospinal fluid and brain interstitial fluid because of the presence of strap junctions between the cells. The intercellular junctions in all these interfaces are the physical basis for their barrier properties. In the blood-brain barrier proper, this is combined with a paucity of vesicular transport that is a characteristic of other vascular beds. Without such a diffusional restrain, the cellular transport mechanisms in the barrier interfaces would be ineffective. Superimposed on these physical structures are physiological mechanisms as the cells of the interfaces contain various metabolic transporters and efflux pumps, often ATP-binding cassette (ABC

  11. Development of proton-transfer reaction mass spectrometry techniques : detection of trace gases in biology and medicine

    NARCIS (Netherlands)

    Steeghs, Marco Matheus Louis


    The measurement of small quantities of gases and volatiles in air is used nowadays in many different fields of science, such as chemistry, physics, biology, food science and medicine. The study of these minute quantities of gases requires highly sensitive detectors. Using such detectors to monitor t

  12. More Ideas for Monitoring Biological Experiments with the BBC Computer: Absorption Spectra, Yeast Growth, Enzyme Reactions and Animal Behaviour. (United States)

    Openshaw, Peter


    Presented are five ideas for A-level biology experiments using a laboratory computer interface. Topics investigated include photosynthesis, yeast growth, animal movements, pulse rates, and oxygen consumption and production by organisms. Includes instructions specific to the BBC computer system. (CW)

  13. Enzymes as modular catalysts for redox half-reactions in H2-powered chemical synthesis: from biology to technology (United States)

    Reeve, Holly A.; Ash, Philip A.; Park, HyunSeo; Huang, Ailun; Posidias, Michalis; Tomlinson, Chloe; Lenz, Oliver


    The present study considers the ways in which redox enzyme modules are coupled in living cells for linking reductive and oxidative half-reactions, and then reviews examples in which this concept can be exploited technologically in applications of coupled enzyme pairs. We discuss many examples in which enzymes are interfaced with electronically conductive particles to build up heterogeneous catalytic systems in an approach which could be termed synthetic biochemistry. We focus on reactions involving the H+/H2 redox couple catalysed by NiFe hydrogenase moieties in conjunction with other biocatalysed reactions to assemble systems directed towards synthesis of specialised chemicals, chemical building blocks or bio-derived fuel molecules. We review our work in which this approach is applied in designing enzyme-modified particles for H2-driven recycling of the nicotinamide cofactor NADH to provide a clean cofactor source for applications of NADH-dependent enzymes in chemical synthesis, presenting a combination of published and new work on these systems. We also consider related photobiocatalytic approaches for light-driven production of chemicals or H2 as a fuel. We emphasise the techniques available for understanding detailed catalytic properties of the enzymes responsible for individual redox half-reactions, and the importance of a fundamental understanding of the enzyme characteristics in enabling effective applications of redox biocatalysis. PMID:28062838

  14. Enzymes as modular catalysts for redox half-reactions in H2-powered chemical synthesis: from biology to technology. (United States)

    Reeve, Holly A; Ash, Philip A; Park, HyunSeo; Huang, Ailun; Posidias, Michalis; Tomlinson, Chloe; Lenz, Oliver; Vincent, Kylie A


    The present study considers the ways in which redox enzyme modules are coupled in living cells for linking reductive and oxidative half-reactions, and then reviews examples in which this concept can be exploited technologically in applications of coupled enzyme pairs. We discuss many examples in which enzymes are interfaced with electronically conductive particles to build up heterogeneous catalytic systems in an approach which could be termed synthetic biochemistry We focus on reactions involving the H(+)/H2 redox couple catalysed by NiFe hydrogenase moieties in conjunction with other biocatalysed reactions to assemble systems directed towards synthesis of specialised chemicals, chemical building blocks or bio-derived fuel molecules. We review our work in which this approach is applied in designing enzyme-modified particles for H2-driven recycling of the nicotinamide cofactor NADH to provide a clean cofactor source for applications of NADH-dependent enzymes in chemical synthesis, presenting a combination of published and new work on these systems. We also consider related photobiocatalytic approaches for light-driven production of chemicals or H2 as a fuel. We emphasise the techniques available for understanding detailed catalytic properties of the enzymes responsible for individual redox half-reactions, and the importance of a fundamental understanding of the enzyme characteristics in enabling effective applications of redox biocatalysis.

  15. Synthesis of a Biologically Active Oxazol-5-(4H)-One via an Erlenmeyer-Plo¨chl Reaction (United States)

    Rodrigues, Catarina A. B.; Martinho, Jose´ M. G.; Afonso, Carlos A. M.


    The synthesis of (Z)-4-(4-nitrobenzylidene)-2- phenyloxazol-5(4"H")-one, which is a potent immunomodulator and tyrosinase inhibitor, is described as an experiment for an upper-division undergraduate organic chemistry laboratory course. This compound is produced via an Erlenmeyer-Plo¨chl reaction in the absence of any additional solvents…

  16. Development of a Polymerase Chain Reaction Assay for Detection of Burkholderia mallei, a Potent Biological Warfare Agent



    Burkholderia mallei is the etiological agent of glanders, primarily a disease of equines. B. mallei is closely related to B. pseudomallei, the causative agent of melioidosis. Therefore, detection of B. mallei and its differentiation from B. pseudomallei, has always been troublesome. In present investigation, a B. mallei specific DNA sequence was identified by performing BLASTn search using ~3000 ORFs of B. mallei NCTC 10229. A polymerase chain reaction (PCR) assay with internal amplification ...


    Institute of Scientific and Technical Information of China (English)


    In this paper,we consider the reaction diffusion equations with strong generic delay kernel and non-local effect,which models the microbial growth in a flow reactor.The existence of traveling waves is established for this model.More precisely,using the geometric singular perturbation theory,we show that traveling wave solutions exist provided that the delay is sufficiently small with the strong generic delay kernel.

  18. [Use of reactions with Limulus amoebocyte lysate (LAL) to determine biological activity of lipopolysaccharides from reference and clinical strains of the Bacteroides fragilis group]. (United States)

    Rokosz, Alicja; Fiejka, Maria; Górska, Paulina; Aleksandrowicz, Janina; Meisel-Mikołajczyk, Felicja; Łuczak, MirosŁaw


    The aim of this study was to determine and compare a biological activity of lipopolysaccharides (LPS) from reference and clinical strains of strictly anaerobic bacteria belonging to the Bacteroides fragilis group (BFG) by means of quantitative, photometric BET (LAL) method with Limulus polyphemus amoebocyte lysate and chromogenic substrate S-2423. Lipopolysaccharides of five BFG species were extracted by Westphal and Jann method (1965) from eight reference and two clinical strains of B. fragilis group. Crude LPS preparations were purified according to the procedure described by Gmeiner (1975) with ultracentrifugation and nuclease treatment. Biological activities of bacterial endotoxins were determined by quantitative BET method with chromogenic substrate S-2423 (ENDOCHROME kit, Charles River Endosafe Ltd., USA). Tests were performed according to the producer's recommendations. E. coli O55:B5 LPS was applied to compare its activity in reaction with LAL reagent with activities of LPS preparations from rods of the Bacteroides genus. Among examined bacterial compounds the most active in BET method was E. coli O55:B5 LPS. Activities of lipopolysaccharides from five species of BFG rods in reaction with Limulus amoebocyte lysate were differentiated. Greater ability to activate LAL proenzyme revealed lipopolysaccharides of these species of the Bacteroides genus, which are important from the clinical point of view--B. fragilis and B. thetaiotaomicron.

  19. Determination of the cis-trans isomerization barriers of L-alanyl-L-proline in aqueous solutions and at water/hydrophobic interfaces by on-line temperature-jump relaxation HPLC and dynamic on-column reaction HPLC. (United States)

    Shibukawa, Masami; Miyake, Ayaka; Eda, Sayaka; Saito, Shingo


    Proline cis-trans isomerization is known to play a key role in the rate-determining steps of protein folding. It is thus very important to understand the influence of environments, not only bulk solutions but also microenvironments such as interfaces, on the isomerization reaction of proline peptides. Here we present two HPLC methods for measurements of kinetic and equilibrium parameters for the isomerization reactions in bulk solutions and at liquid/solid interfaces. On-line temperature-jump relaxation HPLC (T-jump HPLC) allows the determination of forward and reverse rate constants of the isomerization in a bulk solution by monitoring the whole time course of conversion of pure isomers from both sides of the reaction, in contrast to other HPLC and capillary zone electrophoresis as well as spectrometric and calorimetric methods, which use a mixture of the isomers. We can then determine cis-trans isomerization barriers of the peptide at liquid/solid interfaces from the kinetic data obtained by dynamic on-column reaction HPLC and T-jump HPLC. We observed that the interconversion around the peptide bond for l-alanyl-l-proline (Ala-Pro) in water is accelerated at the surfaces of an alkyl-bonded silica and a poly(styrene-divinylbenzene) copolymer resin, and this is caused by a remarkable decrease in the enthalpy of activation. The molecular structures of the cis and trans forms of Ala-Pro estimated by quantum mechanics calculation reveal that an equilibrium shift toward the cis form as well as the rapid isomerization of Ala-Pro at the water/hydrophobic interfaces can be attributed to the lower polarity of the interfacial water at the surfaces of the hydrophobic materials compared to that of bulk water.

  20. Atmospheric pressure plasma produced inside a closed package by a dielectric barrier discharge in Ar/CO2 for bacterial inactivation of biological samples

    DEFF Research Database (Denmark)

    Chiper, Alina Silvia; Chen, Weifeng; Mejlholm, Ole


    The generation and evaluation of a dielectric barrier discharge produced inside a closed package made of a commercially available packaging film and filled with gas mixtures of Ar/CO2 at atmospheric pressure is reported. The discharge parameters were analysed by electrical measurements and optical...... emission spectroscopy in two modes of operation: trapped gas atmosphere and flowing gas atmosphere. Gas temperature was estimated using the OH(A–X) emission spectrum and the rotational temperature reached a saturation level after a few minutes of plasma running. The rotational temperature was almost three...

  1. [The validation of kit of reagents for quantitative detection of DNA of human cytomegalovirus in biological material using polymerase chain reaction technique in real time operation mode]. (United States)

    Sil'veĭstrova, O Iu; Domonova, É A; Shipulina, O Iu


    The validation of kit of reagents destined to detection and quantitative evaluation of DNA of human cytomegalovirus in biological material using polymerase chain reaction technique in real time operation mode was implemented. The comparison was made against international WHO standard--The first WHO international standard for human cytomegalovirus to implement measures the kit of reagents "AmpliSens CMV-screen/monitor-FL" and standard sample of enterprise DNA HCMV (The central research institute of epidemiology of Rospotrebnadzor) was applied. The fivefold dilution of international WHO standard and standard sample of enterprise were carried out in concentrations of DNA HCMV from 106 to 102. The arrangement of polymerase chain reaction and analysis of results were implemented using programed amplifier with system of detection of fluorescent signal in real-time mode "Rotor-Gene Q" ("Qiagen", Germany). In the total of three series of experiments, all stages of polymerase chain reaction study included, the coefficient of translation of quantitative evaluation of DNA HCMV from copy/ml to ME/ml equal to 0.6 was introduced for this kit of reagents.

  2. Simulation of reaction diffusion processes over biologically relevant size and time scales using multi-GPU workstations. (United States)

    Hallock, Michael J; Stone, John E; Roberts, Elijah; Fry, Corey; Luthey-Schulten, Zaida


    Simulation of in vivo cellular processes with the reaction-diffusion master equation (RDME) is a computationally expensive task. Our previous software enabled simulation of inhomogeneous biochemical systems for small bacteria over long time scales using the MPD-RDME method on a single GPU. Simulations of larger eukaryotic systems exceed the on-board memory capacity of individual GPUs, and long time simulations of modest-sized cells such as yeast are impractical on a single GPU. We present a new multi-GPU parallel implementation of the MPD-RDME method based on a spatial decomposition approach that supports dynamic load balancing for workstations containing GPUs of varying performance and memory capacity. We take advantage of high-performance features of CUDA for peer-to-peer GPU memory transfers and evaluate the performance of our algorithms on state-of-the-art GPU devices. We present parallel e ciency and performance results for simulations using multiple GPUs as system size, particle counts, and number of reactions grow. We also demonstrate multi-GPU performance in simulations of the Min protein system in E. coli. Moreover, our multi-GPU decomposition and load balancing approach can be generalized to other lattice-based problems.

  3. Field-controlled electron transfer and reaction kinetics of the biological catalytic system of microperoxidase-11 and hydrogen peroxide

    Directory of Open Access Journals (Sweden)

    Yongki Choi


    Full Text Available Controlled reaction kinetics of the bio-catalytic system of microperoxidase-11 and hydrogen peroxide has been achieved using an electrostatic technique. The technique allowed independent control of 1 the thermodynamics of the system using electrochemical setup and 2 the quantum mechanical tunneling at the interface between microperoxidase-11 and the working electrode by applying a gating voltage to the electrode. The cathodic currents of electrodes immobilized with microperoxidase-11 showed a dependence on the gating voltage in the presence of hydrogen peroxide, indicating a controllable reduction reaction. The measured kinetic parameters of the bio-catalytic reduction showed nonlinear dependences on the gating voltage as the result of modified interfacial electron tunnel due to the field induced at the microperoxidase-11-electrode interface. Our results indicate that the kinetics of the reduction of hydrogen peroxide can be controlled by a gating voltage and illustrate the operation of a field-effect bio-catalytic transistor, whose current-generating mechanism is the conversion of hydrogen peroxide to water with the current being controlled by the gating voltage.

  4. Drug Delivery Through the Skin: Molecular Simulations of Barrier Lipids to Design more Effective Noninvasive Dermal and Transdermal Delivery Systems for Small Molecules Biologics and Cosmetics

    Energy Technology Data Exchange (ETDEWEB)

    J Torin Huzil; S Sivaloganathan; M Kohandel; M Foldvari


    The delivery of drugs through the skin provides a convenient route of administration that is often preferable to injection because it is noninvasive and can typically be self-administered. These two factors alone result in a significant reduction of medical complications and improvement in patient compliance. Unfortunately, a significant obstacle to dermal and transdermal drug delivery alike is the resilient barrier that the epidermal layers of the skin, primarily the stratum corneum, presents for the diffusion of exogenous chemical agents. Further advancement of transdermal drug delivery requires the development of novel delivery systems that are suitable for modern, macromolecular protein and nucleotide therapeutic agents. Significant effort has already been devoted to obtain a functional understanding of the physical barrier properties imparted by the epidermis, specifically the membrane structures of the stratum corneum. However, structural observations of membrane systems are often hindered by low resolutions, making it difficult to resolve the molecular mechanisms related to interactions between lipids found within the stratum corneum. Several models describing the molecular diffusion of drug molecules through the stratum corneum have now been postulated, where chemical permeation enhancers are thought to disrupt the underlying lipid structure, resulting in enhanced permeability. Recent investigations using biphasic vesicles also suggested a possibility for novel mechanisms involving the formation of complex polymorphic lipid phases. In this review, we discuss the advantages and limitations of permeation-enhancing strategies and how computational simulations, at the atomic scale, coupled with physical observations can provide insight into the mechanisms of diffusion through the stratum corneum.

  5. In vitro substrate specificities of 3'-5' polymerases correlate with biological outcomes of tRNA 5'-editing reactions. (United States)

    Long, Yicheng; Jackman, Jane E


    Protozoan mitochondrial tRNAs (mt-tRNAs) are repaired by a process known as 5'-editing. Mt-tRNA sequencing revealed organism-specific patterns of editing G-U base pairs, wherein some species remove G-U base pairs during 5'-editing, while others retain G-U pairs in the edited tRNA. We tested whether 3'-5' polymerases that catalyze the repair step of 5'-editing exhibit organism-specific preferences that explain the treatment of G-U base pairs. Biochemical and kinetic approaches revealed that a 3'-5' polymerase from Acanthamoeba castellanii tolerates G-U wobble pairs in editing substrates much more readily than several other enzymes, consistent with its biological pattern of editing.

  6. From dirt to industrial applications: Pseudomonas putida as a Synthetic Biology chassis for hosting harsh biochemical reactions. (United States)

    Nikel, Pablo I; Chavarría, Max; Danchin, Antoine; de Lorenzo, Víctor


    The soil bacterium Pseudomonas putida is endowed with a central carbon metabolic network capable of fulfilling high demands of reducing power. This situation arises from a unique metabolic architecture that encompasses the partial recycling of triose phosphates to hexose phosphates-the so-called EDEMP cycle. In this article, the value of P. putida as a bacterial chassis of choice for contemporary, industrially-oriented metabolic engineering is addressed. The biochemical properties that make this bacterium adequate for hosting biotransformations involving redox reactions as well as toxic compounds and intermediates are discussed. Finally, novel developments and open questions in the continuous quest for an optimal microbial cell factory are presented at the light of current and future needs in the area of biocatalysis.

  7. Kinetics and mechanism of superoxide radical reactions with some biologically important compounds in aqueous solutions. Pulse radiolysis (United States)

    Revina, A. A.; Amiragova, M. I.; Volod'ko, V. V.; Vannikov, A. V.

    Microsecond pulse radiolysis of oxygenated aqueous solutions containing 0.02 mol dm -3 sodium formate and 2 mmol dm -3 phosphate buffer at pH 7 was used to generate superoxide anion radicals. The influence of some biologically important compounds upon the rate of O ⨪2 decay was monitored spectrophotometrically in the range of 245-300 nm. Hematoporphyrin (HP), hemin C (HC), catalase (Cat), cobalt sulfophthalocyanine (CoTSPc) were studied. Among the investigated compounds only Cat was found to show a high catalytic efficiency towards the self-decay of O ⨪2. A red shift of O ⨪2 absorption band and slowing down of its decay were observed to take place by adding HP or CoTSPc to the solutions containing formate ions in excess. This effect is associated with the formation of a transient superoxo-complex. An appearance of an intermediate species with absorption maxima at 350 nm and half-life of about 2s was observed to accompany the superoxo-complex of CoTSPc decay. In the aerated solution of HP the intensity of absorbance at 260 nm was found to be independent of the presence of formate ions.

  8. Pulp-dentin biology in restorative dentistry. Part 4: Dental caries--characteristics of lesions and pulpal reactions. (United States)

    Bjørndal, L; Mjör, I A


    The infectious disease dental caries results in lesions that may affect enamel, dentin, pulp, and cementum. If a caries lesion has progressed to the stage at which it requires restorative intervention, it is important that the clinician understand the tissue changes in the dentin that are likely to have taken place during lesion development. Until the present, no major distinction between the restorative treatment of active (rapidly progressing) and arrested (slowly progressing) lesions has been made, despite the fact that the two conditions exhibit major differences in tissue changes in the pulp-dentin complex. Intratubular changes and tertiary dentin formation will affect the outcome of the restorative treatment. In unaffected dentin and in rapidly progressing lesions, permeable tubules persist, and when the preparation of carious teeth results in the opening of unaffected dentin, greater care must be taken in all phases of the restorative procedures than if the dentin is impermeable. An active, deep lesion can be changed to an arrested lesion by a two-step excavation approach. Optimal assessment of the prevailing clinical conditions can only be made on the basis of thorough knowledge of the biology of the pulp-dentin organ.

  9. Development of a Polymerase Chain Reaction Assay for Detection of Burkholderia mallei, a Potent Biological Warfare Agent

    Directory of Open Access Journals (Sweden)

    Vijai Pal


    Full Text Available Burkholderia mallei is the etiological agent of glanders, primarily a disease of equines. B. mallei is closely related to B. pseudomallei, the causative agent of melioidosis. Therefore, detection of B. mallei and its differentiation from B. pseudomallei, has always been troublesome. In present investigation, a B. mallei specific DNA sequence was identified by performing BLASTn search using ~3000 ORFs of B. mallei NCTC 10229. A polymerase chain reaction (PCR assay with internal amplification control (IAC was developed for detection of B. mallei and its differentiation from B. pseudomallei. The PCR assay could amplify a specific 224-bp fragment from all the six B. mallei strains used in the study, whereas other closely related organisms were tested negative. The detection limit of the assay was found to be 10 pg of purified DNA of B. mallei. Incorporation of IAC in the assay makes the results reliable as false negative results which may arise due to presence of PCR inhibitors, can be avoided. For validation, the assay was tested on tap water, Bengal gram and grass artificially spiked with B. mallei. The developed assay can be used as a simple and rapid tool for detection of B. mallei.

  10. Biologically inspired highly durable iron phthalocyanine catalysts for oxygen reduction reaction in polymer electrolyte membrane fuel cells. (United States)

    Li, Wenmu; Yu, Aiping; Higgins, Drew C; Llanos, Bernard G; Chen, Zhongwei


    In the present work, we have designed and synthesized a new highly durable iron phtalocyanine based nonprecious oxygen reduction reaction (ORR) catalyst (Fe-SPc) for polymer electrolyte membrane fuel cells (PEMFCs). The Fe-SPc, with a novel structure inspired by that of naturally occurring oxygen activation catalysts, is prepared by a nonpyrolyzing method, allowing adequate control of the atomic structure and surface properties of the material. Significantly improved ORR stability of the Fe-SPc is observed compared with the commercial Fe-Pc catalysts. The Fe-SPc has similar activity to that of the commercial Fe-Pc initially, while the Fe-SPc displays 4.6 times higher current density than that of the commercial Fe-Pc after 10 sweep potential cycles, and a current density that is 7.4 times higher after 100 cycles. This has been attributed to the incorporation of electron-donating functional groups, along with a high degree of steric hindrance maintaining active site isolation. Nonprecious Fe-SPc is promising as a potential alternative ORR electrocatalyst for PEMFCs.

  11. An amide-containing metal-organic tetrahedron responding to a spin-trapping reaction in a fluorescent enhancement manner for biological imaging of NO in living cells. (United States)

    Wang, Jian; He, Cheng; Wu, Pengyan; Wang, Jing; Duan, Chunying


    Metal-organic polyhedra represent a unique class of functional molecular containers that display interesting molecular recognition properties and fascinating reactivity reminiscent of the natural enzymes. By incorporating a triphenylamine moiety as a bright blue emitter, a robust cerium-based tetrahedron was developed as a luminescent detector of nitronyl nitroxide (PTIO), a specific spin-labeling nitric oxide (NO) trapper. The tetrahedron encapsulates molecules of NO and PTIO within the cavity to prompt the spin-trapping reaction and transforms the normal EPR responses into a more sensitively luminescent signaling system with the limit of detection improved to 5 nM. Twelve-fold amide groups are also functionalized within the tetrahedron to modify the hydrophilic/lipophilic environment, ensuring the successful application of biological imaging in living cells.

  12. Hydroxyl radical generation caused by the reaction of singlet oxygen with a spin trap, DMPO, increases significantly in the presence of biological reductants. (United States)

    Nishizawa, Chiho; Takeshita, Keizo; Ueda, Jun-ichi; Mizuno, Michiko; Suzuki, Kazuo T; Ozawa, Toshihiko


    Photosensitizers newly developed for photodynamic therapy of cancer need to be assessed using accurate methods of measuring reactive oxygen species (ROS). Little is known about the characteristics of the reaction of singlet oxygen (1O2) with spin traps, although this knowledge is necessary in electron spin resonance (ESR)/spin trapping. In the present study, we examined the effect of various reductants usually present in biological samples on the reaction of 1O2 with 5,5-dimethyl-1-pyrroline-N-oxide (DMPO). The ESR signal of the hydroxyl radical (*OH) adduct of DMPO (DMPO-OH) resulting from 1O2-dependent generation of *OH strengthened remarkably in the presence of reduced glutathione (GSH), 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (Trolox), ascorbic acid, NADPH, etc. A similar increase was observed in the photosensitization of uroporphyrin (UP), rose bengal (RB) or methylene blue (MB). Use of 5-(diethoxyphosphoryl)-5-methyl-1-pyrroline-N-oxide (DEPMPO) as a spin trap significantly lessened the production of its *OH adduct (DEPMPO-OH) in the presence of the reductants. The addition of DMPO to the DEPMPO-spin trapping system remarkably increased the signal intensity of DEPMPO-OH. DMPO-mediated generation of *OH was also confirmed utilizing the hydroxylation of salicylic acid (SA). These results suggest that biological reductants enhance the ESR signal of DMPO-OH produced by DMPO-mediated generation of *OH from 1O2, and that spin trap-mediated *OH generation hardly occurs with DEPMPO.

  13. Can probiotics modulate human disease by impacting intestinal barrier function?

    NARCIS (Netherlands)

    Bron, Peter A.; Kleerebezem, Michiel; Brummer, Robert Jan; Cani, Patrice D.; Mercenier, Annick; MacDonald, Thomas T.; Garcia-Ródenas, Clara L.; Wells, Jerry M.


    Intestinal barrier integrity is a prerequisite for homeostasis of mucosal function, which is balanced to maximise absorptive capacity, while maintaining efficient defensive reactions against chemical and microbial challenges. Evidence is mounting that disruption of epithelial barrier integrity is

  14. The immunological barriers to xenotransplantation. (United States)

    Vadori, M; Cozzi, E


    The availability of cells, tissues and organs from a non-human species such as the pig could, at least in theory, meet the demand of organs necessary for clinical transplantation. At this stage, the important goal of getting over the first year of survival has been reported for both cellular and solid organ xenotransplantation in relevant preclinical primate models. In addition, xenotransplantation is already in the clinic as shown by the broad use of animal-derived medical devices, such as bioprosthetic heart valves and biological materials used for surgical tissue repair. At this stage, however, prior to starting a wide-scale clinical application of xenotransplantation of viable cells and organs, the important obstacle represented by the humoral immune response will need to be overcome. Likewise, the barriers posed by the activation of the innate immune system and coagulative pathway will have to be controlled. As far as xenogeneic nonviable xenografts, increasing evidence suggests that considerable immune reactions, mediated by both innate and adaptive immunity, take place and influence the long-term outcome of xenogeneic materials in patients, possibly precluding the use of bioprosthetic heart valves in young individuals. In this context, the present article provides an overview of current knowledge on the immune processes following xenotransplantation and on the possible therapeutic interventions to overcome the immunological drawbacks involved in xenotransplantation.

  15. Impact of aeration and agitation on metabolic heat and protease secretion of Aspergillus tamarii in a real-time biological reaction calorimeter. (United States)

    Dhandapani, Balaji; Mahadevan, Surianarayanan; Dhilipkumar, Sathish Sundar; Rajkumar, Suseela; Mandal, Asit Baran


    The effects of aeration and agitation on metabolic heat, alkaline protease production and morphology for Aspergillus tamarii MTCC5152 are reported in this manuscript. Measurement of metabolic heat has been attempted by the continuous and dynamic heat balance method in a biological real-time reaction calorimeter. At lower agitation intensities, growth-related processes were dominating. As a result the protease activity and the product heat yields were lower than those for 350 and 450 rpm. Although biomass growth was necessary to obtain maximum protease yield, agitation seemed to play a vital role in the protease production process. Energy dissipation per circulation function of the process is also deduced from power input. At optimal conditions, 350 rpm and 1 vvm, the gassed power required was 0.133 W. Pellet morphology and protease production were studied under different aeration and agitation intensities of A. tamarii. Pellet structure was considerably influenced by DO, a higher DO level resulted in denser pellets (1,018.4 kg/m(3)) leading to higher protease activity. Coupling of hydrodynamics and bio-reaction highlighted the complex relationship between energy dissipation, substrate uptake rate and fungal physiology. This study emphasised the potential of biocalorimetry as a reliable monitoring and robust control tool for aerobic fermentation of A. tamarii, using agricultural by-products.

  16. Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0. (United States)

    Cheng, Tao; Xiao, Hai; Goddard, William A


    The great interest in the photochemical reduction from CO2 to fuels and chemicals has focused attention on Cu because of its unique ability to catalyze formation of carbon-containing fuels and chemicals. A particular goal is to learn how to modify the Cu catalysts to enhance the production selectivity while reducing the energy requirements (overpotential). To enable such developments, we report here the free-energy reaction barriers and mechanistic pathways on the Cu(100) surface, which produces only CH4 (not C2H4 or CH3OH) in acid (pH 0). We predict a threshold potential for CH4 formation of -0.52 V, which compares well to experiments at low pH, -0.45 to -0.50 V. These quantum molecular dynamics simulations included ∼5 layers of explicit water at the water/electrode interface using enhanced sampling methodology to obtain the free energies. We find that that chemisorbed hydroxyl-methylene (CH-OH) is the key intermediate determining the selectivity for methane over methanol.

  17. A Green Approach to the Synthesis of Biologically Important Indeno[2,1-e]pyrazolo[5,4-b]pyridines via Microwave-assisted Multi-component Reactions in Water

    Institute of Scientific and Technical Information of China (English)


    A green approach to the synthesis of biologically important indeno[2,1-e]pyrazolo[5,4-b]pyridines was suc-cessfully realized via multi-component reactions of aldehyde, 3-methyl-l-phenyl-1H-pyrazol-5-amine and 1,3-indanedione in water under microwave irradiation without catalyst. This protocol has the prominent advantages of environmental-friendliness, short reaction time, excellent yields, low cost, easy operation as well as broad scope of applicability.

  18. Structure information from fusion barriers

    Indian Academy of Sciences (India)

    S V S Sastry; S Santra


    It is shown that the analysis of fusion barrier distributions is not always an unambiguous test or a ‘fingerprint’ of the structure information of the colliding nuclei. Examples are presented with same fusion barrier distributions for nuclei having different structures. The fusion excitation functions for 16O+208Pb, using the coupled reaction channel (CRC) method and correct structure information, have been analysed. The barrier distributions derived from these excitation functions including many of the significant channels are featureless, although these channels have considerable effects on the fusion excitation function. However, a simultaneous analysis of the fusion, elastic and quasi-elastic channels would fix the structure and the reaction unambiguously

  19. Barriers to effective treatment of pediatric solid tumors in middle-income countries: Can we make sense of the spectrum of non-biological factors that influence outcomes? (United States)

    Friedrich, Paola; Ortiz, Roberta; Fuentes, Soad; Gamboa, Yéssica; Chu-Sanchez, María Sabina Ah; Arambú, Ingrid Carolina; Montero, Margarita; Báez, Fulgencio; Rodríguez-Galindo, Carlos; Antillón-Klussmann, Federico


    Background Delivery of effective treatment for pediatric solid tumors poses a particular challenge to centers in middle-income countries (MIC) already vigorously addressing pediatric cancer. This study aimed to improve our understanding of barriers to effective treatment of pediatric solid tumors in MICs. Methods An ecological model centering in pediatric sarcoma and expanding to country as the environment were used as benchmark for studying delivery of solid tumor care in MICs. Data on resources was gathered from seven centers members of the Central American Association of Pediatric Hematologists and Oncologists (AHOPCA) using an infrastructure assessment tool. Pediatric sarcoma outcomes data was available and retrieved from hospital-based cancer registries for six of the seven centers and analyzed by country. Patients diagnosed from 1/1/2000-12/31/2009 with osteosarcoma, Ewing sarcoma, rhabdomyosarcoma, and other soft tissue sarcomas were included in the analysis. In order to explore correlations between resources and outcomes a pilot performance-index was created. Findings Results identified specific human resources, communication, quality and infrastructure deficits. Treatment abandonment rate, metastatic disease at diagnosis, relapse rate and 4-year abandonment-sensitive overall survival (AOS) varied considerably by country (1-38%, 15-54%, 24-52%, 21-51%, respectively). Treatment abandonment rate correlated inversely with health economic expenditure per capita (r= −0.86, p=0.03) and life expectancy at birth (r = −0.93, p=0.007). Four-year AOS correlated inversely with under-5 mortality rate (r= −0.80, p=0.05) and directly with the pilot performance-index (r =0.98, p=0.005). Interpretation Initiatives to improve treatment effectiveness of pediatric solid tumor care in MIC and pediatric sarcoma in particular are warranted. Building capacity and infrastructure, improving supportive care and communication, and fostering comprehensive multidisciplinary teams

  20. Temporal Lobe Reactions After Carbon Ion Radiation Therapy: Comparison of Relative Biological Effectiveness–Weighted Tolerance Doses Predicted by Local Effect Models I and IV

    Energy Technology Data Exchange (ETDEWEB)

    Gillmann, Clarissa, E-mail: [Department of Radiation Oncology and Radiation Therapy, Heidelberg University Hospital, Heidelberg (Germany); Jäkel, Oliver [Department of Radiation Oncology and Radiation Therapy, Heidelberg University Hospital, Heidelberg (Germany); Heidelberg Ion Beam Therapy Center (HIT), Heidelberg (Germany); Department of Medical Physics in Radiation Oncology, German Cancer Research Center (DKFZ), Heidelberg (Germany); Schlampp, Ingmar [Department of Radiation Oncology and Radiation Therapy, Heidelberg University Hospital, Heidelberg (Germany); Karger, Christian P. [Department of Medical Physics in Radiation Oncology, German Cancer Research Center (DKFZ), Heidelberg (Germany)


    Purpose: To compare the relative biological effectiveness (RBE)–weighted tolerance doses for temporal lobe reactions after carbon ion radiation therapy using 2 different versions of the local effect model (LEM I vs LEM IV) for the same patient collective under identical conditions. Methods and Materials: In a previous study, 59 patients were investigated, of whom 10 experienced temporal lobe reactions (TLR) after carbon ion radiation therapy for low-grade skull-base chordoma and chondrosarcoma at Helmholtzzentrum für Schwerionenforschung (GSI) in Darmstadt, Germany in 2002 and 2003. TLR were detected as visible contrast enhancements on T1-weighted MRI images within a median follow-up time of 2.5 years. Although the derived RBE-weighted temporal lobe doses were based on the clinically applied LEM I, we have now recalculated the RBE-weighted dose distributions using LEM IV and derived dose-response curves with Dmax,V-1 cm³ (the RBE-weighted maximum dose in the remaining temporal lobe volume, excluding the volume of 1 cm³ with the highest dose) as an independent dosimetric variable. The resulting RBE-weighted tolerance doses were compared with those of the previous study to assess the clinical impact of LEM IV relative to LEM I. Results: The dose-response curve of LEM IV is shifted toward higher values compared to that of LEM I. The RBE-weighted tolerance dose for a 5% complication probability (TD{sub 5}) increases from 68.8 ± 3.3 to 78.3 ± 4.3 Gy (RBE) for LEM IV as compared to LEM I. Conclusions: LEM IV predicts a clinically significant increase of the RBE-weighted tolerance doses for the temporal lobe as compared to the currently applied LEM I. The limited available photon data do not allow a final conclusion as to whether RBE predictions of LEM I or LEM IV better fit better clinical experience in photon therapy. The decision about a future clinical application of LEM IV therefore requires additional analysis of temporal lobe reactions in a

  1. Detection of Legionella by cultivation and quantitative real-time polymerase chain reaction in biological waste water treatment plants in Norway. (United States)

    Lund, Vidar; Fonahn, Wenche; Pettersen, Jens Erik; Caugant, Dominique A; Ask, Eirik; Nysaeter, Ase


    Cases of Legionnaires' disease associated with biological treatment plants (BTPs) have been reported in six countries between 1997 and 2010. However, knowledge about the occurrence of Legionella in BTPs is scarce. Hence, we undertook a qualitative and quantitative screening for Legionella in BTPs treating waste water from municipalities and industries in Norway, to assess the transmission potential of Legionella from these installations. Thirty-three plants from different industries were sampled four times within 1 year. By cultivation, 21 (16%) of 130 analyses were positive for Legionella species and 12 (9%) of 130 analyses were positive for Legionella pneumophila. By quantitative real-time polymerase chain reaction (PCR), 433 (99%) of 437 analyses were positive for Legionella species and 218 (46%) of 470 analyses were positive for L. pneumophila. This survey indicates that PCR could be the preferable method for detection of Legionella in samples from BTPs. Sequence types of L. pneumophila associated with outbreaks in Norway were not identified from the BTPs. We showed that a waste water treatment plant with an aeration basin can produce high concentrations of Legionella. Therefore, these plants should be considered as a possible source of community-acquired Legionella infections.

  2. Barrier experiment: Shock initiation under complex loading

    Energy Technology Data Exchange (ETDEWEB)

    Menikoff, Ralph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)


    The barrier experiments are a variant of the gap test; a detonation wave in a donor HE impacts a barrier and drives a shock wave into an acceptor HE. The question we ask is: What is the trade-off between the barrier material and threshold barrier thickness to prevent the acceptor from detonating. This can be viewed from the perspective of shock initiation of the acceptor subject to a complex pressure drive condition. Here we consider key factors which affect whether or not the acceptor undergoes a shock-to-detonation transition. These include the following: shock impedance matches for the donor detonation wave into the barrier and then the barrier shock into the acceptor, the pressure gradient behind the donor detonation wave, and the curvature of detonation front in the donor. Numerical simulations are used to illustrate how these factors affect the reaction in the acceptor.

  3. Apparent tunneling in chemical reactions

    DEFF Research Database (Denmark)

    Henriksen, Niels Engholm; Hansen, Flemming Yssing; Billing, G. D.


    A necessary condition for tunneling in a chemical reaction is that the probability of crossing a barrier is non-zero, when the energy of the reactants is below the potential energy of the barrier. Due to the non-classical nature (i.e, momentum uncertainty) of vibrational states this is, however...

  4. Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization. (United States)

    Khavrutskii, Ilja V; Smith, Jason B; Wallqvist, Anders


    Here, we apply the harmonic Fourier beads (HFB) path optimization method to study chemical reactions involving covalent bond breaking and forming on quantum mechanical (QM) and hybrid QM∕molecular mechanical (QM∕MM) potential energy surfaces. To improve efficiency of the path optimization on such computationally demanding potentials, we combined HFB with conjugate gradient (CG) optimization. The combined CG-HFB method was used to study two biologically relevant reactions, namely, L- to D-alanine amino acid inversion and alcohol acylation by amides. The optimized paths revealed several unexpected reaction steps in the gas phase. For example, on the B3LYP∕6-31G(d,p) potential, we found that alanine inversion proceeded via previously unknown intermediates, 2-iminopropane-1,1-diol and 3-amino-3-methyloxiran-2-ol. The CG-HFB method accurately located transition states, aiding in the interpretation of complex reaction mechanisms. Thus, on the B3LYP∕6-31G(d,p) potential, the gas phase activation barriers for the inversion and acylation reactions were 50.5 and 39.9 kcal∕mol, respectively. These barriers determine the spontaneous loss of amino acid chirality and cleavage of peptide bonds in proteins. We conclude that the combined CG-HFB method further advances QM and QM∕MM studies of reaction mechanisms.

  5. Removing Barriers to Interdisciplinary Research

    CERN Document Server

    Jacobs, Naomi


    A significant amount of high-impact contemporary scientific research occurs where biology, computer science, engineering and chemistry converge. Although programmes have been put in place to support such work, the complex dynamics of interdisciplinarity are still poorly understood. In this paper we interrogate the nature of interdisciplinary research and how we might measure its "success", identify potential barriers to its implementation, and suggest possible mechanisms for removing these impediments.

  6. Smart parking barrier

    KAUST Repository

    Alharbi, Abdulrazaq M.


    Various methods and systems are provided for smart parking barriers. In one example, among others, a smart parking barrier system includes a movable parking barrier located at one end of a parking space, a barrier drive configured to control positioning of the movable parking barrier, and a parking controller configured to initiate movement of the parking barrier, via the barrier drive. The movable parking barrier can be positioned between a first position that restricts access to the parking space and a second position that allows access to the parking space. The parking controller can initiate movement of the movable parking barrier in response to a positive identification of an individual allowed to use the parking space. The parking controller can identify the individual through, e.g., a RFID tag, a mobile device (e.g., a remote control, smartphone, tablet, etc.), an access card, biometric information, or other appropriate identifier.

  7. Recent advances in experimental techniques to probe fast excited-state dynamics in biological molecules in the gas phase: dynamics in nucleotides, amino acids and beyond


    Staniforth, Michael; Stavros, Vasilios G.


    In many chemical reactions, an activation barrier must be overcome before a chemical transformation can occur. As such, understanding the behaviour of molecules in energetically excited states is critical to understanding the chemical changes that these molecules undergo. Among the most prominent reactions for mankind to understand are chemical changes that occur in our own biological molecules. A notable example is the focus towards understanding the interaction of DNA with ultraviolet radia...

  8. Extremal surface barriers

    Energy Technology Data Exchange (ETDEWEB)

    Engelhardt, Netta; Wall, Aron C. [Department of Physics, University of California,Santa Barbara, CA 93106 (United States)


    We present a generic condition for Lorentzian manifolds to have a barrier that limits the reach of boundary-anchored extremal surfaces of arbitrary dimension. We show that any surface with nonpositive extrinsic curvature is a barrier, in the sense that extremal surfaces cannot be continuously deformed past it. Furthermore, the outermost barrier surface has nonnegative extrinsic curvature. Under certain conditions, we show that the existence of trapped surfaces implies a barrier, and conversely. In the context of AdS/CFT, these barriers imply that it is impossible to reconstruct the entire bulk using extremal surfaces. We comment on the implications for the firewall controversy.

  9. Safety-barrier diagrams

    DEFF Research Database (Denmark)

    Duijm, Nijs Jan


    are discussed. A simple method for quantification of safety-barrier diagrams is proposed, including situations where safety barriers depend on shared common elements. It is concluded that safety-barrier diagrams provide a useful framework for an electronic data structure that integrates information from risk......Safety-barrier diagrams and the related so-called "bow-tie" diagrams have become popular methods in risk analysis. This paper describes the syntax and principles for constructing consistent and valid safety-barrier diagrams. The relation with other methods such as fault trees and Bayesian networks...... analysis with operational safety management....

  10. Reaction of Ketene Dithioacetals with Pyrazolylcarbohydrazide:Synthesis and Biological Activities of Ethyl 5-Amino-1-(5'-methyl-1'-t-butyl-4'-pyrazolyl)carbonyl-3-methylthio-1H-pyrazole-4-carboxylate

    Institute of Scientific and Technical Information of China (English)

    LI Ming李明; WEN Li-Rong文丽荣; FU Wei-Jun付维军; ZHAO Gui-Long赵桂龙; HU Fang-Zhong胡方中; YANG Hua-Zheng杨华铮


    The title compound, C16-H23N5O3S, ethyl 5-amino-1-(5'-methyl-1'-t-butyl-4'-pyrazolyl)carbonyl-3-methylthio1H-pyrazole-4-carboxylate (5) has been synthesized by the treatment of ethyl 2-cyano-3,3-dimethylthioacrylate with 1-t-butyl-5-methyl-4-hydrazinocarbonylpyrazole (4) in refluxed ethanol. The possible mechanism of the above reaction was also discussed. The results of biological test show that the title compound has fungicidal and plant growth regulation activities.

  11. Investigations of nuclear structure and nuclear reactions induced by complex projectiles

    Energy Technology Data Exchange (ETDEWEB)

    Sarantites, D.G.


    This report discusses research in the following areas: nuclear structure; fusion reactions near and below the barrier; incomplete fusion and fragmentation reactions; and instrumentation and analysis. (LSP).

  12. Combustion chemical vapor desposited coatings for thermal barrier coating systems

    Energy Technology Data Exchange (ETDEWEB)

    Hampikian, J.M.; Carter, W.B. [Georgia Institute of Technology, Atlanta, GA (United States)


    The new deposition process, combustion chemical vapor deposition, shows a great deal of promise in the area of thermal barrier coating systems. This technique produces dense, adherent coatings, and does not require a reaction chamber. Coatings can therefore be applied in the open atmosphere. The process is potentially suitable for producing high quality CVD coatings for use as interlayers between the bond coat and thermal barrier coating, and/or as overlayers, on top of thermal barrier coatings.

  13. Exploring the kinetic and thermodynamic aspects of four-electron electrochemical reactions: electrocatalysis of oxygen evolution by metal oxides and biological systems. (United States)

    Wang, Vincent C-C


    Finding fundamental and general mechanisms for electrochemical reactions, such as the oxygen evolution reaction (OER) from water and reduction of CO2, plays vital roles in developing the desired electrocatalysts for facilitating solar fuel production. Recently, density functional theory (DFT) calculations have shown that there is a universal scaling relation of adsorption energy between key intermediate species, HO(ad) and HOO(ad), on the surface of metal oxides as OER electrocatalysts. In this paper, a kinetic and thermodynamic model for the four-electron electrochemical reaction based on previous OER mechanisms proposed by DFT calculations is developed to further investigate the electrocatalytic properties over a wide range of metal oxides and photosystem II. The OER activity of metal oxides (i.e. electrocatalytic current) calculated from the DFT-calculated equilibrium potentials with kinetic properties, such as the rate constants for interfacial electron transfer and catalytic turnover, can lead to a volcano-shaped trend that agrees with the results observed in experiments. In addition, the kinetic aspects of the impact on the electrocatalysts are evaluated. Finally, comparing the results of metal oxides and photosystem II, and fitting experimental voltammograms give further insights into kinetic and thermodynamic roles. Here, the general guidelines for designing OER electrocatalysts with unified kinetic and thermodynamic properties are presented.

  14. Fission barrier heights in the A ∼ 200 mass region

    Indian Academy of Sciences (India)

    K Mahata


    Statistical model analysis is carried out for - and -induced fission reactions using a consistent description for fission barrier and level density in A ∼ 200 mass region. A continuous damping of shell correction with excitation energy is considered. Extracted fission barriers agree well with the recent microscopic–macroscopic model. The shell corrections at the saddle point were found to be insignificant.

  15. Barriers to screening mammography. (United States)

    Sarma, Elizabeth A


    Breast cancer (BRCA) is the second most commonly diagnosed cancer among women in the USA, and mammography is an effective means for the early detection of BRCA. Identifying the barriers to screening mammography can inform research, policy and practice aiming to increase mammography adherence. A literature review was conducted to determine common barriers to screening mammography adherence. PsycINFO and PubMed databases were searched to identify studies published between 2000 and 2012 that examined barriers associated with reduced mammography adherence. Three thematic groups of barriers, based on social ecology, were identified from the literature: healthcare system-level, social and individual-level barriers. Researchers must consider screening behaviour in context and, therefore, should simultaneously consider each level of barriers when attempting to understand screening behaviour and create interventions to increase mammography adherence.

  16. A reaction-diffusion model of the Darien Gap Sterile Insect Release Method (United States)

    Alford, John G.


    The Sterile Insect Release Method (SIRM) is used as a biological control for invasive insect species. SIRM involves introducing large quantities of sterilized male insects into a wild population of invading insects. A fertile/sterile mating produces offspring that are not viable and the wild insect population will eventually be eradicated. A U.S. government program maintains a permanent sterile fly barrier zone in the Darien Gap between Panama and Columbia to control the screwworm fly (Cochliomyia Hominivorax), an insect that feeds off of living tissue in mammals and has devastating effects on livestock. This barrier zone is maintained by regular releases of massive quantities of sterilized male screwworm flies from aircraft. We analyze a reaction-diffusion model of the Darien Gap barrier zone. Simulations of the model equations yield two types of spatially inhomogeneous steady-state solutions representing a sterile fly barrier that does not prevent invasion and a barrier that does prevent invasion. We investigate steady-state solutions using both phase plane methods and monotone iteration methods and describe how barrier width and the sterile fly release rate affects steady-state behavior.

  17. A convenient method for the synthesis of (prop-2-ynyloxybenzene derivatives via reaction with propargyl bromide, their optimization, scope and biological evaluation.

    Directory of Open Access Journals (Sweden)

    Tannaza Batool

    Full Text Available A highly convenient method has been developed for the synthesis of (prop-2-ynyloxy benzene and its derivatives. Differently substituted phenol and aniline derivatives were allowed to react with propargyl bromide in the presence of K2CO3 base and acetone as solvent. The compounds were synthesized in good yields (53-85%. Low cost, high yields and easy availability of compounds helped in the synthesis. Electron withdrawing groups favor the formation of stable phenoxide ion thus in turn favors the formation of product while electron donating groups do not favor the reaction. Phenol derivatives gave good yields as compared to that of aniline. As aprotic polar solvents favor SN2 type reactions so acetone provided best solvation for the reactions. K2CO3 was proved to be good for the synthesis. Antibacterial, Antiurease and NO scavenging activity of synthesized compounds were also examined. 4-bromo-2-chloro-1-(prop-2-ynyloxybenzene 2a was found most active compound against urease enzyme with a percentage inhibition of 82.00±0.09 at 100 µg/mL with IC50 value of 60.2. 2-bromo-4-methyl-1-(prop-2-ynyloxybenzene 2d was found potent antibacterial against Bacillus subtillus showing excellent inhibitory action with percentage inhibition of 55.67±0.26 at 100 µg/ml wih IC50 value of 79.9. Based on results, it can be concluded that some of the synthesized compounds may have potential antiurease and antibacterial effects against several harmful substances.

  18. A convenient method for the synthesis of (prop-2-ynyloxy)benzene derivatives via reaction with propargyl bromide, their optimization, scope and biological evaluation. (United States)

    Batool, Tannaza; Rasool, Nasir; Gull, Yasmeen; Noreen, Mnaza; Nasim, Faiz-ul-Hassan; Yaqoob, Asma; Zubair, Muhammad; Rana, Usman Ali; Khan, Salah Ud-Din; Zia-Ul-Haq, M; Jaafar, Hawa Z E


    A highly convenient method has been developed for the synthesis of (prop-2-ynyloxy) benzene and its derivatives. Differently substituted phenol and aniline derivatives were allowed to react with propargyl bromide in the presence of K2CO3 base and acetone as solvent. The compounds were synthesized in good yields (53-85%). Low cost, high yields and easy availability of compounds helped in the synthesis. Electron withdrawing groups favor the formation of stable phenoxide ion thus in turn favors the formation of product while electron donating groups do not favor the reaction. Phenol derivatives gave good yields as compared to that of aniline. As aprotic polar solvents favor SN2 type reactions so acetone provided best solvation for the reactions. K2CO3 was proved to be good for the synthesis. Antibacterial, Antiurease and NO scavenging activity of synthesized compounds were also examined. 4-bromo-2-chloro-1-(prop-2-ynyloxy)benzene 2a was found most active compound against urease enzyme with a percentage inhibition of 82.00±0.09 at 100 µg/mL with IC50 value of 60.2. 2-bromo-4-methyl-1-(prop-2-ynyloxy)benzene 2d was found potent antibacterial against Bacillus subtillus showing excellent inhibitory action with percentage inhibition of 55.67±0.26 at 100 µg/ml wih IC50 value of 79.9. Based on results, it can be concluded that some of the synthesized compounds may have potential antiurease and antibacterial effects against several harmful substances.

  19. Biological characterization of ingredients in OPLC-BioArena-greenhouse-system. Unique reactions of endogenous HCHO and O{sub 3} in in vitro and in vivo conditions

    Energy Technology Data Exchange (ETDEWEB)

    Tyihak, Ernoe; Moricz, Agnes M.; Ott, Peter G.; Katay, Gyoergy [Hungarian Academy of Sciences, Budapest (Hungary). Centre for Agricultural Research; Mincsovics, Emil [OPLC-NIT Ltd., Budapest (Hungary); Corvinus Univ., Budapest (Hungary). Dept. of Genetics and Plant Breeding


    In the case of two ''old medicines'', the extension of the results from the in vitro BioArena studies was successfully solved for in vivo (greenhouse) conditions. These preliminary results of in vitro and in vivo studies confirmed the unique role and function of HCHO and O{sub 3} in the antibiotic effect of these two chemical substances, and in the basal and induced resistance. In the future, for the characterization of known and new active substances, in vitro and in vivo biological studies will be recommended in addition to chemical and physical characterization. (orig.)

  20. Development of Several New Reactions and Their Application to the Total Synthesis of Biologically Active Natural Products :Synthesis of Linderol A and Determination of Its Absolute Configuration

    Institute of Scientific and Technical Information of China (English)

    Shunsaku Ohta


    @@ 1Introduction Linderol A (1), a monoterpene-polyketide, was isolated in 1995 from the fresh bark of Lindera umbellata (Lauraceae), and its absolute structure was not determined[1]. It was also reported potent inhibitory activity of 1 on the melanin biosynthesis of the cultured B-16 melanoma cells[1]. See Fig. 1. On the other hand,we reported in 1995 an interesting multi-tandem reaction of coumarin derivatives (2; W = electron withdrawing group) by treatment with CH2 = S(O)Me2 to yield stereoselectively a tricyclic 2-substituted cyclopenta [ b ] benzofuran-3-ol derivative (4) via a cyclopropane intermediate (3) (Scheme 1)[2].

  1. Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities

    Directory of Open Access Journals (Sweden)

    Gulraiz Ahmad


    Full Text Available The present study describes palladium-catalyzed one pot Suzuki cross-coupling reaction to synthesize a series of novel pyridine derivatives 2a–2i, 4a–4i. In brief, Suzuki cross-coupling reaction of 5-bromo-2-methylpyridin-3-amine (1 directly or via N-[5-bromo-2-methylpyridine-3-yl]acetamide (3 with several arylboronic acids produced these novel pyridine derivatives in moderate to good yield. Density functional theory (DFT studies were carried out for the pyridine derivatives 2a–2i and 4a–4i by using B3LYP/6-31G(d,p basis with the help of GAUSSIAN 09 suite programme. The frontier molecular orbitals analysis, reactivity indices, molecular electrostatic potential and dipole measurements with the help of DFT methods, described the possible reaction pathways and potential candidates as chiral dopants for liquid crystals. The anti-thrombolytic, biofilm inhibition and haemolytic activities of pyridine derivatives were also investigated. In particular, the compound 4b exhibited the highest percentage lysis value (41.32% against clot formation in human blood among all newly synthesized compounds. In addition, the compound 4f was found to be the most potent against Escherichia coli with an inhibition value of 91.95%. The rest of the pyridine derivatives displayed moderate biological activities.

  2. A novel chemiluminescence quenching method for determination of sulfonamides in pharmaceutical and biological fluid based on luminol-Ag(III) complex reaction in alkaline solution. (United States)

    Sun, Hanwen; Chen, Peiyun; Li, Liqing; Cheng, Peng


    A novel chemiluminescence (CL) quenching method for the determination of sulfonamides is proposed. The CL reaction between Ag(III) complex [Ag(HIO₆)₂]⁵⁻ and luminol in alkaline solution was investigated. The quenching effect of sulfonamides on CL emission of [Ag(HIO₆)₂]⁵⁻-luminol system was found. Quenching degree of CL emission was proportional to sulfonamide concentration. The effects of the reaction conditions on CL emission and quenching were examined. Under optimal conditions, the detection limits (s/n = 3) were 7.2, 17 and 8.3 ng/mL for sulfadiazine, sulfameter, and sulfadimethoxine, respectively. The recoveries of the three drugs were in the range of 91.3-110% with RSDs of 1.9-2.7% for urine samples, and 106-112% with RSDs of 1.6-2.8% for serum samples. The proposed method was used for the determination of sulfadiazine at clinically relevant concentrations in real urine and serum samples with satisfactory results.

  3. Wet Work and Barrier Function. (United States)

    Fartasch, Manigé


    Wet work defined as unprotected exposure to humid environments/water; high frequencies of hand washing procedures or prolonged glove occlusion is believed to cause irritant contact dermatitis in a variety of occupations. This review considers the recent studies on wet-work exposure and focuses on its influence on barrier function. There are different methods to study the effect of wet work on barrier function. On the one hand, occupational cohorts at risk can be monitored prospectively by skin bioengineering technology and clinical visual scoring systems; on the other hand, experimental test procedures with defined application of water, occlusion and detergents are performed in healthy volunteers. Both epidemiological studies and the results of experimental procedures are compared and discussed. A variety of epidemiological studies analyze occupational cohorts at risk. The measurement of transepidermal water loss, an indicator of the integrity of the epidermal barrier, and clinical inspection of the skin have shown that especially the frequencies of hand washing and water contact/contact to aqueous mixtures seem to be the main factors for the occurrence of barrier alterations. On the other hand, in a single cross-sectional study, prolonged glove wearing (e.g. occlusion for 6 h per shift in clean-room workers) without exposure to additional hazardous substances seemed not to affect the skin negatively. But regarding the effect of occlusion, there is experimental evidence that previously occluded skin challenged with sodium lauryl sulfate leads to an increased susceptibility to the irritant with an aggravation of the irritant reaction. These findings might have relevance for the real-life situation in so far as after occupational glove wearing, the skin is more susceptible to potential hazards to the skin even during leisure hours.

  4. Synthesis and preliminary biological evaluation of a small library of hybrid compounds based on Ugi isocyanide multicomponent reactions with a marine natural product scaffold. (United States)

    Avilés, Edward; Prudhomme, Jacques; Le Roch, Karine G; Franzblau, Scott G; Chandrasena, Kevin; Mayer, Alejandro M S; Rodríguez, Abimael D


    A mixture-based combinatorial library of five Ugi adducts (4-8) incorporating known antitubercular and antimalarial pharmacophores was successfully synthesized, starting from the naturally occurring diisocyanide 3, via parallel Ugi four-center three-component reactions (U-4C-3CR). The novel α-acylamino amides obtained were evaluated for their antiinfective potential against laboratory strains of Mycobacterium tuberculosis H37Rv and chloroquine-susceptible 3D7 Plasmodium falciparum. Interestingly, compounds 4-8 displayed potent in vitro antiparasitic activity with higher cytotoxicity in comparison to their diisocyanide precursor 3, with the best compound exhibiting an IC50 value of 3.6 nM. Additionally, these natural product inspired hybrids potently inhibited in vitro thromboxane B2 (TXB2) and superoxide anion (O2(-)) generation from Escherichia coli lipopolysaccharide (LPS)-activated rat neonatal microglia, with concomitant low short-term toxicity.

  5. A sensitive inhibition chemiluminescence method for the determination of 6-mercaptopurine in tablet and biological fluid using the reaction of luminol-Ag(III) complex in alkaline medium

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Hanwen, E-mail: [College of Chemistry and Environmental Science, Hebei University, Key Laboratory of Analytical Science and Technology of Hebei Province, Baoding 071002 (China); Wang, Ting; Liu, Xuyang; Chen, Peiyun [College of Chemistry and Environmental Science, Hebei University, Key Laboratory of Analytical Science and Technology of Hebei Province, Baoding 071002 (China)


    A sensitive inhibition chemiluminescence (CL) method for the determination of 6-mercaptopurine (6-MP) is developed. The mechanism of the CL reaction between Ag(III) complex {l_brace}[Ag(HIO{sub 6}){sub 2}]{sup 5-}{r_brace} and luminol in alkaline solution was proposed, along with the inhibition mechanism of 6-MP on the CL emission. The inhibition degree of CL emission was proportional to the logarithm of 6-MP concentration. The effects of the reaction conditions on CL emission and inhibition were examined. Under the optimized conditions, the detection limit (s/n=3) was 3.7 Multiplication-Sign 10{sup -10} g ml{sup -1}. The recoveries of 6-MP were in the range of 97.7-105% with the RSD of 2.1-3.4% (n=5) for tablet samples, 103-106% with the RSDs of 1.1-2.1% for spiked serum sample, and 97.2-101% with the RSD of 2.0-4.5% for spiked urine sample. The accuracy of this method for the tablet analysis was examined by comparing with the pharmacopoeia method. The proposed method was used for the determination of 6-MP at clinically relevant concentrations in real urine and serum samples with satisfactory results. - Highlights: Black-Right-Pointing-Pointer A sensitive inhibition chemiluminescence (CL) method for the determination of 6-MP is developed. Black-Right-Pointing-Pointer The inhibition mechanism of 6-MP on the CL emission was proposed. Black-Right-Pointing-Pointer The detection limit was 3.7 Multiplication-Sign 10{sup -10} g ml{sup -1}. Black-Right-Pointing-Pointer The accuracy was examined by comparing with the pharmacopoeia method.

  6. Resonance Reaction in Diffusion-Influenced Bimolecular Reactions

    CERN Document Server

    Kolb, Jakob J; Dzubiella, Joachim


    We investigate the influence of a stochastically fluctuating step-barrier potential on bimolecular reaction rates by exact analytical theory and stochastic simulations. We demonstrate that the system exhibits a new resonant reaction behavior with rate enhancement if an appropriately defined fluctuation decay length is of the order of the system size. Importantly, we find that in the proximity of resonance the standard reciprocal additivity law for diffusion and surface reaction rates is violated due to the dynamical coupling of multiple kinetic processes. Together, these findings may have important repercussions on the correct interpretation of various kinetic reaction problems in complex systems, as, e.g., in biomolecular association or catalysis.

  7. Converse Barrier Certificate Theorems

    DEFF Research Database (Denmark)

    Wisniewski, Rafael; Sloth, Christoffer


    This paper shows that a barrier certificate exists for any safe dynamical system. Specifically, we prove converse barrier certificate theorems for a class of structurally stable dynamical systems. Other authors have developed a related result by assuming that the dynamical system has neither sing...

  8. Microwave Mediated Organic Reaction: A Convenient Approach for Rapid and Efficient Synthesis of Biologically Active Substituted 1,3-Dihydro-2H-indol-2-one Derivatives

    Directory of Open Access Journals (Sweden)

    Jnyanaranjan Panda


    Full Text Available A simple and efficient method has been developed for the synthesis of 1,3-dihydro-2H-indol-2-one derivatives using microwave irradiation technique. By taking advantage of the efficient source of energy of microwave, compound libraries for lead generation and optimization can be assembled in a fraction of time. In the present work, first the Schiff’s bases are synthesized by reaction of isatin with substituted anilines in the presence of acetic acid under microwave heating. Then the condensation of Schiff bases with different secondary amines in the presence of formaldehyde produces Mannich bases. The newly synthesized Mannich bases were characterized by means of spectral data and then evaluated for anthelmintic activity against Pheretima posthuma (Indian earthworm and compared with standard albendazole. The compounds were evaluated at the concentrations of 10, 20, and 50 mg/mL. The effect of the standard drug albendazole at 10 mg/mL was also evaluated. The results of the present study indicate that some of the test compounds significantly demonstrated paralysis and also caused death of worms in a dose-dependent manner.

  9. Sub-barrier capture with quantum diffusion approach

    Directory of Open Access Journals (Sweden)

    Scheid W.


    Full Text Available With the quantum diffusion approach the behavior of capture cross sections and mean-square angular momenta of captured systems are revealed in the reactions with deformed and spherical nuclei at sub-barrier energies. With decreasing bombarding energy under the barrier the external turning point of the nucleus-nucleus potential leaves the region of short-range nuclear interaction and action of friction. Because of this change of the regime of interaction, an unexpected enhancement of the capture cross section is found at bombarding energies far below the Coulomb barrier. This effect is shown its worth in the dependence of mean-square angular momentum on the bombarding energy. From the comparison of calculated capture cross sections and experimental capture or fusion cross sections the importance of quasifission near the entrance channel is demonstrated for the actinidebased reactions and reactions with medium-heavy nuclei at extreme sub-barrier energies.

  10. Calculation of absorbed dose and biological effectiveness from photonuclear reactions in a bremsstrahlung beam of end point 50 MeV. (United States)

    Gudowska, I; Brahme, A; Andreo, P; Gudowski, W; Kierkegaard, J


    The absorbed dose due to photonuclear reactions in soft tissue, lung, breast, adipose tissue and cortical bone has been evaluated for a scanned bremsstrahlung beam of end point 50 MeV from a racetrack accelerator. The Monte Carlo code MCNP4B was used to determine the photon source spectrum from the bremsstrahlung target and to simulate the transport of photons through the treatment head and the patient. Photonuclear particle production in tissue was calculated numerically using the energy distributions of photons derived from the Monte Carlo simulations. The transport of photoneutrons in the patient and the photoneutron absorbed dose to tissue were determined using MCNP4B; the absorbed dose due to charged photonuclear particles was calculated numerically assuming total energy absorption in tissue voxels of 1 cm3. The photonuclear absorbed dose to soft tissue, lung, breast and adipose tissue is about (0.11-0.12)+/-0.05% of the maximum photon dose at a depth of 5.5 cm. The absorbed dose to cortical bone is about 45% larger than that to soft tissue. If the contributions from all photoparticles (n, p, 3He and 4He particles and recoils of the residual nuclei) produced in the soft tissue and the accelerator, and from positron radiation and gammas due to induced radioactivity and excited states of the nuclei, are taken into account the total photonuclear absorbed dose delivered to soft tissue is about 0.15+/-0.08% of the maximum photon dose. It has been estimated that the RBE of the photon beam of 50 MV acceleration potential is approximately 2% higher than that of conventional 60Co radiation.

  11. Recycler barrier RF buckets

    Energy Technology Data Exchange (ETDEWEB)

    Bhat, C.M.; /Fermilab


    The Recycler Ring at Fermilab uses a barrier rf systems for all of its rf manipulations. In this paper, I will give an overview of historical perspective on barrier rf system, the longitudinal beam dynamics issues, aspects of rf linearization to produce long flat bunches and methods used for emittance measurements of the beam in the RR barrier rf buckets. Current rf manipulation schemes used for antiproton beam stacking and longitudinal momentum mining of the RR beam for the Tevatron collider operation are explained along with their importance in spectacular success of the Tevatron luminosity performance.

  12. Study of the sensitization of tetradecyl benzyl dimethyl ammonium chloride for the color development reaction between lysine and sodium 1,2-naphthoquinone-4-sulfonate and the determination of lysine in pharmaceutical and biological samples (United States)

    Li, Quanmin; Zhang, Tiantian


    A rapid, simple and sensitive method for the determination of lysine (Lys) using sodium 1,2-naphthoquinone-4-sulfonate (NQS) and tetradecyl benzyl dimethyl ammonium chloride (Zeph) is presented in this paper. The method is based on the russety product formed from Lys, NQS and Zeph in a buffer solution of pH 9.60, and the stoichiometric ratio of the product is 1:2:2. Beer's law is obeyed in a range of 0.09-18 μg ml -1 of Lys at the maximum absorption of 474 nm ( ɛ474 is 8.1 × 10 5 l mol -1 cm -1). The equation of linear regression is A = 0.40427 + 0.06112 C, with a linearly correlation coefficient of 0.9972. The limit of detection is 0.07 μg ml -1, R.S.D. 0.8%, and average recovery rate in a range of 98.9-100.1%. This paper further optimizes the determination of Lys compared with the previous methods, and the reaction mechanism is studied intensively. The proposed method has been successfully applied to the determination of Lys in pharmaceutical and biological samples. The common components as nutritional additives in pharmaceuticals and other compounds in biological samples nearly do not interfere with the proposed method.

  13. Links between potential energy structures and quantum cumulative reaction probabilities of double proton transfer reactions

    Energy Technology Data Exchange (ETDEWEB)

    Horsten, H.F. von [Institut fuer Physikalische Chemie, Christian-Albrechts-Universitaet, Olshausenstrasse 40, 24098 Kiel (Germany); Hartke, B. [Institut fuer Physikalische Chemie, Christian-Albrechts-Universitaet, Olshausenstrasse 40, 24098 Kiel (Germany)], E-mail:


    Double proton transfer reactions of pyrazole-guanidine species exhibit unusual energy profiles of a plateau form, different from the standard single and double barrier shapes. We have demonstrated earlier that this leads to a characteristically different quantum dynamical behavior of plateau reactions, when measured appropriately. Here we show that these differences also carry over to traditional measures of reaction probability.

  14. Barriers to Effective Listening. (United States)

    Hulbert, Jack E.


    Discusses the following barriers which interfere with listening efficiency: content, speaker, medium, distractions, mindset, language, listening speed, and feedback. Suggests ways to combat these obstacles to accurate comprehension. (MM)

  15. [Vascular endothelial Barrier Function]. (United States)

    Ivanov, A N; Puchinyan, D M; Norkin, I A


    Endothelium is an important regulator of selective permeability of the vascular wall for different molecules and cells. This review summarizes current data on endothelial barrier function. Endothelial glycocalyx structure, its function and role in the molecular transport and leukocytes migration across the endothelial barrier are discussed. The mechanisms of transcellular transport of macromolecules and cell migration through endothelial cells are reviewed. Special section of this article addresses the structure and function of tight and adherens endothelial junction, as well as their importance for the regulation of paracellular transport across the endothelial barrier. Particular attention is paid to the signaling mechanism of endothelial barrier function regulation and the factors that influence on the vascular permeability.

  16. Fusion and reactions of exotic nuclei

    Directory of Open Access Journals (Sweden)

    Sánchez-Benítez A.M.


    Full Text Available Close to the drip lines, the scattering cross sections of halo nuclei show a different behaviour as compared to the tightly bound projectiles of the stability line. Several experiments carried out in the last decade have been dedicated to investigate the competition between transfer, breakup and fusion channels at energies around and below the Coulomb barrier. The rather complex scenario gives rise to conflicting conclusions concerning the effect of breakup and transfer on reaction dynamics and the sub-barrier fusion process. In this work we discuss recent experimental findings in fusion and reactions of 6He halo nucleus at energies around the Coulomb barrier.

  17. Study of the dynamical potential barriers in heavy ion collisions (United States)

    Zhu, Long; Su, Jun; Xie, Wen-Jie; Zhang, Feng-Shou


    The nucleus-nucleus interaction potentials for the fusion reactions 16O + 208Pb, 64Ni + 64Ni, 58Ni + 58Ni and 16O + 154Sm are extracted from the improved isospin-dependent quantum molecular dynamics model. The shell correction effects are discussed. The negative shell correction energies lower potential barriers of a certain reaction. The incident energy dependence of the potential barrier is investigated for each system. A complex phenomenon of energy dependence is observed. It is also found that incident energy dependence of the barrier radius and barrier height shows opposite behaviors. The Coulomb potential shows weak energy dependence when distance of two colliding nuclei is lower than the touching distance. The isospin effects of the potential barrier are investigated. The orientation effects of the potential barrier is also discussed for the system 16O + 154Sm. The fusion cross sections that correspond to the equatorial orientation of 154Sm are very low in sub-barrier region because of the high fusion barriers and the shallow potential pockets.

  18. Near-Surface Engineered Environmental Barrier Integrity

    Energy Technology Data Exchange (ETDEWEB)

    Piet, Steven James; Breckenridge, Robert Paul; Beller, John Michael; Geesey, Gill Gregroy; Glenn, David Frankie; Jacobson, Jacob Jordan; Martian, Pete; Matthern, Gretchen Elise; Mattson, Earl Douglas; Porro, Indrek; Southworth, Finis Hio; Steffler, Eric Darwin; Stormberg, Angelica Isabel; Stormberg, Gregory John; Versteeg, Roelof Jan; White, Gregory J


    The INEEL Environmental Systems Research and Analysis (ESRA) program has launched a new R&D project on Near-Surface Engineered Environmental Barrier Integrity to increase knowledge and capabilities for using engineering and ecological components to improve the integrity of near-surface barriers used to confine contaminants from the public and the environment. The knowledge gained and the capabilities built will help verify the adequacy of past remedial decisions and enable improved solutions for future cleanup decisions. The research is planned to (a) improve the knowledge of degradation mechanisms (weathering, biological, geological, chemical, radiological, and catastrophic) in times shorter than service life, (b) improve modeling of barrier degradation dynamics, (c) develop sensor systems to identify degradation prior to failure, and (d) provide a better basis for developing and testing of new barrier systems to increase reliability and reduce the risk of failure. Our project combines selected exploratory studies (benchtop and field scale), coupled effects accelerated aging testing and the meso-scale, testing of new monitoring concepts, and modeling of dynamic systems. The performance of evapo- transpiration, capillary, and grout-based barriers will be examined.

  19. Near-Surface Engineered Environmental Barrier Integrity

    Energy Technology Data Exchange (ETDEWEB)

    Piet, S.J.; Breckenridge, R.P.


    The INEEL Environmental Systems Research and Analysis (ESRA) program has launched a new R and D project on Near-Surface Engineered Environmental Barrier Integrity to increase knowledge and capabilities for using engineering and ecological components to improve the integrity of near-surface barriers used to confine contaminants from the public and the environment. The knowledge gained and the capabilities built will help verify the adequacy of past remedial decisions and enable improved solutions for future cleanup decisions. The research is planned to (a) improve the knowledge of degradation mechanisms (weathering, biological, geological, chemical, radiological, and catastrophic) in times shorter than service life, (b) improve modeling of barrier degradation dynamics, (c) develop sensor systems to identify degradation prior to failure, and (d) provide a better basis for developing and testing of new barrier systems to increase reliability and reduce the risk of failure. Our project combine s selected exploratory studies (benchtop and field scale), coupled effects accelerated aging testing and the meso-scale, testing of new monitoring concepts, and modeling of dynamic systems. The performance of evapo-transpiration, capillary, and grout-based barriers will be examined.

  20. Hedging Double Barriers with Singles

    NARCIS (Netherlands)

    Sbuelz, A.


    Double barrier options provide risk managers with good-deal flexibility in tailoring portfolio returns.Their hedges offer full protection only if unwound along the barriers.This work provides non-dynamic hedges that project the risk of double barriers on to single barriers.Non-dynamic hedges overcom

  1. Thinking about the Conceptual Foundations of the Biological Sciences (United States)

    Klymkowsky, M. W.


    Not until the core concepts of biology are clearly defined and become the focus of instruction and assessment can we expect meaningful improvements in biological literacy and the removal of unnecessary barriers to student engagement.

  2. Mapping the kinetic barriers of a Large RNA molecule's folding landscape.

    Directory of Open Access Journals (Sweden)

    Jörg C Schlatterer

    Full Text Available The folding of linear polymers into discrete three-dimensional structures is often required for biological function. The formation of long-lived intermediates is a hallmark of the folding of large RNA molecules due to the ruggedness of their energy landscapes. The precise thermodynamic nature of the barriers (whether enthalpic or entropic that leads to intermediate formation is still poorly characterized in large structured RNA molecules. A classic approach to analyzing kinetic barriers are temperature dependent studies analyzed with Eyring's transition state theory. We applied Eyring's theory to time-resolved hydroxyl radical (•OH footprinting kinetics progress curves collected at eight temperature from 21.5 °C to 51 °C to characterize the thermodynamic nature of folding intermediate formation for the Mg(2+-mediated folding of the Tetrahymena thermophila group I ribozyme. A common kinetic model configuration describes this RNA folding reaction over the entire temperature range studied consisting of primary (fast transitions to misfolded intermediates followed by much slower secondary transitions, consistent with previous studies. Eyring analysis reveals that the primary transitions are moderate in magnitude and primarily enthalpic in nature. In contrast, the secondary transitions are daunting in magnitude and entropic in nature. The entropic character of the secondary transitions is consistent with structural rearrangement of the intermediate species to the final folded form. This segregation of kinetic control reveals distinctly different molecular mechanisms during the two stages of RNA folding and documents the importance of entropic barriers to defining rugged RNA folding landscapes.

  3. Precision Measurement in Biology (United States)

    Quake, Stephen

    Is biology a quantitative science like physics? I will discuss the role of precision measurement in both physics and biology, and argue that in fact both fields can be tied together by the use and consequences of precision measurement. The elementary quanta of biology are twofold: the macromolecule and the cell. Cells are the fundamental unit of life, and macromolecules are the fundamental elements of the cell. I will describe how precision measurements have been used to explore the basic properties of these quanta, and more generally how the quest for higher precision almost inevitably leads to the development of new technologies, which in turn catalyze further scientific discovery. In the 21st century, there are no remaining experimental barriers to biology becoming a truly quantitative and mathematical science.

  4. Sensitive and rapid method for amino acid quantitation in malaria biological samples using AccQ.Tag ultra performance liquid chromatography-electrospray ionization-MS/MS with multiple reaction monitoring. (United States)

    Armenta, Jenny M; Cortes, Diego F; Pisciotta, John M; Shuman, Joel L; Blakeslee, Kenneth; Rasoloson, Dominique; Ogunbiyi, Oluwatosin; Sullivan, David J; Shulaev, Vladimir


    An AccQ*Tag ultra performance liquid chromatography-electrospray ionization-tandem mass spectrometry (AccQ*Tag-UPLC-ESI-MS/MS) method for fast, reproducible, and sensitive amino acid quantitation in biological samples, particularly, the malaria parasite Plasmodium falciparum is presented. The Waters Acquity TQD UPLC/MS system equipped with a photodiode array (PDA) detector was used for amino acid separation and detection. The method was developed and validated using amino acid standard mixtures containing acidic, neutral, and basic amino acids. For MS analysis, the optimum cone voltage implemented, based on direct infusion analysis of a few selected AccQ*Tag amino acids with multiple reaction monitoring, varied from 29 to 39 V, whereas the collision energy varied from 15 to 35 V. Calibration curves were built using both internal and external standardization. Typically, a linear response for all amino acids was observed at concentration ranges of 3 x 10(-3)-25 pmol/muL. For some amino acids, concentration limits of detection were as low as 1.65 fmol. The coefficients of variation for retention times were within the range of 0.08-1.08%. The coefficients of variation for amino acid quantitation, determined from triplicate UPLC-MS/MS runs, were below 8% on the average. The developed AccQ*Tag-UPLC-ESI-MS/MS method revealed good technical and biological reproducibility when applied to P. falciparum and human red blood cells samples. This study should provide a valuable insight into the performance of UPLC-ESI-MS/MS for amino acid quantitation using AccQ*Tag derivatization.

  5. Liquid drop effects in subbarrier transfer reactions

    Energy Technology Data Exchange (ETDEWEB)

    Kim, H.J.


    Reaction products from a multitude of binary channels are observed to emerge at large c.m. angles at subbarrier energies for the {sup 50}Ti {plus} {sup 93}Nb system. The energy spectra of these products and the distance where they first emerge indicate that these reaction products result from the neck which is formed outside the Coulomb barrier. 9 refs., 5 figs.

  6. Heavy ion transfer reactions: Status and perspectives

    Indian Academy of Sciences (India)

    L Corradi


    With the large solid angle magnetic spectrometer (PRISMA) coupled to the -array (CLARA), extensive investigations of nuclear structure and reaction dynamics have been carried out. In the present paper aspects of these studies will be presented, focussing more closely on the reaction mechanism, in particular on the properties of quasielastic and deep inelastic processes and on measurements at energies far below the Coulomb barrier.

  7. Barriers to cancer screening. (United States)

    Womeodu, R J; Bailey, J E


    Many barriers to cancer screening have been summarized and discussed. Barriers have been documented in all patient populations, but some groups such as ethnic minorities and the elderly face unique barriers. The barriers to cancer screening, are multifactorial, but much of the responsibility for change must lie with health care providers and the health care delivery industry. This is not to free the patient of all responsibility, but some significant barriers are beyond their direct control. Take, for example, socioeconomic status, disease knowledge, and culturally related perceptions and myths about cancer detection and treatment. The health care industry must do a better job identifying and overcoming these barriers. The significant effects of provider counseling and advice must not be underestimated. Patients must first be advised, and then further actions must be taken if they reject the screening advice. Did they refuse adherence to recommendations because they do not view themselves as susceptible, because of overwhelming personal barriers, or because of a fatalistic attitude toward cancer detection and treatment? If that is the case, physicians and health care institutions must attempt to change perceptions, educate, and personalize the message so that patients accept their disease susceptibility [table: see text]. Multiple patient and provider risk factors have been identified that can be used to target patients particularly at high risk for inadequate cancer screening and providers at high risk for performing inadequate screening. Research has clearly demonstrated the effectiveness of interventions to improve tracking of patient and physician compliance with screening recommendations. Further research is needed to show the impact of managed-care penetration and payer status on screening efforts, and incentive schemes need to be tested that reward institutions and third-party payers who develop uniform standards and procedures for cancer screening. The

  8. Adverse Reactions to Hallucinogenic Drugs. (United States)

    Meyer, Roger E. , Ed.

    This reports a conference of psychologists, psychiatrists, geneticists and others concerned with the biological and psychological effects of lysergic acid diethylamide and other hallucinogenic drugs. Clinical data are presented on adverse drug reactions. The difficulty of determining the causes of adverse reactions is discussed, as are different…

  9. Extracting Chemical Reactions from Biological Literature (United States)


    positive example is due to incorrect chemical  recognition. In the sentence, “ lactic   acid ” is a chemical used as an adjective describing the  bacteria  and...d-gluconate False Positive A study of the effects of histamine histidine and growth phase on histamine production by lactic acid bacteria isolated...from wine is reported here. lactic acid => histamine n/a False Negative Human 17 beta-hydroxysteroid dehydrogenase 17-HSD type 1 catalyzes

  10. Texas Barrier Islands Region ecological characterization: environmental synthesis papers

    Energy Technology Data Exchange (ETDEWEB)

    Shew, D.M.; Baumann, R.H.; Fritts, T.H.; Dunn, L.S.


    This report is a synthesis of selected environmental literature for the Texas Barrier Islands Region and is a part of the Texas Barrier Islands Region Ecological Characterization Study. The Texas Barrier Islands Region is defined to include the coastal counties and extends 64 km inland and offshore to the State-Federal demarcation. These papers deal with six drainage basins along the Texas coast: Galveston, Matagorda-Brazos, San Antonio, Copano-Aransas, Corpus Christi and Laguna Madre; as well as the marine system offshore. The papers address the geology, climate, hydrology and hydrography, and the biology of each basin.

  11. Reaction mechanisms in heavy ion fusion

    Directory of Open Access Journals (Sweden)

    Lubian J.


    Full Text Available We discuss the reaction mechanisms involved in heavy ion fusion. We begin with collisions of tightly bound systems, considering three energy regimes: energies above the Coulomb barrier, energies just below the barrier and deep sub-barrier energies. We show that channel coupling effects may influence the fusion process at above-barrier energies, increasing or reducing the cross section predicted by single barrier penetration model. Below the Coulomb barrier, it enhances the cross section, and this effect increases with the system’s size. It is argued that this behavior can be traced back to the increasing importance of Coulomb coupling with the charge of the collision partners. The sharp drop of the fusion cross section observed at deep sub-barrier energies is addressed and the theoretical approaches to this phenomenon are discussed. We then consider the reaction mechanisms involved in fusion reactions of weakly bound systems, paying particular attention to the calculations of complete and incomplete fusion available in the literature.

  12. Combustion chemical vapor deposited coatings for thermal barrier coating systems

    Energy Technology Data Exchange (ETDEWEB)

    Hampikian, J.M.; Carter, W.B. [Georgia Institute of Technology, Atlanta, GA (United States). School of Materials Science and Engineering


    The new deposition process, combustion chemical vapor deposition, shows a great deal of promise in the area of thermal barrier coating systems. This technique produces dense, adherent coatings, and does not require a reaction chamber. Coatings can therefore be applied in the open atmosphere. The process is potentially suitable for producing high quality CVD coatings for use as interlayers between the bond coat and thermal barrier coating, and/or as overlayers, on top of thermal barrier coatings. In this report, the evaluation of alumina and ceria coatings on a nickel-chromium alloy is described.

  13. Overcoming Language Barriers (United States)

    De Buda, Yvonne


    Many family physicians in Canada experience language and cultural barriers between themselves and their patients. Several aspects of the ensuing problems are described and some practical suggestions for solutions are made. The importance of health education for new Canadians in the family physician's office as well as through the media and community projects is stressed. Imagesp68-ap68-bp70-a PMID:21308059

  14. Barrier mechanisms in the Drosophila blood-brain barrier


    Samantha Jane Hindle; Roland Jerome Bainton


    The invertebrate blood-brain barrier field is growing at a rapid pace and, in recent years, studies have shown a physiologic and molecular complexity that has begun to rival its vertebrate counterpart. Novel mechanisms of paracellular barrier maintenance through GPCR signaling were the first demonstrations of the complex adaptive mechanisms of barrier physiology. Building upon this work, the integrity of the invertebrate blood-brain barrier has recently been shown to require coordinated funct...

  15. Geophysical characterization of subsurface barriers

    Energy Technology Data Exchange (ETDEWEB)

    Borns, D.J.


    An option for controlling contaminant migration from plumes and buried waste sites is to construct a subsurface barrier of a low-permeability material. The successful application of subsurface barriers requires processes to verify the emplacement and effectiveness of barrier and to monitor the performance of a barrier after emplacement. Non destructive and remote sensing techniques, such as geophysical methods, are possible technologies to address these needs. The changes in mechanical, hydrologic and chemical properties associated with the emplacement of an engineered barrier will affect geophysical properties such a seismic velocity, electrical conductivity, and dielectric constant. Also, the barrier, once emplaced and interacting with the in situ geologic system, may affect the paths along which electrical current flows in the subsurface. These changes in properties and processes facilitate the detection and monitoring of the barrier. The approaches to characterizing and monitoring engineered barriers can be divided between (1) methods that directly image the barrier using the contrasts in physical properties between the barrier and the host soil or rock and (2) methods that reflect flow processes around or through the barrier. For example, seismic methods that delineate the changes in density and stiffness associated with the barrier represents a direct imaging method. Electrical self potential methods and flow probes based on heat flow methods represent techniques that can delineate the flow path or flow processes around and through a barrier.

  16. Deep inelastic scattering near the Coulomb barrier

    Energy Technology Data Exchange (ETDEWEB)

    Gehring, J.; Back, B.; Chan, K. [and others


    Deep inelastic scattering was recently observed in heavy ion reactions at incident energies near and below the Coulomb barrier. Traditional models of this process are based on frictional forces and are designed to predict the features of deep inelastic processes at energies above the barrier. They cannot be applied at energies below the barrier where the nuclear overlap is small and friction is negligible. The presence of deep inelastic scattering at these energies requires a different explanation. The first observation of deep inelastic scattering near the barrier was in the systems {sup 124,112}Sn + {sup 58,64}Ni by Wolfs et al. We previously extended these measurements to the system {sup 136}Xe + {sup 64}Ni and currently measured the system {sup 124}Xe + {sup 58}Ni. We obtained better statistics, better mass and energy resolution, and more complete angular coverage in the Xe + Ni measurements. The cross sections and angular distributions are similar in all of the Sn + Ni and Xe + Ni systems. The data are currently being analyzed and compared with new theoretical calculations. They will be part of the thesis of J. Gehring.

  17. Fusion around the barrier for 7Li + 12C

    Indian Academy of Sciences (India)

    A Mukherjee; M Dasgupta; D J Hinde; C R Morton; A C Berriman; R D Butt; J O Newton; H Timmers


    Fusion cross-sections for the 7Li + 12C reaction have been measured at energies above the Coulomb barrier by the direct detection of evaporation residues. The heavy evaporation residues with energies below 3 MeV could not be separated out from the -particles in the spectrum and hence their contribution was estimated using statistical model calculations. The present work indicates that suppression of fusion cross-sections due to the breakup of 7Li may not be significant for 7Li + 12C reaction at energies around the barrier.

  18. Simulation of sub-barrier fusion process including dynamical deformation

    Energy Technology Data Exchange (ETDEWEB)

    Hata, Kentaro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment


    Four reactions ({sup 40}Ca+{sup 40}Ca, {sup 58}Ni+{sup 58}Ni, {sup 64}Ni+{sup 64}Ni and {sup 74}Ge+{sup 74}Ge) were simulated as examples of spherical nuclei, {sup 40}Ca and {sup 58}Ni and dynamical deformation, {sup 64}Ni and {sup 74}Ge. The experimental excited functions of sub-barrier fusion reaction were reproduced with high accuracy without free parameters. The sub-barrier fusion process had supposed to pass one-dimensional fusion process estimated by the principle of least action on the potential surface with a freedom of nuclear deformation. (S.Y.)

  19. All biology is computational biology (United States)


    Here, I argue that computational thinking and techniques are so central to the quest of understanding life that today all biology is computational biology. Computational biology brings order into our understanding of life, it makes biological concepts rigorous and testable, and it provides a reference map that holds together individual insights. The next modern synthesis in biology will be driven by mathematical, statistical, and computational methods being absorbed into mainstream biological training, turning biology into a quantitative science. PMID:28278152

  20. Reaction Graph

    Institute of Scientific and Technical Information of China (English)



    The paper proposes reaction graphs as graphical representations of computational objects.A reaction graph is a directed graph with all its arrows and some of its nodes labeled.Computations are modled by graph rewriting of a simple nature.The basic rewriting rules embody the essence of both the communications among processes and cut-eliminations in proofs.Calculi of graphs are ideentified to give a formal and algebraic account of reaction graphs in the spirit of process algebra.With the help of the calculi,it is demonstrated that reaction graphs capture many interesting aspects of computations.

  1. Electromagnetic effects on explosive reaction and plasma

    Energy Technology Data Exchange (ETDEWEB)

    Tasker, Douglas G [Los Alamos National Laboratory; Whitley, Von H [Los Alamos National Laboratory; Mace, Jonathan L [Los Alamos National Laboratory; Pemberton, Steven J [Los Alamos National Laboratory; Sandoval, Thomas D [Los Alamos National Laboratory; Lee, Richard J [INDIAN HEAD DIVISION


    A number of studies have reported that electric fields can have quantifiable effects on the initiation and growth of detonation, yet the mechanisms of these effects are not clear. Candidates include Joule heating of the reaction zone, perturbations to the activation energy for chemical reaction, reduction of the Peierls energy barrier that facilitates dislocation motion, and acceleration of plasma projected from the reaction zone. In this study the possible role of plasma in the initiation and growth of explosive reaction is investigated. The effects of magnetic and electric field effects on reaction growth will be reviewed and recent experiments reported.

  2. Role of the direct reaction H2S + SO2 in the homogeneous Claus reaction. (United States)

    Sendt, Karina; Haynes, Brian S


    Quantum chemical methods at the Gaussian-2 and -3 levels of theory have been used to investigate the reactions between H(2)S, SO(2), and S(2)O such as might occur in the front-end furnace of the Claus process. The direct reaction between H(2)S and SO(2) occurs via a 5-centered transition state with an initial barrier of approximately 135 kJ mol(-1) and an overall barrier of approximately 153 kJ mol(-1) to produce S(2)O and H(2)O. We indicate approximate values here because there are a number of isomers in the reaction pathway that have barriers slightly different from those quoted. The presence of a water molecule lowers this by approximately 60 kJ mol(-1), but the van der Waals complex required for catalysis by water is thermodynamically unfavorable under the conditions in the Claus reactor. The direct reaction between H(2)S and S(2)O can occur via two possible pathways; the analogous reaction to H(2)S + SO(2) has an initial barrier of approximately 117 kJ mol(-1) and an overall barrier of approximately 126 kJ mol(-1) producing S(3) and H(2)O, and a pathway with a 6-centred transition state has a barrier of approximately 111 kJ mol(-1), producing HSSSOH. Rate constants, including a QRRK analysis of intermediate stabilization, are reported for the kinetic scheme proposed here.

  3. Biological hydrogen production

    Energy Technology Data Exchange (ETDEWEB)

    Benemann, J.R. [Univ. of California, Berkeley, CA (United States)


    Biological hydrogen production can be accomplished by either thermochemical (gasification) conversion of woody biomass and agricultural residues or by microbiological processes that yield hydrogen gas from organic wastes or water. Biomass gasification is a well established technology; however, the synthesis gas produced, a mixture of CO and H{sub 2}, requires a shift reaction to convert the CO to H{sub 2}. Microbiological processes can carry out this reaction more efficiently than conventional catalysts, and may be more appropriate for the relatively small-scale of biomass gasification processes. Development of a microbial shift reaction may be a near-term practical application of microbial hydrogen production.

  4. Accurate barrier heights using diffusion Monte Carlo

    CERN Document Server

    Krongchon, Kittithat; Wagner, Lucas K


    Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been assessed. The DMC results are robust to changes in the nodal surface, as assessed by using different mean-field techniques to generate single determinant wave functions. Using these single determinant nodal surfaces, DMC results in errors of 1.5(5) kcal/mol on barrier heights. Using the large data set of DMC energies, we attempted to find good descriptors of the fixed node error. It does not correlate with a number of descriptors including change in density, but does correlate with the gap between the highest occupied and lowest unoccupied orbital energies in the mean-field calculation.

  5. Thermal barrier coating materials

    Directory of Open Access Journals (Sweden)

    David R. Clarke


    Full Text Available Improved thermal barrier coatings (TBCs will enable future gas turbines to operate at higher gas temperatures. Considerable effort is being invested, therefore, in identifying new materials with even better performance than the current industry standard, yttria-stabilized zirconia (YSZ. We review recent progress and suggest that an integrated strategy of experiment, intuitive arguments based on crystallography, and simulation may lead most rapidly to the development of new TBC materials.

  6. Pathophysiology of hemolytic transfusion reactions. (United States)

    Davenport, Robertson D


    Hemolytic transfusion reactions (HTR) are systemic reactions provoked by immunologic red blood cell (RBC) incompatibility. Clinical and experimental observations of such reactions indicate that they proceed through phases of humoral immune reaction, activation of phagocytes, productions of cytokine mediators, and wide-ranging cellular responses. HTR have many features in common with the systemic inflammatory response syndrome (SIRS). Knowledge of the pathophysiologic mechanisms in HTR suggest that newer biological agents that target complement intermediates or proinflammatory cytokines may be effective agents in the treatment of severe HTRs.

  7. Concurrent bioremediation of perchlorate and 1,1,1-trichloroethane in an emulsified oil barrier (United States)

    Borden, Robert C.


    A detailed field pilot test was conducted to evaluate the use of edible oil emulsions for enhanced in situ biodegradation of perchlorate and chlorinated solvents in groundwater. Edible oil substrate (EOS®) was injected into a line of ten direct push injection wells over a 2-day period to form a 15-m-long biologically active permeable reactive barrier (bio-barrier). Field monitoring results over a 2.5-year period indicate the oil injection generated strongly reducing conditions in the oil-treated zone with depletion of dissolved oxygen, nitrate, and sulfate, and increases in dissolved iron, manganese and methane. Perchlorate was degraded from 3100 to 20,000 μg/L to below detection (water, sorption to the oil and adaptation of the in situ microbial community. Approximately 4 months after emulsion injection, concentrations of 1,1,1-trichloroethane (TCA), perchloroethene (PCE), trichloroethene (TCE) and their degradation products appeared to reach a quasi steady-state condition. During the period from 4 to 18 months, TCA was reduced from 30-70 μM to 0.2-4 μM during passage through the bio-barrier. However, 1-9 μM 1,1-dichloroethane (DCA) and 8-14 μM of chloroethane (CA) remained indicating significant amounts of incompletely degraded TCA were discharging from the oil-treated zone. During this same period, PCE and TCE were reduced with concurrent production of 1,2- cis-dichloroethene ( cis-DCE). However, very little VC or ethene was produced indicating reductive dechlorination slowed or stopped at cis-DCE. The incomplete removal of TCA, PCE and TCE is likely associated with the short (5-20 days) hydraulic retention time of contaminants in the oil-treated zone. The permeability of the injection wells declined by 39-91% (average = 68%) presumably due to biomass growth and/or gas production. However, non-reactive tracer tests and detailed monitoring of the perchlorate plume demonstrated that the permeability loss did not result in excessive flow bypassing around the

  8. Vision 2020. Reaction Engineering Roadmap

    Energy Technology Data Exchange (ETDEWEB)

    Klipstein, David H. [Reaction Design, San Diego, CA (United States); Robinson, Sharon [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)


    The Reaction Engineering Roadmap is a part of an industry- wide effort to create a blueprint of the research and technology milestones that are necessary to achieve longterm industry goals. This report documents the results of a workshop focused on the research needs, technology barriers, and priorities of the chemical industry as they relate to reaction engineering viewed first by industrial use (basic chemicals; specialty chemicals; pharmaceuticals; and polymers) and then by technology segment (reactor system selection, design, and scale-up; chemical mechanism development and property estimation; dealing with catalysis; and new, nonstandard reactor types).

  9. Barrier mechanisms in the Drosophila blood-brain barrier

    Directory of Open Access Journals (Sweden)

    Samantha Jane Hindle


    Full Text Available The invertebrate blood-brain barrier field is growing at a rapid pace and, in recent years, studies have shown a physiologic and molecular complexity that has begun to rival its vertebrate counterpart. Novel mechanisms of paracellular barrier maintenance through GPCR signaling were the first demonstrations of the complex adaptive mechanisms of barrier physiology. Building upon this work, the integrity of the invertebrate blood-brain barrier has recently been shown to require coordinated function of all layers of the compound barrier structure, analogous to signaling between the layers of the vertebrate neurovascular unit. These findings strengthen the notion that many blood-brain barrier mechanisms are conserved between vertebrates and invertebrates, and suggest that novel findings in invertebrate model organisms will have a significant impact on the understanding of vertebrate BBB functions. In this vein, important roles in coordinating localized and systemic signaling to dictate organism development and growth are beginning to show how the blood-brain barrier can govern whole animal physiologies. This includes novel functions of blood-brain barrier gap junctions in orchestrating synchronized neuroblast proliferation, and of blood-brain barrier secreted antagonists of insulin receptor signaling. These advancements and others are pushing the field forward in exciting new directions. In this review, we provide a synopsis of invertebrate blood-brain barrier anatomy and physiology, with a focus on insights from the past 5 years, and highlight important areas for future study.

  10. Understanding barriers to implementation of an adaptive land management program (United States)

    Jacobson, S.K.; Morris, J.K.; Sanders, J.S.; Wiley, E.N.; Brooks, M.; Bennetts, R.E.; Percival, H.F.; Marynowski, S.


    communication barriers through interpersonal and electronic communication channels; (3) development of an OBVM external advisory committee; and (4) adoption of characteristics of an organizational culture that promotes flexibility and learning. ??2006 Society for Conservation Biology.

  11. Interaction of Botulinum Toxin with the Epithelial Barrier

    Directory of Open Access Journals (Sweden)

    Yukako Fujinaga


    Full Text Available Botulinum neurotoxin (BoNT is a protein toxin (~150 kDa, which possesses a metalloprotease activity. Food-borne botulism is manifested when BoNT is absorbed from the digestive tract to the blood stream and enters the peripheral nerves, where the toxin cleaves core proteins of the neuroexocytosis apparatus and elicits the inhibition of neurotransmitter release. The initial obstacle to orally ingested BoNT entering the body is the epithelial barrier of the digestive tract. Recent cell biology and molecular biology studies are beginning to elucidate the mechanism by which this large protein toxin crosses the epithelial barrier. In this review, we provide an overview of the structural features of botulinum toxins (BoNT and BoNT complex and the interaction of these toxins with the epithelial barrier.

  12. Technical barrier challenges

    Institute of Scientific and Technical Information of China (English)



    according to a famouse report,the foreign Technical Barriers to Trade(TBT)have some effects on the exports of the People’s Republic of China.Major findings are as follows:(1)TBT makes it more difficult for China to export;(2)TBT increases the costs of Chinese export commodities;(3)TBT causes friction and confilicts in the international trade;(4)SOME developed countries have moved their phase-outs to China and other developing countries,which have become victims of TBT.

  13. Support or Barrier?

    DEFF Research Database (Denmark)

    Sanden, Guro Refsum; Lønsmann, Dorte

    This study offers a critical look at how corporate-level language management influences front-line language practices among employees in three multinational corporations (MNCs) headquartered in Scandinavia. Based on interview and document data, we examine, firstly, what front-line practices...... employees use to cross language boundaries in their everyday work, and, secondly, how these practices relate to top-down language management in the case companies. Our findings show that employees are often dependent on ad hoc and informal solutions in cross- language situations, which leads us...... to a discussion of how a company’s language policy may be seen as both support and a barrier....

  14. [Barrier methods of contraception]. (United States)

    Goldsmith, A; Edelman, D A


    Vaginal methods of contraception were the earliest types used and some references to them date back to antiquity. Most of the vaginal contraceptive agents identified by the ancient Greeks, Indians, Japanese, and Chinese have been found in modern laboratory tests to have spermicidal properties, but it is doubtful that the methods were fully reliable or were used by many people. During the 19th century the condom, vaginal spermicides, and diaphragm became available. The development of nonoxynol-9 and other nonirritating but effective spermicidal agents improved vaginal contraceptives greatly by the 1950s, but starting in the 1960s newer methods began to replace the vaginal methods. Interest in barrier methods has been reawakened somewhat by concern about the health effects of hormonal methods. At present all barrier methods leave something to be desired. Failure rates of 3-30% for barrier methods in general have been estimated, but the higher rates are believed due to incorrect or inconsistent use. Theoretical failure rates of condoms and diaphragms have been estimated at 3/100 women-years, but in actual use failure rates may reach 15 for condoms and 13 for diaphragms used with spermicides. Use-effectiveness rates are greatly influenced by motivation. For a variety of reasons, the acceptability of barrier methods is low, especially in developing countries. New developments in spermicidal agents include sperm inhibitors, which impede the fertilizing capacity of sperm rather than attempting a spermicidal effect; a number of such agents have been studied and have proven more effective in animal tests than conventional spermicides. Neosampoon, a new spermicidal foam, has attracted an increasing number of users, especially in developing countries. A new condom, made of thin polymers and containing a standard dose of nonoxynol-9, has been designed to dissolve in the vaginal fluid. Further studies are needed of its acceptability, efficacy, and side effects before it becomes

  15. Understanding barriers to glycaemic control from the patient's perspective

    Directory of Open Access Journals (Sweden)

    Janes R


    Full Text Available INTRODUCTION: To better understand barriers to glycaemic control from the patient's perspective. METHODS: An interpretative phenomenological approach was used to study the experiences of 15 adults with Type 2 diabetes. Participants each gave a semi-structured interview of their experiences of living with diabetes. Interviews were transcribed, and themes extracted and organised using a patientcentred framework. FINDINGS: Participants' stories confirmed many of the barriers in the literature, particularly those related to context, such as family, finances, work. Barriers also related to negative emotional reactions to diabetes: fear of new events (diagnosis, starting pills/insulin; guilt about getting diabetes and not controlling it; and shame about having diabetes. Barriers also related to unscientific beliefs and personal beliefs. There were additional barriers related to poor clinician-patient relationships. Overall, participants had a poor understanding of diabetes, and complained that their clinician simply 'told them what to do'. CONCLUSION: Using a patient-centred approach, this study identified many barriers to glycaemic control. We suggest that a key barrier is clinician ignorance of their patients' fears, beliefs, expectations, context; of what constitutes a positive therapeutic relationship; and of the limitations of a biomedical approach to patient non-adherence. Faced with both a worsening diabetes epidemic and increasing health care workforce shortages, clinicians urgently need to understand that it is they, not their patients, who must change their approach if diabetes care is to be improved.

  16. Quantitative global studies of reactomes and metabolomes using a vectorial representation of reactions and chemical compounds

    Directory of Open Access Journals (Sweden)

    Triviño Juan C


    Full Text Available Abstract Background Global studies of the protein repertories of organisms are providing important information on the characteristics of the protein space. Many of these studies entail classification of the protein repertory on the basis of structure and/or sequence similarities. The situation is different for metabolism. Because there is no good way of measuring similarities between chemical reactions, there is a barrier to the development of global classifications of "metabolic space" and subsequent studies comparable to those done for protein sequences and structures. Results In this work, we propose a vectorial representation of chemical reactions, which allows them to be compared and classified. In this representation, chemical compounds, reactions and pathways may be represented in the same vectorial space. We show that the representation of chemical compounds reflects their physicochemical properties and can be used for predictive purposes. We use the vectorial representations of reactions to perform a global classification of the reactome of the model organism E. coli. Conclusions We show that this unsupervised clustering results in groups of enzymes more coherent in biological terms than equivalent groupings obtained from the EC hierarchy. This hierarchical clustering produces an optimal set of 21 groups which we analyzed for their biological meaning.

  17. Biology of Bilirubin Photoisomers. (United States)

    Hansen, Thor Willy Ruud


    Phototherapy is the main treatment for neonatal hyperbilirubinemia. In acute treatment of extreme hyperbilirubinemia, intensive phototherapy may have a role in 'detoxifying' the bilirubin molecule to more polar photoisomers, which should be less prone to crossing the blood-brain barrier, providing a 'brain-sparing' effect. This article reviews the biology of bilirubin isomers. Although there is evidence supporting the lower toxicity of bilirubin photoisomers, there are studies showing the opposite. There are methodologic weaknesses in most studies and better-designed experiments are needed. In an infant acutely threatened by bilirubin-induced brain damage, intensified phototherapy should be used expediently and aggressively.

  18. Nanomedicine Faces Barriers

    Directory of Open Access Journals (Sweden)

    Paul Debbage


    Full Text Available Targeted nanoparticles have the potential to improve drug delivery efficiencies by more than two orders of magnitude, from the ~ 0.1% which is common today. Most pharmacologically agents on the market today are small drug molecules, which diffuse across the body’s blood-tissue barriers and distribute not only into the lesion, but into almost all organs. Drug actions in the non-lesion organs are an inescapable part of the drug delivery principle, causing “side-effects” which limit the maximally tolerable doses and result in inadequate therapy of many lesions. Nanoparticles only cross barriers by design, so side-effects are not built into their mode of operation. Delivery rates of almost 90% have been reported. This review examines the significance of these statements and checks how far they need qualification. What type of targeting is required? Is a single targeting sufficient? What new types of clinical challenge, such as immunogenicity, might attend the use of targeted nanoparticles?

  19. Higgs vacua behind barriers

    CERN Document Server

    Tamarit, Carlos


    Scenarios in which the Higgs vacuum arises radiatively and separated from the origin by a potential barrier at zero temperature are known to be attainable in models with extra singlet scalars, which in the limit of zero barrier height give rise to Coleman-Weinberg realizations of electroweak symmetry breaking. However, this requires large values of Higgs-portal couplings or a large number N of singlets. This is quantified in detail by considering, for varying N, the full two-loop effective potential at zero temperature, as well as finite temperature effects including the dominant two-loop corrections due to the singlets. Despite the large couplings, two-loop effects near the electroweak scale are under control, and actually better behaved in models with larger couplings yet fewer singlets. Strong first-order phase transitions are guaranteed even in the Coleman-Weinberg scenarios. Cubic Higgs couplings and Higgs associated-production cross sections exhibit deviations from the Standard Model predictions which c...

  20. Synthetic Eelgrass Oil Barrier (United States)

    Curtis, T. G.


    Although surviving in situ micro-organisms eventually consume spilled oil, extensive inundation of shore biota by oil requires cleanup to enable ecological recovery within normal time scales. Although effective in calm seas and quiet waters, oil is advected over and under conventional curtain oil booms by wave actions and currents when seas are running. Most sorbent booms are not reusable, and are usually disposed of in landfills, creating excessive waste. A new concept is proposed for a floating oil barrier, to be positioned off vulnerable coasts, to interdict, contain, and sequester spilled oil, which can then be recovered and the barrier reused. While conventional oil boom designs rely principally on the immiscibility of oil in water and its relative buoyancy, the new concept barrier avoids the pitfalls of the former by taking advantage of the synergistic benefits of numerous fluid and material properties, including: density, buoyancy, elasticity, polarity, and surface area to volume ratio. Modeled after Zostera marina, commonly called eelgrass, the new barrier, referred to as synthetic eelgrass (SE), behaves analogously. Eelgrass has very long narrow, ribbon-like, leaves which support periphyton, a complex matrix of algae and heterotrophic microbes, which position themselves there to extract nutrients from the seawater flowing past them. In an analogous fashion, oil on, or in, seawater, which comes in contact with SE, is adsorbed on the surface and sequestered there. Secured to the bottom, in shoal waters, SE rises to the surface, and, if the tide is low enough, floats on the sea surface down wind, or down current to snare floating oil. The leaves of SE, called filaments, consist of intrinsically buoyant strips of ethylene methyl acrylate, aka EMA. EMA, made of long chain, saturated, hydrocarbon molecules with nearly homogeneous electron charge distributions, is a non-polar material which is oleophilic and hydrophobic. Oil must be in close proximity to the

  1. Structure Biology of Membrane Bound Enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Dax [Johns Hopkins Univ., Baltimore, MD (United States). School of Medicine. Dept. of Physiology


    The overall goal of the proposed research is to understand the membrane-associated active processes catalyzed by an alkane $\\square$-hydroxylase (AlkB) from eubacterium Pseudomonase oleovorans. AlkB performs oxygenation of unactivated hydrocarbons found in crude oils. The enzymatic reaction involves energy-demanding steps in the membrane with the uses of structurally unknown metal active sites featuring a diiron [FeFe] center. At present, a critical barrier to understanding the membrane-associated reaction mechanism is the lack of structural information. The structural biology efforts have been challenged by technical difficulties commonly encountered in crystallization and structural determination of membrane proteins. The specific aims of the current budget cycle are to crystalize AlkB and initiate X-ray analysis to set the stage for structural determination. The long-term goals of our structural biology efforts are to provide an atomic description of AlkB structure, and to uncover the mechanisms of selective modification of hydrocarbons. The structural information will help elucidating how the unactivated C-H bonds of saturated hydrocarbons are oxidized to initiate biodegradation and biotransformation processes. The knowledge gained will be fundamental to biotechnological applications to biofuel transformation of non-edible oil feedstock. Renewable biodiesel is a promising energy carry that can be used to reduce fossil fuel dependency. The proposed research capitalizes on prior BES-supported efforts on over-expression and purification of AlkB to explore the inner workings of a bioenergy-relevant membrane-bound enzyme.

  2. Biological computation

    CERN Document Server

    Lamm, Ehud


    Introduction and Biological BackgroundBiological ComputationThe Influence of Biology on Mathematics-Historical ExamplesBiological IntroductionModels and Simulations Cellular Automata Biological BackgroundThe Game of Life General Definition of Cellular Automata One-Dimensional AutomataExamples of Cellular AutomataComparison with a Continuous Mathematical Model Computational UniversalitySelf-Replication Pseudo Code Evolutionary ComputationEvolutionary Biology and Evolutionary ComputationGenetic AlgorithmsExample ApplicationsAnalysis of the Behavior of Genetic AlgorithmsLamarckian Evolution Genet

  3. Barrier Coatings for Refractory Metals and Superalloys

    Energy Technology Data Exchange (ETDEWEB)

    SM Sabol; BT Randall; JD Edington; CJ Larkin; BJ Close


    In the closed working fluid loop of the proposed Prometheus space nuclear power plant (SNPP), there is the potential for reaction of core and plant structural materials with gas phase impurities and gas phase transport of interstitial elements between superalloy and refractory metal alloy components during service. Primary concerns are surface oxidation, interstitial embrittlement of refractory metals and decarburization of superalloys. In parallel with kinetic investigations, this letter evaluates the ability of potential coatings to prevent or impede communication between reactor and plant components. Key coating requirements are identified and current technology coating materials are reviewed relative to these requirements. Candidate coatings are identified for future evaluation based on current knowledge of design parameters and anticipated environment. Coatings were identified for superalloys and refractory metals to provide diffusion barriers to interstitial transport and act as reactive barriers to potential oxidation. Due to their high stability at low oxygen potential, alumina formers are most promising for oxidation protection given the anticipated coolant gas chemistry. A sublayer of iridium is recommended to provide inherent diffusion resistance to interstitials. Based on specific base metal selection, a thin film substrate--coating interdiffusion barrier layer may be necessary to meet mission life.

  4. Glutathione in Cerebral Microvascular Endothelial Biology and Pathobiology: Implications for Brain Homeostasis

    Directory of Open Access Journals (Sweden)

    Wei Li


    Full Text Available The integrity of the vascular endothelium of the blood-brain barrier (BBB is central to cerebrovascular homeostasis. Given the function of the BBB as a physical and metabolic barrier that buffers the systemic environment, oxidative damage to the endothelial monolayer will have significant deleterious impact on the metabolic, immunological, and neurological functions of the brain. Glutathione (GSH is a ubiquitous major thiol within mammalian cells that plays important roles in antioxidant defense, oxidation-reduction reactions in metabolic pathways, and redox signaling. The existence of distinct GSH pools within the subcellular organelles supports an elegant mode for independent redox regulation of metabolic processes, including those that control cell fate. GSH-dependent homeostatic control of neurovascular function is relatively unexplored. Significantly, GSH regulation of two aspects of endothelial function is paramount to barrier preservation, namely, GSH protection against oxidative endothelial cell injury and GSH control of postdamage cell proliferation in endothelial repair and/or wound healing. This paper highlights our current insights and hypotheses into the role of GSH in cerebral microvascular biology and pathobiology with special focus on endothelial GSH and vascular integrity, oxidative disruption of endothelial barrier function, GSH regulation of endothelial cell proliferation, and the pathological implications of GSH disruption in oxidative stress-associated neurovascular disorders, such as diabetes and stroke.

  5. Barriers for recess physical activity

    DEFF Research Database (Denmark)

    Pawlowski, Charlotte Skau; Tjørnhøj-Thomsen, Tine; Schipperijn, Jasper


    BACKGROUND: Many children, in particular girls, do not reach the recommended amount of daily physical activity. School recess provides an opportunity for both boys and girls to be physically active, but barriers to recess physical activity are not well understood. This study explores gender...... differences in children's perceptions of barriers to recess physical activity. Based on the socio-ecological model four types of environmental barriers were distinguished: natural, social, physical and organizational environment. METHODS: Data were collected through 17 focus groups (at 17 different schools...... this study, we recommend promoting recess physical activity through a combination of actions, addressing barriers within the natural, social, physical and organizational environment....

  6. Linguistic Barriers and Bridges

    DEFF Research Database (Denmark)

    Thuesen, Frederik


    and intercultural communication, this article analyses interviews with 31 employees from two highly ethnically diverse Danish workplaces. The article shows how linguistic barriers such as different levels of majority language competence and their consequent misunderstandings breed mistrust and hostility, whilst......The influence of language on social capital in low-skill and ethnically diverse workplaces has thus far received very limited attention within the sociology of work. As the ethnically diverse workplace is an important social space for the construction of social relations bridging different social...... groups, the sociology of work needs to develop a better understanding of the way in which linguistic diversity influences the formation of social capital, i.e. resources such as the trust and reciprocity inherent in social relations in such workplaces. Drawing on theories about intergroup contact...

  7. Countermeasures and barriers

    Energy Technology Data Exchange (ETDEWEB)

    Petersen, Johannes [Oersted - DTU, Automation, Kgs. Lyngby (Denmark)


    In 1973 Haddon proposed ten strategies for reducing and avoiding damages based on a model of potential harmful energy transfer (Haddon, 1973). The strategies apply to a large variety of unwanted phenomena. Haddon's pioneering work on countermeasures has had a major influence on later thinking about safety. Considering its impact it is remarkable that the literature offers almost no discussions related to the theoretical foundations of Haddon's countermeasure strategies. The present report addresses a number of theoretical issues related to Haddon's countermeasure strategies, which are: 1) A reformulation and formalization of Haddon's countermeasure strategies. 2) An identification and description of some of the problems associated with the term 'barrier'. 3) Suggestions for a more precise terminology based on the causal structure of countermeasures. 4) Extending the scope of countermeasures to include sign-based countermeasures. (au)

  8. Oceanic barriers promote language diversification in the Japanese Islands. (United States)

    Lee, S; Hasegawa, T


    Good barriers make good languages. Scholars have long speculated that geographical barriers impede linguistic contact between speech communities and promote language diversification in a manner similar to the process of allopatric speciation. This hypothesis, however, has seldom been tested systematically and quantitatively. Here, we adopt methods from evolutionary biology and attempt to quantify the influence of oceanic barriers on the degree of lexical diversity in the Japanese Islands. Measuring the degree of beta diversity from basic vocabularies, we find that geographical proximity and, more importantly, isolation by surrounding ocean, independently explains a significant proportion of lexical variation across Japonic languages. Further analyses indicate that our results are neither a by-product of using a distance matrix derived from a Bayesian language phylogeny nor an epiphenomenon of accelerated evolutionary rates in languages spoken by small communities. Moreover, we find that the effect of oceanic barriers is reproducible with the Ainu languages, indicating that our analytic approach as well as the results can be generalized beyond Japonic language family. The findings we report here are the first quantitative evidence that physical barriers formed by ocean can influence language diversification and points to an intriguing common mechanism between linguistic and biological evolution.

  9. Capture reactions

    NARCIS (Netherlands)

    Endt, P.M.


    Capture reactions will be considered here from the viewpoint of the nuclear spectroscopist. Especially important to him are the capture of neutrons, protons, and alpha particles, which may proceed through narrow resonances, offering a well defined initial state for the subsequent deexcitation proces

  10. Interpretation and application of reaction class transition state theory for accurate calculation of thermokinetic parameters using isodesmic reaction method. (United States)

    Wang, Bi-Yao; Li, Ze-Rong; Tan, Ning-Xin; Yao, Qian; Li, Xiang-Yuan


    We present a further interpretation of reaction class transition state theory (RC-TST) proposed by Truong et al. for the accurate calculation of rate coefficients for reactions in a class. It is found that the RC-TST can be interpreted through the isodesmic reaction method, which is usually used to calculate reaction enthalpy or enthalpy of formation for a species, and the theory can also be used for the calculation of the reaction barriers and reaction enthalpies for reactions in a class. A correction scheme based on this theory is proposed for the calculation of the reaction barriers and reaction enthalpies for reactions in a class. To validate the scheme, 16 combinations of various ab initio levels with various basis sets are used as the approximate methods and CCSD(T)/CBS method is used as the benchmarking method in this study to calculate the reaction energies and energy barriers for a representative set of five reactions from the reaction class: R(c)CH(R(b))CR(a)CH2 + OH(•) → R(c)C(•)(R(b))CR(a)CH2 + H2O (R(a), R(b), and R(c) in the reaction formula represent the alkyl or hydrogen). Then the results of the approximate methods are corrected by the theory. The maximum values of the average deviations of the energy barrier and the reaction enthalpy are 99.97 kJ/mol and 70.35 kJ/mol, respectively, before correction and are reduced to 4.02 kJ/mol and 8.19 kJ/mol, respectively, after correction, indicating that after correction the results are not sensitive to the level of the ab initio method and the size of the basis set, as they are in the case before correction. Therefore, reaction energies and energy barriers for reactions in a class can be calculated accurately at a relatively low level of ab initio method using our scheme. It is also shown that the rate coefficients for the five representative reactions calculated at the BHandHLYP/6-31G(d,p) level of theory via our scheme are very close to the values calculated at CCSD(T)/CBS level. Finally, reaction

  11. [Biological weapons]. (United States)

    Kerwat, K; Becker, S; Wulf, H; Densow, D


    Biological weapons are weapons of mass destruction that use pathogens (bacteria, viruses) or the toxins produced by them to target living organisms or to contaminate non-living substances. In the past, biological warfare has been repeatedly used. Anthrax, plague and smallpox are regarded as the most dangerous biological weapons by various institutions. Nowadays it seems quite unlikely that biological warfare will be employed in any military campaigns. However, the possibility remains that biological weapons may be used in acts of bioterrorism. In addition all diseases caused by biological weapons may also occur naturally or as a result of a laboratory accident. Risk assessment with regard to biological danger often proves to be difficult. In this context, an early identification of a potentially dangerous situation through experts is essential to limit the degree of damage.

  12. Barriers to Women in Science (United States)

    Butler, Rosemary


    The Presiding Officer of the National Assembly for Wales, Rosemary Butler AM, has put the issue of barriers to women in public life at the top of the political agenda in Wales. She has held sessions with women across Wales to find out what those barriers are and how they can be tackled. On International Women's Day in February, she invited…

  13. Spanning trees crossing few barriers

    NARCIS (Netherlands)

    Asano, T.; Berg, M. de; Cheong, O.; Guibas, L.J.; Snoeyink, J.; Tamaki, H.


    We consider the problem of finding low-cost spanning trees for sets of n points in the plane, where the cost of a spanning tree is defined as the total number of intersections of tree edges with a given set of m barriers. We obtain the following results: (i) if the barriers are possibly intersecting


    Directory of Open Access Journals (Sweden)

    Vladislav M. Sannikov


    Full Text Available General barriers of organization of different types of strategic alliances have beenconsidered in the article. There are several recommendations for overcoming themin cases of international alliances, and in case of work in one state. The article also identified goals and tasks of single coordination center of alliance to overcome organization barriers.

  15. Informal export barriers and poverty


    Porto, Guido G.


    The author investigates the poverty impacts of informal export barriers like transport costs, cumbersome customs practices, costly regulations, and bribes. He models these informal barriers as export taxes that distort the efficient allocation of resources. In low-income agricultural economies, this distortion lowers wages and household agricultural income, thereby leading to higher pover...

  16. Study of fusion-fission dynamics in 19F+238U reaction

    Directory of Open Access Journals (Sweden)

    Dubey R.


    Full Text Available Mass angle distribution measurements for 19F+238U reaction were carried out around the sub barrier energies. Mass angle correlation has not been observed at above and below the fusion barrier in present reaction. This infer the minimal presence of non compound like events at these bombarding energies range.

  17. Photooxidative reactions of psoralens

    Energy Technology Data Exchange (ETDEWEB)

    Potapenko, A.Ya.; Sukhorukov, V.L. (Vtoroj Moskovskij Gosudarstvennyj Meditsinskij Inst. (USSR))


    The mechanism and biological significance of photooxidative reactions of psoralens are reviewed. Skin-photosensitizing activities of bifunctional and monofunctional psoralens are compared. Antioxidants tocopherols and butilated hydroxytoluene inhibit photochemical reactions of psoralens responsible for induction of erythema. The same antioxidants do not inhibit PUVA-therapy of psriasis. Though psoralens can generate singlet oxygen under UVA-irradiation (315 - 400 nm), nevertheless singlet oxygen does not play a significant role in 8-methoxypsoralen (8-MOP) sensitized photooxidation of tocopherol or dihydroxyphenylalanine (DOPA). SH-compounds enhance the rate of 8-MOP sensitized photooxidation of DOPA by a factor of four, simultaneously the rate of oxidation of SH-groups is enhanced many fold in the presence of DOPA. Under UVA-irradiation in organic solvents psoralens are photooxidized. Dimeric photooxidized psoralens are easily destructed in water medium, their destruction induce oxidation of unsaturated lipids and DOPA.

  18. Epistemological barriers to radical behaviorism. (United States)

    O'Donohue, W T; Callaghan, G M; Ruckstuhl, L E


    The historian and philosopher of science Gaston Bachelard proposed the concept of epistemological barriers to describe the intellectual challenges encountered by scientists in their work. In order to embrace novel ways of approaching a problem in science, scientists must overcome barriers or obstacles posed by their prior views. For example, Einsteinian physics presents scientists with claims that space is curved and that time and space are on the same continuum. We utilize Bachelard's concept of epistemological barriers to describe the differences between the intellectual journeys students pursuing advanced studies face when attempting to accept cognitive psychology or radical behaviorism. We contend that the folk psychological beliefs that students typically hold when entering these studies pose less challenge to cognitive psychology than to radical behaviorism. We also suggest that these barriers may also partly be involved in the problematic exegesis that has plagued radical behaviorism. In close, we offer some suggestions for dealing with these epistemological barriers.

  19. Epistemological barriers to radical behaviorism (United States)

    O'Donohue, William T.; Callaghan, Glenn M.; Ruckstuhl, L. E.


    The historian and philosopher of science Gaston Bachelard proposed the concept of epistemological barriers to describe the intellectual challenges encountered by scientists in their work. In order to embrace novel ways of approaching a problem in science, scientists must overcome barriers or obstacles posed by their prior views. For example, Einsteinian physics presents scientists with claims that space is curved and that time and space are on the same continuum. We utilize Bachelard's concept of epistemological barriers to describe the differences between the intellectual journeys students pursuing advanced studies face when attempting to accept cognitive psychology or radical behaviorism. We contend that the folk psychological beliefs that students typically hold when entering these studies pose less challenge to cognitive psychology than to radical behaviorism. We also suggest that these barriers may also partly be involved in the problematic exegesis that has plagued radical behaviorism. In close, we offer some suggestions for dealing with these epistemological barriers. PMID:22478314

  20. Long term performance of the Waterloo denitrification barrier

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, W.D.; Cherry, J.A. [Univ. of Waterloo, Ontario (Canada)


    Beginning in 1991 a series of laboratory tests and small scale field trials were initiated to test the performance of an innovative permeable reactive barrier for treatment of nitrate from septic systems. The barrier promotes denitrification by providing an energy source in the form of solid organic carbon mixed into the porous media material. Advantages of the system for nitrate treatment are that the reaction is passive and in situ and it is possible to incorporate sufficient carbon mass in conveniently sized barriers to potentially provide treatment for long periods (decades) without the necessity for maintenance. However, longevity can only be demonstrated by careful long term monitoring of field installations. This paper documents four years of operating history at three small scale field trials; two where the denitrification barrier is installed as a horizontal layer positioned in the unsaturated zone below conventional septic system infiltration beds and one where the barrier is installed as a vertical wall intercepting a septic system plume at a downgradient location. The barriers have successfully attenuated 50-100% of NO{sup -}{sub 3}-N levels of up to 170 mg/L and treatment has remained consistent over the four year period in each case, thus considerable longevity is indicated. Other field trials have demonstrated this technology to be equally effective in treating nitrogen contamination from other sources such as landfill leachate and farm field runoff.

  1. Chemical Reactions at Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Michael Henderson and Nancy Ryan Gray


    Chemical reactions at surfaces underlie some of the most important processes of today, including catalysis, energy conversion, microelectronics, human health and the environment. Understanding surface chemical reactions at a fundamental level is at the core of the field of surface science. The Gordon Research Conference on Chemical Reactions at Surfaces is one of the premiere meetings in the field. The program this year will cover a broad range of topics, including heterogeneous catalysis and surface chemistry, surfaces in environmental chemistry and energy conversion, reactions at the liquid-solid and liquid-gas interface, electronic materials growth and surface modification, biological interfaces, and electrons and photons at surfaces. An exciting program is planned, with contributions from outstanding speakers and discussion leaders from the international scientific community. The conference provides a dynamic environment with ample time for discussion and interaction. Attendees are encouraged to present posters; the poster sessions are historically well attended and stimulate additional discussions. The conference provides an excellent opportunity for junior researchers (e.g. graduate students or postdocs) to present their work and interact with established leaders in the field.

  2. Theoretical Study on the Reaction of Thymine with Iodomehane in the Water Phase

    Institute of Scientific and Technical Information of China (English)

    YU Shi-Wen; CHEN Guang; XIE Xiao-Guang; LIN Xue-Fei; YANG Si-Ya


    The reaction mechanisms of carcinogenic methylating agent iodomethane (MeI) with keto and enol tautomers of thymine (K- and E-thymine) were studied by using the B3LYP/6-311+G (d, p) method in water phase. The solvent effects were examined using the polarizable continuum model (PCM). Specifically, PCM single-point calculations at the same level of theory were performed in acetone and CCl4 that represent a range in nonpolarity. The calculated results show that the reaction of K-thymine with MeI is a two-step mechanism, whereas that of E-thymine is a one-step mechanism. Our calculations reveal that K-thymine is appreciably more stable than the enol form in the water phase or in the two solvents. The K- and E-form reaction barriers are 135.6 and 222.1 kJ/mol, respectively in water phase. These findings indicate that the reactions mentioned above could not occur efficiently in biological media in the absence of catalyst. Our conclusions are in agreement with the previous studies on the reactions of guanine with methyl chloride and methyl bromide.

  3. Modelling with uncertainties: The role of the fission barrier

    Directory of Open Access Journals (Sweden)

    Lü Hongliang


    Full Text Available Fission is the dominant decay channel of super-heavy elements formed in heavy ions collisions. The probability of synthesizing heavy or super-heavy nuclei in fusion-evaporation reactions is then very sensitive to the height of their fission barriers. This contribution will firstly address the influence of theoretical uncertainty on excitation functions. Our second aim is to investigate the inverse problem, i.e., what information about the fission barriers can be extracted from excitation functions? For this purpose, Bayesian methods have been used with a simplified toy model.

  4. Classification of Recombinant Biologics in the EU

    DEFF Research Database (Denmark)

    Klein, Kevin; De Bruin, Marie L; Broekmans, Andre W;


    BACKGROUND AND OBJECTIVE: Biological medicinal products (biologics) are subject to specific pharmacovigilance requirements to ensure that biologics are identifiable by brand name and batch number in adverse drug reaction (ADR) reports. Since Member States collect ADR data at the national level be...

  5. Development of engineered barrier

    Energy Technology Data Exchange (ETDEWEB)

    Chun, Kwan Sik; Cho, Won Jin; Lee, Jae Owan; Kim, Seung Soo; Kang, Mu Ja


    Engineered barrier development was carried out into the three research fields : waste form, disposal container, and buffer. The waste form field dealt with long-term leaching tests with borosilicate waste glasses surrounded by compacted bentonite. The leach rate decreased with increasing time, and was higher for the waste specimen rich in U and Na. In the container field, preliminary concepts of disposal containers were recommended by conducting structural analysis, thermal analysis, and shielding analysis, and major properties of stainless steel, copper, and titanium as a container material were surveyed. The sensitization degrees of SUS 316 and316L were lower than those of SUS 304 and 304L, respectively. The crevice corrosion of sensitized stainless steel was sensitive to the content of salt. Researches into the buffer included establishment of its performance criteria followed by investigating major properties of buffer using potential material in Korea. Experiments were made for measuring hydraulic conductivities, swelling properties, mechanical properties, thermal conductivities, pore-water chemistry properties, and adsorption properties was also investigated. (author)

  6. Thermal fission rates with temperature dependent fission barriers (United States)

    Zhu, Yi; Pei, J. C.


    Background: The fission processes of thermal excited nuclei are conventionally studied by statistical models which rely on inputs of phenomenological level densities and potential barriers. Therefore the microscopic descriptions of spontaneous fission and induced fission are very desirable for a unified understanding of various fission processes. Purpose: We propose to study the fission rates, at both low and high temperatures, with microscopically calculated temperature-dependent fission barriers and collective mass parameters. Methods: The fission barriers are calculated by the finite-temperature Skyrme-Hartree-Fock+BCS method. The mass parameters are calculated by the temperature-dependent cranking approximation. The thermal fission rates can be obtained by the imaginary free energy approach at all temperatures, in which fission barriers are naturally temperature dependent. The fission at low temperatures can be described mainly as a barrier-tunneling process. While the fission at high temperatures has to incorporate the reflection above barriers. Results: Our results of spontaneous fission rates reasonably agree with other studies and experiments. The temperature dependencies of fission barrier heights and curvatures have been discussed. The temperature dependent behaviors of mass parameters have also been discussed. The thermal fission rates from low to high temperatures with a smooth connection have been given by different approaches. Conclusions: Since the temperature dependencies of fission barrier heights and curvatures, and the mass parameters can vary rapidly for different nuclei, the microscopic descriptions of thermal fission rates are very valuable. Our studies without free parameters provide a consistent picture to study various fissions such as that in fast-neutron reactors, astrophysical environments, and fusion reactions for superheavy nuclei.

  7. Novel hybrid polymeric materials for barrier coatings (United States)

    Pavlacky, Erin Christine

    Polymer-clay nanocomposites, described as the inclusion of nanometer-sized layered silicates into polymeric materials, have been widely researched due to significant enhancements in material properties with the incorporation of small levels of filler (1--5 wt.%) compared to conventional micro- and macro-composites (20--30 wt.%). One of the most promising applications for polymer-clay nanocomposites is in the field of barrier coatings. The development of UV-curable polymer-clay nanocomposite barrier coatings was explored by employing a novel in situ preparation technique. Unsaturated polyesters were synthesized in the presence of organomodified clays by in situ intercalative polymerization to create highly dispersed clays in a precursor resin. The resulting clay-containing polyesters were crosslinked via UV-irradiation using donor-acceptor chemistry to create polymer-clay nanocomposites which exhibited significantly enhanced barrier properties compared to alternative clay dispersion techniques. The impact of the quaternary alkylammonium organic modifiers, used to increase compatibility between the inorganic clay and organic polymer, was studied to explore influence of the organic modifier structure on the nanocomposite material properties. By incorporating just the organic modifiers, no layered silicates, into the polyester resins, reductions in film mechanical and thermal properties were observed, a strong indicator of film plasticization. An alternative in situ preparation method was explored to further increase the dispersion of organomodified clay within the precursor polyester resins. In stark contrast to traditional in situ polymerization methods, a novel "reverse" in situ preparation method was developed, where unmodified montmorillonite clay was added during polyesterification to a reaction mixture containing the alkylammonium organic modifier. The resulting nanocomposite films exhibited reduced water vapor permeability and increased mechanical properties

  8. Reaction Coordinates and Mechanistic Hypothesis Tests. (United States)

    Peters, Baron


    Reaction coordinates are integral to several classic rate theories that can (a) predict kinetic trends across conditions and homologous reactions, (b) extract activation parameters with a clear physical interpretation from experimental rates, and (c) enable efficient calculations of free energy barriers and rates. New trajectory-based rare events methods can provide rates directly from dynamical trajectories without a reaction coordinate. Trajectory-based frameworks can also generate ideal (but abstract) reaction coordinates such as committors and eigenfunctions of the master equation. However, rates and mechanistic insights obtained from trajectory-based methods and abstract coordinates are not readily generalized across simulation conditions or reaction families. We discuss methods for identifying physically meaningful reaction coordinates, including committor analysis, variational transition state theory, Kramers-Langer-Berezhkovskii-Szabo theory, and statistical inference methods that can use path sampling data to screen, mix, and optimize thousands of trial coordinates. Special focus is given to likelihood maximization and inertial likelihood maximization approaches.

  9. Reaction Coordinates and Mechanistic Hypothesis Tests (United States)

    Peters, Baron


    Reaction coordinates are integral to several classic rate theories that can (a) predict kinetic trends across conditions and homologous reactions, (b) extract activation parameters with a clear physical interpretation from experimental rates, and (c) enable efficient calculations of free energy barriers and rates. New trajectory-based rare events methods can provide rates directly from dynamical trajectories without a reaction coordinate. Trajectory-based frameworks can also generate ideal (but abstract) reaction coordinates such as committors and eigenfunctions of the master equation. However, rates and mechanistic insights obtained from trajectory-based methods and abstract coordinates are not readily generalized across simulation conditions or reaction families. We discuss methods for identifying physically meaningful reaction coordinates, including committor analysis, variational transition state theory, Kramers-Langer-Berezhkovskii-Szabo theory, and statistical inference methods that can use path sampling data to screen, mix, and optimize thousands of trial coordinates. Special focus is given to likelihood maximization and inertial likelihood maximization approaches.

  10. Subsurface Barrier Formation as a CO2 Leakage Mitigation Technology (United States)

    Castaneda Herrera, C. A.; Stevens, G.; Haese, R. R.


    Long-term CO2 containment in a geological storage reservoir is a key criterion for successfully implementing carbon capture and storage (CCS), however, CO2 leakage through different pathways cannot be completely ruled out in some instances. In this study we investigate the conditions for reactive barrier formation as a technology to mitigate and remediate CO2 leakage. We propose to inject a liquid reagent consistent of an alkaline sodium-silicate solution on top of the storage caprock, which will lead to silica mineral precipitation when in contact with an acidic, CO2-enriched fluid. This reaction will create a barrier that seals the leakage by reducing the permeability. Preliminary modelling has shown that the density, viscosity and alkalinity of the reagent fluid are critical for a successful seal formation, whereas differences in formation water composition and in the rock mineral composition are less important. In order to study the reaction through experiments, different reagent solutions were prepared and characterised in terms of silica concentration, density, viscosity and buffer capacity. In a static, diffusion-controlled batch experiment we observed silica mineral precipitation in the outer layer of the piece of rock inhibiting further mixing of the two fluids and slowing down the initial reaction rate. Core-flood experiments will be carried out to simulate barrier formation under fluid flow conditions. Here, the sealing efficiency of the reaction will be continuously measured in terms of a change in permeability.

  11. Classical simulations of heavy-ion fusion reactions and weakly-bound projectile breakup reactions

    Indian Academy of Sciences (India)

    S S Godre


    Heavy-ion collision simulations in various classical models are discussed. Heavy-ion reactions with spherical and deformed nuclei are simulated in a classical rigid-body dynamics (CRBD) model which takes into account the reorientation of the deformed projectile. It is found that the barrier parameters depend not only on the initial orientations of the deformed nucleus, but also on the collision energy and the moment of inertia of the deformed nucleus. Maximum reorientation effect occurs at near- and below-barrier energies for light deformed nuclei. Calculated fusion crosssections for 24Mg + 208Pb reaction are compared with a static-barrier-penetration model (SBPM) calculation to see the effect of reorientation. Heavy-ion reactions are also simulated in a 3-stage classical molecular dynamics (3S-CMD) model in which the rigid-body constraints are relaxed when the two nuclei are close to the barrier thus, taking into account all the rotational and vibrational degrees of freedom in the same calculation. This model is extended to simulate heavy-ion reactions such as 6Li + 209Bi involving the weakly-bound projectile considered as a weakly-bound cluster of deuteron and 4He nuclei, thus, simulating a 3-body system in 3S-CMD model. All the essential features of breakup reactions, such as complete fusion, incomplete fusion, no-capture breakup and scattering are demonstrated.

  12. Mapping from quasi-elastic scattering to fusion reactions

    CERN Document Server

    Hagino, K


    The fusion barrier distribution has provided a nice representation for the channel coupling effects on heavy-ion fusion reactions at energies around the Coulomb barrier. Here we discuss how one can extract the same representation using the so called sum-of-differences (SOD) method with quasi-elastic scattering cross sections. In contrast to the conventional quasi-elastic barrier distribution, the SOD barrier distribution has an advantage in that it can be applied both to non-symmetric and symmetric systems. It is also the case that the correspondence to the fusion barrier distribution is much better than the quasi-elastic barrier distribution. We demonstrate its usefulness by studying $^{16}$O+$^{144}$Sm, $^{58}$Ni+$^{58}$Ni, and $^{12}$C+$^{12}$C systems.

  13. Penetration through the Skin Barrier

    DEFF Research Database (Denmark)

    Nielsen, Jesper Bo; Benfeldt, Eva; Holmgaard, Rikke


    The skin is a strong and flexible organ with barrier properties essential for maintaining homeostasis and thereby human life. Characterizing this barrier is the ability to prevent some chemicals from crossing the barrier while allowing others, including medicinal products, to pass at varying rates......-through diffusion cells) as well as in vivo methods (microdialysis and microperfusion). Then follows a discussion with examples of how different characteristics of the skin (age, site and integrity) and of the penetrants (size, solubility, ionization, logPow and vehicles) affect the kinetics of percutaneous...


    Directory of Open Access Journals (Sweden)

    Carmen A. VRÂNCEANU


    Full Text Available Nowadays the global market allows each individual to work in foreign countries. This fact is a great opportunity for business development, but also puts into light the problem of cultural barriers. Ineffective cross-cultural communication and collaboration can harm employees, customers, and other stakeholders. A company with employees from different cultures must acknowledge and understand these barriers in order to overcome them and to obtain the desired performance. The present study aims to expose the cultural barriers encountered by foreigners in a multinational company from Romania.

  15. Reactive Membrane Barriers for Containment of Subsurface Contamination

    Energy Technology Data Exchange (ETDEWEB)

    William A. Arnold; Edward L. Cussler


    The overall goal of this project was to develop reactive membrane barriers--a new and flexible technique to contain and stabilize subsurface contaminants. Polymer membranes will leak once a contaminant is able to diffuse through the membrane. By incorporating a reactive material in the polymer, however, the contaminant is degraded or immobilized within the membrane. These processes increase the time for contaminants to breakthrough the barrier (i.e. the lag time) and can dramatically extend barrier lifetimes. In this work, reactive barrier membranes containing zero-valent iron (Fe{sup 0}) or crystalline silicotitanate (CST) were developed to prevent the migration of chlorinated solvents and cesium-137, respectively. These studies were complemented by the development of models quantifying the leakage/kill time of reactive membranes and describing the behavior of products produced via the reactions within the membranes. First, poly(vinyl alcohol) (PVA) membranes containing Fe{sup 0} and CST were prepared and tested. Although PVA is not useful in practical applications, it allows experiments to be performed rapidly and the results to be compared to theory. For copper ions (Cu{sup 2+}) and carbon tetrachloride, the barrier was effective, increasing the time to breakthrough over 300 times. Even better performance was expected, and the percentage of the iron used in the reaction with the contaminants was determined. For cesium, the CST laden membranes increased lag times more than 30 times, and performed better than theoretical predictions. A modified theory was developed for ion exchangers in reactive membranes to explain this result. With the PVA membranes, the effect of a groundwater matrix on barrier performance was tested. Using Hanford groundwater, the performance of Fe{sup 0} barriers decreased compared to solutions containing a pH buffer and high levels of chloride (both of which promote iron reactivity). For the CST bearing membrane, performance improved by a

  16. Is synthetic biology mechanical biology? (United States)

    Holm, Sune


    A widespread and influential characterization of synthetic biology emphasizes that synthetic biology is the application of engineering principles to living systems. Furthermore, there is a strong tendency to express the engineering approach to organisms in terms of what seems to be an ontological claim: organisms are machines. In the paper I investigate the ontological and heuristic significance of the machine analogy in synthetic biology. I argue that the use of the machine analogy and the aim of producing rationally designed organisms does not necessarily imply a commitment to mechanical biology. The ideal of applying engineering principles to biology is best understood as expressing recognition of the machine-unlikeness of natural organisms and the limits of human cognition. The paper suggests an interpretation of the identification of organisms with machines in synthetic biology according to which it expresses a strategy for representing, understanding, and constructing living systems that are more machine-like than natural organisms.

  17. Nitrogen inversion barriers affect the N-oxidation of tertiary alkylamines by cytochromes P450

    DEFF Research Database (Denmark)

    Rydberg, Patrik; Jørgensen, Martin S.; Jacobsen, T.A.;


    Calculations: Cytochrome P450 enzymes facilitate a number of chemically different reactions. For example, amines can be either N-dealkylated or N-oxidized, but it is complex to rationalize which of these competing reactions occurs. It is shown that the barrier for inversion of the alkylamine nitr...

  18. The Flux-Flux Correlation Function for Anharmonic Barriers

    CERN Document Server

    Goussev, Arseni; Waalkens, Holger; Wiggins, Stephen


    The flux-flux correlation function formalism is a standard and widely used approach for the computation of reaction rates. In this paper we introduce a method to compute the classical and quantum flux-flux correlation functions for anharmonic barriers essentially analytically through the use of the classical and quantum normal forms. In the quantum case we show that the quantum normal form reduces the computation of the flux-flux correlation function to that of an effective one dimensional anharmonic barrier. The example of the computation of the quantum flux-flux correlation function for a fourth order anharmonic barrier is worked out in detail, and we present an analytical expression for the quantum mechanical microcanonical flux-flux correlation function. We then give a discussion of the short-time and harmonic limits.

  19. Potential and barriers for biogas production in Denmark at widely expanded organic farming with focus on the soil carbon content; Potentiale og barrierer for biogasproduktion i Danmark ved omfattende oekologisk jordbrug med fokus paa dyrkningsjordens kulstofforhold

    Energy Technology Data Exchange (ETDEWEB)

    Buch Salomonsen, K.


    The Ph.D. thesis describes the influence from continued expansion of organic farming systems to the potential for energy production from biogas in Denmark. The project analyses the consequence from three categories of barriers: 1) Practical barriers, 2) The attitude of organic farmers, and 3) Agricultural biological problems. Economic and political barriers are not examined. When the barriers can be quantified, they are included in the calculation of the maximum biogas potential. When not, the implications of barriers are expressed qualitatively. It has been a particular goal to provide new information on whether agricultural biological problems are a barrier to biogas production in organic farming systems. One important question in this connection is whether biogas production has a negative influence on the soil carbon content compared to composting. This question is investigated by an experiment. The project is based on technical and natural science disciplines, with an interdisciplinary basis ranging over energy planning, agricultural science, microbiology, and crop, and animal operation. (au)

  20. Computational biology

    DEFF Research Database (Denmark)

    Hartmann, Lars Røeboe; Jones, Neil; Simonsen, Jakob Grue


    Computation via biological devices has been the subject of close scrutiny since von Neumann’s early work some 60 years ago. In spite of the many relevant works in this field, the notion of programming biological devices seems to be, at best, ill-defined. While many devices are claimed or proved t...

  1. Low Conductivity Thermal Barrier Coatings (United States)

    Zhu, Dong-Ming


    Thermal barrier coatings will be more aggressively designed to protect gas turbine engine hot-section components in order to meet future engine higher fuel efficiency and lower emission goals. In this presentation, thermal barrier coating development considerations and requirements will be discussed. An experimental approach is established to monitor in real time the thermal conductivity of the coating systems subjected to high-heat-flux, steady-state and cyclic temperature gradients. Advanced low conductivity thermal barrier coatings have also been developed using a multi-component defect clustering approach, and shown to have improved thermal stability. The durability and erosion resistance of low conductivity thermal barrier coatings have been improved utilizing advanced coating architecture design, composition optimization, in conjunction with more sophisticated modeling and design tools.

  2. Coastal Structures and Barriers 2012 (United States)

    California Department of Resources — This dataset is a compilation of the UCSC Sand Retention Structures, MC Barriers, and USACE Coastal Structures. UCSC Sand Retention Structures originate from a...

  3. Guided tissue regeneration. Absorbable barriers. (United States)

    Wang, H L; MacNeil, R L


    Over the past 15 years, techniques aimed at regeneration of lost periodontal tissue have become widely used and accepted in clinical practice. Among these techniques are those which use the principles of guided tissue regeneration (GTR), wherein barriers (i.e., membranes) are used to control cell and tissue repopulation of the periodontal wound. A variety of non-absorbable and absorbable barriers have been developed and used for this purpose, with a trend in recent years toward increased use of absorbable GTR materials. This article describes the evolution of absorbable barrier materials and overview materials available for clinical use today. In addition, advantages and disadvantages of these materials are discussed, as well as possible new developments in barrier-based GTR therapy.

  4. Nonlocal reflection by photonic barriers


    Vetter, R. -M.; A. Haibel; Nimtz, G.


    The time behaviour of microwaves undergoing partial reflection by photonic barriers was measured in the time and in the frequency domain. It was observed that unlike the duration of partial reflection by dielectric layers, the measured reflection duration of barriers is independent of their length. The experimental results point to a nonlocal behaviour of evanescent modes at least over a distance of some ten wavelengths. Evanescent modes correspond to photonic tunnelling in quantum mechanics.

  5. Schooling Inequality and Language Barriers


    Parker, Susan W.; Rubalcava, Luis; Teruel, Graciela


    This article estimates the impact of language barriers on school achievement and the potential ameliorating role of bilingual education. Using large household data sets from poor rural communities in Mexico, we find that parental language (failure to speak Spanish) represents an important barrier to the schooling of indigenous children. We provide an empirical test suggesting that this largely reflects parental human capital related to culture/language, rather than unobserved wealth effects. ...

  6. Application of azides in chemoselective amidation reactions

    NARCIS (Netherlands)

    Merkx, N.S.M.


    Chemical methods that enable the synthesis and the site-selective modification of biomolecules offer great possibilities for studying their biological function and have found widespread use in chemical biology. Most often these methods employ chemoselective ligation reactions which feature mutually

  7. Economic alternatives for containment barriers

    Energy Technology Data Exchange (ETDEWEB)

    Nicholson, P.J.; Jasperse, B.H.; Fisher, M.J. [Geo-Con, Inc., Monroeville, PA (United States)


    Fixation, barriers, and containment of existing landfills and other disposal areas are often performed by insitu auger type soil mixing and jet grouting. Cement or other chemical reagents are mixed with soil to form both vertical and horizontal barriers. Immobilization of contaminants can be economically achieved by mixing soil and the contaminants with reagents that solidify or stabilize the contaminated area. Developed in Japan, and relatively new to the United States, the first large scale application was for a vertical barrier at the Jackson Lake Dam project in 1986. This technology has grown in both the civil and environmental field since. The paper describes current United States practice for Deep Soil Mixing (over 12 meters in depth), and Shallow Soil Mixing for vertical barriers and stabilization/solidification, and Jet Grouting for horizontal and vertical barriers. Creating very low permeability barriers at depth with minimal surface return often makes these techniques economical when compared to slurry trenches. The paper will discuss equipment, materials, soil and strength parameters, and quality control.

  8. Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzyme dynamics (United States)

    Lin, Ping; Yang, Weitao; Pedersen, Lars C.; Negishi, Masa; Pedersen, Lee G.

    The enzymatic transfer of a sulfuryl group from the ubiquitous biological source of sulfate 3?-phosphoadenosine 5?-phosphosulfate (PAPS) to estrogen is investigated by the pseudo-bond quantum mechanical/molecular mechanical method (QM/MM) method. Calculations of the reaction path are performed starting with models based on two crystal structures, which differ in information about the cofactor and substrates. In addition, a subsequent relaxation of the enzyme was performed with the found transition state frozen, followed by redetermination of the path. An activation barrier of 22 kcal/mol is estimated. The reaction mechanism features a proton transfer from the estrogen to a catalytic histidine followed by the rate determining SO3 transfer. The mechanism found is largely dissociative.

  9. Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer. (United States)

    Mendieta-Moreno, Jesús I; Trabada, Daniel G; Mendieta, Jesús; Lewis, James P; Gómez-Puertas, Paulino; Ortega, José


    The absorption of ultraviolet radiation by DNA may result in harmful genetic lesions that affect DNA replication and transcription, ultimately causing mutations, cancer, and/or cell death. We analyze the most abundant photochemical reaction in DNA, the cyclobutane thymine dimer, using hybrid quantum mechanics/molecular mechanics (QM/MM) techniques and QM/MM nonadiabatic molecular dynamics. We find that, due to its double helix structure, DNA presents a free energy barrier between nonreactive and reactive conformations leading to the photolesion. Moreover, our nonadiabatic simulations show that most of the photoexcited reactive conformations return to standard B-DNA conformations after an ultrafast nonradiative decay to the ground state. This work highlights the importance of dynamical effects (free energy, excited-state dynamics) for the study of photochemical reactions in biological systems.

  10. A Prospective Screening of HLA-B*57.01 Allelic Variant for Preventing the Hypersensivity Reaction to Abacavir: Experience from the Laboratory of Molecular Biology of the Infectious Diseases Division at the University Hospital of Salerno. (United States)

    Senatore, C; Charlier, B; Truono, A; Punzi, R; D'Aniello, F; Boffa, N; Izzo, V; Conti, V; Russomanno, G; Manzo, V; Filippelli, A; Mazzeo, M


    Abacavir is a nucleoside reverse transcriptase inhibitor largely used as part of the antiretroviral therapy in Human Immunodeficiency Virus (HIV)-infected patients. Some individuals (2-9%) who start an abacavir treatment show an immunologic reaction indicated as hypersensitivity reaction syndrome (HSR) that is often responsible for therapy discontinuation and could represent a life-threatening event. Some studies demonstrated a correlation between this adverse reaction and the class I of the major histocompatibility complex (MHC) allele, HLA-B*57.01, in several populations, including Caucasians. Nowadays, International HIV treatment guidelines recommend the HLA-B*57.01 genotyping before abacavir administration to reduce the incidence of HSR. Both male and female HIV-infected patients were enrolled at the Infectious Diseases Division at the University Hospital of Salerno, and admitted to a prospective HLAB*57.01 screening. Genetic analysis was carried out through two sequential Real-Time PCR reactions in which Sybr-Green was used. Out of 248 patients, 215 were Italians from Southern Italy and 33 were coming from several non-EU members countries. All were genotyped: 6 Italians (2.8%) and 1 of the non-EU group (3%) were identified as HLAB*57.01 carriers. In this paper we present our experience in the field of abacavir pharmacogenetic and confirm the importance of Real Time PCR as a valid and cost-effective HLA-B*57.01 typing methodology.

  11. Biological Oceanography (United States)

    Dyhrman, Sonya


    The ocean is arguably the largest habitat on the planet, and it houses an astounding array of life, from microbes to whales. As a testament to this diversity and its importance, the discipline of biological oceanography spans studies of all levels of biological organization, from that of single genes, to organisms, to their population dynamics. Biological oceanography also includes studies on how organisms interact with, and contribute to, essential global processes. Students of biological oceanography are often as comfortable looking at satellite images as they are electron micrographs. This diversity of perspective begins the textbook Biological Oceanography, with cover graphics including a Coastal Zone Color Scanner image representing chlorophyll concentration, an electron micrograph of a dinoflagellate, and a photograph of a copepod. These images instantly capture the reader's attention and illustrate some of the different scales on which budding oceanographers are required to think. Having taught a core graduate course in biological oceanography for many years, Charlie Miller has used his lecture notes as the genesis for this book. The text covers the subject of biological oceanography in a manner that is targeted to introductory graduate students, but it would also be appropriate for advanced undergraduates.

  12. Quantum Biology

    Directory of Open Access Journals (Sweden)

    Alessandro Sergi


    Full Text Available A critical assessment of the recent developmentsof molecular biology is presented.The thesis that they do not lead to a conceptualunderstanding of life and biological systems is defended.Maturana and Varela's concept of autopoiesis is briefly sketchedand its logical circularity avoided by postulatingthe existence of underlying living processes,entailing amplification from the microscopic to the macroscopic scale,with increasing complexity in the passage from one scale to the other.Following such a line of thought, the currently accepted model of condensed matter, which is based on electrostatics and short-ranged forces,is criticized. It is suggested that the correct interpretationof quantum dispersion forces (van der Waals, hydrogen bonding, and so onas quantum coherence effects hints at the necessity of includinglong-ranged forces (or mechanisms for them incondensed matter theories of biological processes.Some quantum effects in biology are reviewedand quantum mechanics is acknowledged as conceptually important to biology since withoutit most (if not all of the biological structuresand signalling processes would not even exist. Moreover, it is suggested that long-rangequantum coherent dynamics, including electron polarization,may be invoked to explain signal amplificationprocess in biological systems in general.

  13. Ecological traits influencing range expansion across large oceanic dispersal barriers: insights from tropical Atlantic reef fishes. (United States)

    Luiz, Osmar J; Madin, Joshua S; Robertson, D Ross; Rocha, Luiz A; Wirtz, Peter; Floeter, Sergio R


    How do biogeographically different provinces arise in response to oceanic barriers to dispersal? Here, we analyse how traits related to the pelagic dispersal and adult biology of 985 tropical reef fish species correlate with their establishing populations on both sides of two Atlantic marine barriers: the Mid-Atlantic Barrier (MAB) and the Amazon-Orinoco Plume (AOP). Generalized linear mixed-effects models indicate that predictors for successful barrier crossing are the ability to raft with flotsam for the deep-water MAB, non-reef habitat usage for the freshwater and sediment-rich AOP, and large adult-size and large latitudinal-range for both barriers. Variation in larval-development mode, often thought to be broadly related to larval-dispersal potential, is not a significant predictor in either case. Many more species of greater taxonomic diversity cross the AOP than the MAB. Rafters readily cross both barriers but represent a much smaller proportion of AOP crossers than MAB crossers. Successful establishment after crossing both barriers may be facilitated by broad environmental tolerance associated with large body size and wide latitudinal-range. These results highlight the need to look beyond larval-dispersal potential and assess adult-biology traits when assessing determinants of successful movements across marine barriers.

  14. Micro/nanofabricated environments for synthetic biology. (United States)

    Collier, C Patrick; Simpson, Michael L


    A better understanding of how confinement, crowding and reduced dimensionality modulate reactivity and reaction dynamics will aid in the rational and systematic discovery of functionality in complex biological systems. Artificial microfabricated and nanofabricated structures have helped elucidate the effects of nanoscale spatial confinement and segregation on biological behavior, particularly when integrated with microfluidics, through precise control in both space and time of diffusible signals and binding interactions. Examples of nanostructured interfaces for synthetic biology include the development of cell-like compartments for encapsulating biochemical reactions, nanostructured environments for fundamental studies of diffusion, molecular transport and biochemical reaction kinetics, and regulation of biomolecular interactions as functions of microfabricated and nanofabricated topological constraints.

  15. Foldit Biology (United States)


    Report 8/1/2013-7/31/2015 4. TITLE AND SUBTITLE Sa. CONTRACT NUMBER Foldit Biology NOOO 14-13-C-0221 Sb. GRANT NUMBER N/A Sc. PROGRAM ELEMENT...Include area code) Unclassified Unclassified Unclassified (206) 616-2660 Zoran Popović Foldit Biology (Task 1, 2, 3, 4) Final Report...Period Covered by the Report August 1, 2013 – July 31, 2015 Date of Report: July 31, 2015 Project Title: Foldit Biology Contract Number: N00014-13

  16. Information Complexity and Biology (United States)

    Bagnoli, Franco; Bignone, Franco A.; Cecconi, Fabio; Politi, Antonio

    Kolmogorov contributed directly to Biology in essentially three problems: the analysis of population dynamics (Lotka-Volterra equations), the reaction-diffusion formulation of gene spreading (FKPP equation), and some discussions about Mendel's laws. However, the widely recognized importance of his contribution arises from his work on algorithmic complexity. In fact, the limited direct intervention in Biology reflects the generally slow growth of interest of mathematicians towards biological issues. From the early work of Vito Volterra on species competition, to the slow growth of dynamical systems theory, contributions to the study of matter and the physiology of the nervous system, the first 50-60 years have witnessed important contributions, but as scattered pieces apparently uncorrelated, and in branches often far away from Biology. Up to the 40' it is hard to see the initial loose build up of a convergence, for those theories that will become mainstream research by the end of the century, and connected by the study of biological systems per-se.

  17. Why the complete fusion of weakly bond nuclei is enhanced at sub-barrier energies and suppressed above the barrier?

    Energy Technology Data Exchange (ETDEWEB)

    Lubian, J.; Gomes, P.R.S. [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil); Canto, L.F. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil); Hussein, M.S. [Universidade de Sao Paulo (USP), SP (Brazil)


    Full text: In the last two decades one has asked whether the complete fusion of weakly bound systems is enhanced or suppressed when compared with the situation where there is no break process. Recent systematic results [1] based on the reduction of cross section and the comparison to the Universal Fusion Function have shown that the complete fusion cross section is indeed enhanced at sub-barrier energies and suppressed at energies above the barrier, when compared with calculations which do not take into account the couplings to breakup channels. In this contribution we discuss and propose a method to explain this conclusion. We point out the importance of direct transfer and breakup processes and also the recently observed sequential breakup that follows the transfer. Different behaviors of the dynamic polarization potentials at different energy regions are used to explain the observed fusion excitation functions for several weakly bound systems. While the breakup polarization is the main reaction channel at above the Coulomb barrier energy regime, leading to repulsive polarization, the sequential breakup (transfer followed by breakup) seems to be the main reaction mechanism at below barrier energies. This last mechanism produces attractive polarization and for this reason it enhances the complete fusion cross section. [1] L.F. Canto et al., Nucl. Phys. A 821, 51 (2009); J. of Phys. G 36, 015109 (2009). (author)

  18. Organometallic copper I, II or III species in an intramolecular dechlorination reaction

    KAUST Repository

    Poater, Albert


    The present paper gives insight into an intramolecular dechlorination reaction involving Copper (I) and an ArCH2Cl moiety. The discussion of the presence of a CuIII organometallic intermediate becomes a challenge, and because of the lack of clear experimental detection of this proposed intermediate, and due to the computational evidence that it is less stable than other isomeric species, it can be ruled out for the complex studied here. Our calculations are completely consistent with the key hypothesis of Karlin et al. that TMPA-CuI is the substrate of intramolecular dechlorination reactions as well as the source to generate organometallic species. However the organometallic character of some intermediates has been refused because computationally these species are less stable than other isomers. Thus this study constitutes an additional piece towards the full understanding of a class of reaction of biological relevance. Further, the lack of high energy barriers and deep energy wells along the reaction pathway explains the experimental difficulties to trap other intermediates. © Springer-Verlag Berlin Heidelberg 2013.

  19. Influence of temperature inhomogeneity on product profile of reactions occurring within zeolites

    Indian Academy of Sciences (India)

    A V Anil Kumar; S Yashonath; G Ananthakrishna


    In zeolites, diffusion is often accompanied by a reaction or sorption which in turn can induce temperature inhomogeneities. Monte Carlo simulations of Lennard-Jones atoms in zeolite NaCaA are reported for the presence of a hot zone presumed to be created by a reaction or chemi- or physi-sorption site. These simulations show that the presence of localized hot regions can alter both kinetic and transport properties such as diffusion. Further, we show that enhancement of diffusion constant is greater for systems with larger barrier height, a surprising result that may be of considerable significance in many chemical and biological processes. We find an unanticipated coupling between reaction and diffusion due to the presence of a hot zone in addition to that which normally exists via concentration. Implications of this coupling for the product profile of a reaction are discussed. We also propose a mechanism by which mobility of ions or diffusion of molecular species within biomembranes may take place.

  20. Coal Liquefaction by Using Dielectric Barrier Discharge Plasma (United States)

    Wang, Qiuying; Wu, Peng; Gu, Fan


    An innovative method for coal liquefaction by using dielectric barrier discharge (DBD) plasma in a short reaction time was developed. Using tetralin as the reaction medium, DBD plasma as the energy source, and a reaction time of 10 min at 140°C, up to 10% of coal was converted to liquid material. The results showed the feasibility of coal's liquefaction by DBD plasma under relatively moderate conditions. Simultaneously, it was clarified that the effect of DBD plasma treatment was opposed to the thermal effect of heating. An acid plasma sheath could be formed on the coal powder surface in DBD conditions, liquefied reactions could be carried out in the absence of inorganic acid, and the products were nearly neutral and with low causticity.

  1. Reactive Transport and Coupled THM Processes in Engineering Barrier Systems (EBS)

    Energy Technology Data Exchange (ETDEWEB)

    Steefel, Carl; Rutqvist, Jonny; Tsang, Chin-Fu; Liu, Hui-Hai; Sonnenthal, Eric; Houseworth, Jim; Birkholzer, Jens


    Geological repositories for disposal of high-level nuclear wastes generally rely on a multi-barrier system to isolate radioactive wastes from the biosphere. The multi-barrier system typically consists of a natural barrier system, including repository host rock and its surrounding subsurface environment, and an engineering barrier system (EBS). EBS represents the man-made, engineered materials placed within a repository, including the waste form, waste canisters, buffer materials, backfill and seals (OECD, 2003). EBS plays a significant role in the containment and long-term retardation of radionuclide release. EBS is involved in complex thermal, hydrogeological, mechanical, chemical and biological processes, such as heat release due to radionuclide decay, multiphase flow (including gas release due to canister corrosion), swelling of buffer materials, radionuclide diffusive transport, waste dissolution and chemical reactions. All these processes are related to each other. An in-depth understanding of these coupled processes is critical for the performance assessment (PA) for EBS and the entire repository. Within the EBS group of Used Fuel Disposition (UFD) Campaign, LBNL is currently focused on (1) thermal-hydraulic-mechanical-chemical (THMC) processes in buffer materials (bentonite) and (2) diffusive transport in EBS associated with clay host rock, with a long-term goal to develop a full understanding of (and needed modeling capabilities to simulate) impacts of coupled processes on radionuclide transport in different components of EBS, as well as the interaction between near-field host rock (e.g., clay) and EBS and how they effect radionuclide release. This final report documents the progress that LBNL has made in its focus areas. Specifically, Section 2 summarizes progress on literature review for THMC processes and reactive-diffusive radionuclide transport in bentonite. The literature review provides a picture of the state-of-the-art of the relevant research areas

  2. Filaggrin and Skin Barrier Function. (United States)

    Kezic, Sanja; Jakasa, Ivone


    The skin barrier function is greatly dependent on the structure and composition of the uppermost layer of the epidermis, the stratum corneum (SC), which is made up of flattened anucleated cells surrounded by highly organized and continuous lipid matrix. The interior of the corneocytes consists mainly of keratin filaments aggregated by filaggrin (FLG) protein. Next, together with several other proteins, FLG is cross-linked into a mechanically robust cornified cell envelope providing a scaffold for the extracellular lipid matrix. In addition to its role for the SC structural and mechanical integrity, FLG degradation products account in part for the water-holding capacity and maintenance of acidic pH of the SC, both crucial for the epidermal barrier homoeostasis by regulating activity of multiple enzymes that control desquamation, lipid synthesis and inflammation. The major determinant of FLG expression in the skin are loss-of-function mutations in FLG, the strongest genetic risk factor for atopic dermatitis (AD), an inflammatory skin disease characterized by a reduced skin barrier function. The prevalence of FLG mutations varies greatly among different populations and ranges from about 10% in Northern Europeans to less than 1% in the African populations. An impaired skin barrier facilitates absorption of potentially hazardous chemicals, which might cause adverse effects in the skin, such as contact dermatitis, or systemic toxicity after their passage into blood. In another direction, a leaky epidermal barrier will lead to enhanced loss of water from the skin. A recent study has shown that even subtle increase in epidermal water loss in newborns increases the risk for AD. Although there are multiple modes of action by which FLG might affect skin barrier it is still unclear whether and how FLG deficiency leads to the reduced skin barrier function. This chapter summarizes the current knowledge in this field obtained from clinical studies, and animal and in vitro models

  3. Diabetes and diet: Managing dietary barriers.

    NARCIS (Netherlands)

    Friele, R.D.


    This thesis reports on the barriers diabetic patients experience with their diet, and the ways they cope with these barriers. A dietary barrier is a hinderance to a person's well-being, induced by being advised a diet. First inventories were made of possible dietary barriers and ways of coping with

  4. 11Li Breakup on 208Pb at Energies Around the Coulomb Barrier

    DEFF Research Database (Denmark)

    Fernández-García, J.P.; Cubero, M.; Rodríguez-Gallardo, M.


    The inclusive breakup for the 11Li+208Pb reaction at energies around the Coulomb barrier has been measured for the first time. A sizable yield of 9Li following the 11Li dissociation has been observed, even at energies well below the Coulomb barrier. Using the first-order semiclassical perturbatio...


    Energy Technology Data Exchange (ETDEWEB)

    R. Jarek


    The purpose of this model report is to describe the evolution of the physical and chemical environmental conditions within the waste emplacement drifts of the repository, including the drip shield and waste package surfaces. The resulting seepage evaporation and gas abstraction models are used in the total system performance assessment for the license application (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. This report develops and documents a set of abstraction-level models that describe the engineered barrier system physical and chemical environment. Where possible, these models use information directly from other reports as input, which promotes integration among process models used for TSPA-LA. Specific tasks and activities of modeling the physical and chemical environment are included in ''Technical Work Plan for: Near-Field Environment and Transport In-Drift Geochemistry Model Report Integration'' (BSC 2005 [DIRS 173782], Section 1.2.2). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system reports. To be consistent with other project documents that address features, events, and processes (FEPs), Table 6.14.1 of the current report includes updates to FEP numbers and FEP subjects for two FEPs identified in the technical work plan (TWP) governing this report (BSC 2005 [DIRS 173782]). FEP (Reduction-oxidation potential in EBS), as listed in Table 2 of the TWP (BSC 2005 [DIRS 173782]), has been updated in the current report to FEP (Reduction-oxidation potential in Drifts; see Table 6.14-1). FEP (Reaction kinetics in EBS), as listed in Table 2 of the TWP (BSC 2005 [DIRS 173782]), has been updated in the current report to FEP (Reaction kinetics in Drifts; see Table 6.14-1). These deviations from the TWP are justified because they improve integration with FEPs

  6. Breaking the race barrier. (United States)

    Minrath, M


    Through the reflective process of analyzing one's own feelings and reactions to the ethnic minority patient, the white therapist develops an inner clarity that serves as a resource to cope with the unique conflicts one must confront in interracial practice. Only when the therapist has come to some resolution of his or her own feelings about the plight of ethnic minorities in this country can this acumen develop. Although the therapeutic skills applied in psychotherapy with ethnic minorities are in no way different from overall therapeutic skills, certain techniques may be especially useful in interracial practice. For instance, a discussion of the meaning of race and ethnicity in the relationship may curtail racial distortion, prevent stereotyping, and lead to the creation of a therapeutic alliance. When dealing with transference and countertransference issues, the therapist must be particularly attentive to the representation of these same distortions and stereotypes. Formulating clinical problems from dual perspectives, theoretical and sociocultural, is an arduous, but necessary task. Finally, the white therapist must be able to view ethnic minority patients as individuals. Although these patients cope with special problems which must be acknowledged and dealt with in therapy, the therapist must realize there is a common ground on which to communicate. On this common ground, therapists discover the foundation of interracial clinical practice is the ability to accept and respect their patients and themselves as individuals who may have similar anxieties, problems, experiences, and goals. It is through the recognition and sharing of the fundamental human bond that ethnic and racial differences, which may have detrimental effects on interpersonal relationships, are transcended.

  7. Cylindrical air flow reversal barrier

    Energy Technology Data Exchange (ETDEWEB)

    Woznica, C.; Rodziewicz, M.


    Describes an innovative design introduced in the ZMP mine in Zory for quick reversal of ventilation air flow. Geologic mining conditions at the 705 m deep horizon, where the barrier was built, are described. According to the design used until now, a reversal system consisted of safety barriers, ventilation air locks, a ventilation bridge and stopping needed in case of a fire when air flow direction must be reversed. Nine air locks and an expensive concrete ventilation bridge were needed and the air locks had to be operated at 8 points of the region to effect reversal. The new design consists of a 2-storey cylindrical barrier which also fulfills the function of a ventilation bridge. It can be manually or remotely operated by a mechanical or pneumatic system. Tests showed that the new barrier permits immediate air flow reversal while retaining 60% of the original air, which is important in the case of fire and methane hazards. It permits improved seam panelling and splitting of pillars and brings an economy of about 40 million zlotys in construction cost. Design and operation of the barrier is illustrated and ventilation air circulation is explained. 7 figs.

  8. Fusion excitation function measurement for 6Li+64Ni at near-barrier energies

    Directory of Open Access Journals (Sweden)

    Shaikh Md. Moin


    Full Text Available Total fusion excitation function has been measured for the reaction of weakly bound 6Li projectile on medium mass 64Ni target at energies near the Coulomb barrier of the system. Online characteristic γ-ray detection method has been used to identify and determine the cross sections of the residues. No suppression of total fusion cross section (σTF is observed at above barrier energies. But enhancement of measured cross section with respect to the one-dimensional barrier penetration model (1-DBPM calculation is observed at below barrier energies. The enhancement can not be explained by coupled channels calculation with dominant projectile and target excitations as well as one-neutron stripping reaction.

  9. Skin Barrier Function and Allergens

    DEFF Research Database (Denmark)

    Engebretsen, Kristiane Aasen; Thyssen, Jacob Pontoppidan


    The skin is an important barrier protecting us from mechanical insults, microorganisms, chemicals and allergens, but, importantly, also reducing water loss. A common hallmark for many dermatoses is a compromised skin barrier function, and one could suspect an elevated risk of contact sensitization...... and skin barrier status. Psoriasis has traditionally been regarded a Th1-dominated disease, but the discovery of Th17 cells and IL-17 provides new and interesting information regarding the pathogenesis of the disease. Research suggests an inverse relationship between psoriasis and CA, possibly due......) and Th2 (AD) have been proposed as an explanation. Finally, there is convincing evidence that exposure to irritants increases the risk of CS, and patients with ICD are, therefore, at great risk of developing CA. Skin irritation leads to the release of IL-1 and TNF-α, which affects the function of antigen...

  10. Barrier-Independent, Fitness-Associated Differences in Sofosbuvir Efficacy against Hepatitis C Virus



    Sofosbuvir displays a high phenotypic barrier to resistance, and it is a component of several combination therapies for hepatitis C virus (HCV) infections. HCV fitness can be a determinant of decreased sensitivity to direct-acting antiviral agents such as telaprevir or daclatasvir, but fitness-dependent decreased drug sensitivity has not been established for drugs with a high phenotypic barrier to resistance. Low- and high-fitness HCV populations and biological clones derived from them were u...

  11. Sound propagation over curved barriers (United States)

    Pierce, Allan D.; Main, Geoffrey L.; Kearns, James A.; Hsieh, H.-A.


    Wide barriers with curved tops are studied with emphasis placed on circumstances whereby the local radius of curvature R of the barrier is continuous along the surface and is large compared to a wavelength. Results analogous to those given by Hayek et al. (1978) are reviewed and extended to cases where the radius of curvature and the surface impedance may vary with position. Circumstances not easily interpreted within the framework of the model proposed by Keller (1956) and Hayek et al. are also considered.

  12. Infiltration of Rhodamin B into three materials used as cervical barrier


    SOUZA,Grazielle Morais de; Rasquin, Luis Cardoso; Carvalho,Fabíola Bastos de


    OBJECTIVE: To evaluate in vitro the sealing ability of three materials used as cervical barrier for internal dental bleaching.METHODS: Thirty-three canines were selected, and after biomechanical root canal preparation, the canals were filled by lateral condensation technique. After the filling material setting reaction, the teeth were randomly divided into three groups of ten teeth each, according to the following materials for constructing the cervical barrier: X Temp LC; Vitro Fil; Coltosol...

  13. Engineered barrier development for a nuclear waste repository in basalt: an integration of current knowledge

    Energy Technology Data Exchange (ETDEWEB)

    Smith, M.J.


    This document represents a compilation of data and interpretive studies conducted as part of the engineered barriers program of the Basalt Waste Isolation Project. The overall objective of these studies is to provide information on barrier system designs, emplacement and isolation techniques, and chemical reactions expected in a nuclear waste repository located in the basalts underlying the Hanford Site within the state of Washington. Backfills, waste-basalt interactions, sorption, borehole plugging, etc., are among the topics discussed.

  14. Dynamical Effects on Sub-barrier Fusion of 40,48Ca+90,96Zr

    Institute of Scientific and Technical Information of China (English)

    ZHANG Huan-Qiao; WANG Ning; LIU Zu-Huan; YANG Feng; LIN Cheng-Jian; RUAN Ming; WU Yue-Wei; LI Zhu-Xia; WU Xi-Zhen; ZHAO Kai


    @@ We have measured the fusion cross sections for 48Ca+90,96Zr around the Coulomb barrier and presented them along with the experimental data of 40Ca+90,96Zr. The experimental results are compared with the improved quantum molecular dynamics model calculations. It is shown in comparison that the dynamical effects play an important role in the sub-barrier fusion reactions.

  15. Biological preconcentrator (United States)

    Manginell, Ronald P.; Bunker, Bruce C.; Huber, Dale L.


    A biological preconcentrator comprises a stimulus-responsive active film on a stimulus-producing microfabricated platform. The active film can comprise a thermally switchable polymer film that can be used to selectively absorb and desorb proteins from a protein mixture. The biological microfabricated platform can comprise a thin membrane suspended on a substrate with an integral resistive heater and/or thermoelectric cooler for thermal switching of the active polymer film disposed on the membrane. The active polymer film can comprise hydrogel-like polymers, such as poly(ethylene oxide) or poly(n-isopropylacrylamide), that are tethered to the membrane. The biological preconcentrator can be fabricated with semiconductor materials and technologies.

  16. Biological physics and synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Filhol, J.M.; Chavanne, J. [European Synchrotron Radiation Facility, 38 - Grenoble (France); Weckert, E. [Hasylab at Desy, Hamburg (Germany)] [and others


    This conference deals with the applications of synchrotron radiation to current problems in biology and medicine. Seven sessions take stock on the subject: sources and detectors; inelastic scattering and dynamics; muscle diffraction; reaction mechanisms; macromolecular assemblies; medical applications; imaging and spectroscopy. The document presents the papers abstracts. (A.L.B.)

  17. Systems study on engineered barriers: barrier performance analysis

    Energy Technology Data Exchange (ETDEWEB)

    Stula, R.T.; Albert, T.E.; Kirstein, B.E.; Lester, D.H.


    A performance assessment model for multiple barrier packages containing unreprocessed spent fuel has been modified and applied to several package designs. The objective of the study was to develop information to be used in programmatic decision making concerning engineered barrier package design and development. The assessment model, BARIER, was developed in previous tasks of the System Study on Engineered Barriers (SSEB). The new version discussed in this report contains a refined and expanded corrosion rate data base which includes pitting, crack growth, and graphitization as well as bulk corrosion. Corrosion rates for oxic and anoxic conditions at each of the two temperature ranges are supplied. Other improvements include a rigorous treatment of radionuclide release after package failure which includes resistance of damaged barriers and backfill, refined temperature calculations that account for convection and radiation, a subroutine to calculate nuclear gamma radiation field at each barrier surface, refined stress calculations with reduced conservatism and various coding improvements to improve running time and core usage. This report also contains discussion of alternative scenarios to the assumed flooded repository as well as the impact of water exclusion backfills. The model was used to assess post repository closure performance for several designs which were all variation of basic designs from the Spent Unreprocessed Fuel (SURF) program. Many designs were found to delay the onset of leaching by at least a few hundreds of years in all geologic media. Long delay times for radionuclide release were found for packages with a few inches of sorption backfill. Release of uranium, plutonium, and americium was assessed.

  18. VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions (United States)

    Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.


    To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

  19. VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions. (United States)

    Kuechler, Erich R; Giese, Timothy J; York, Darrin M


    To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

  20. Approximate quantum trajectory approach to the Schrödinger-Langevin equation for barrier transmission (United States)

    Chou, Chia-Chun


    The Schrödinger-Langevin equation is approximately solved by propagating individual quantum trajectories for barrier transmission problems. Equations of motion are derived through use of the derivative propagation method, which leads to a hierarchy of coupled differential equations for the amplitude of the wave function and the spatial derivatives of the complex action along each trajectory. Computational results are presented for a one-dimensional Eckart barrier and a two-dimensional system involving either a thick or thin Eckart barrier along the reaction coordinate coupled to a harmonic oscillator. Frictional effects on the trajectory, the transmitted wave packet, and the transmission probability are analyzed.

  1. SN2 reactions with allylic substrates--Trends in reactivity (United States)

    Ochran, Richard A.; Uggerud, Einar


    The gas-phase identity SN2 reactions of allylic substrates has been studied by systematic altering of the nucleophile/nucleofuge X, the remote substituent Y, and the number of methyl substituents at the reaction centre: X- + YCHCHCZ2X --> YCHCHCZ2X + X- (X = H, CH3, NH2, F, Cl; Y = F, OH, H, CHO, BH2; Z = H, CH3). Key regions of the potential energy surfaces have been explored by MP2, B3LYP, G3B3 and G3 calculations; the latter two methods providing accurate estimates of the reaction barrier. The calculations show that irrespective of theoretical level, for the second row of the periodic table (X = CH3, NH2, OH, and F), the tendency is that the barrier height decreases in going from left to right in agreement with the previously observed trend for identity SN2 reactions at methyl. The barrier height decreases by introduction a [pi] electron withdrawing substituents, Y, remote 6rom the reaction centre. The barrier height increases by introducing methyl groups (Z = CH3) next to the reaction centre, but the effect is less than half of that of changing the remote substituent from Y = CHO to Y = OH. The trends cannot be explained by simplified valence bond theory and are discussed in light of a simple electrostatic bonding model of the transition structure.

  2. Functional barriers: Properties and evaluation

    NARCIS (Netherlands)

    Feigenbaum, A.; Dole, P.; Aucejo, S.; Dainelli, D.; Cruz Garcia, C. de la; Hankemeier, T.; N'Gono, Y.; Papaspyrides, C.D.; Paseiro, P.; Pastorelli, S.; Pavlidou, S.; Pennarun, P.Y.; Saillard, P.; Vidal, L.; Vitrac, O.; Voulzatis, Y.


    Functional barriers are multilayer structures deemed to prevent migration of some chemicals released by food-contact materials into food. In the area of plastics packaging, different migration behaviours of mono- and multilayer structures are assessed in terms of lag time and of their influence of t

  3. Barrier/Cu contact resistivity

    Energy Technology Data Exchange (ETDEWEB)

    Reid, J.S.; Nicolet, M.A. [California Inst. of Tech., Pasadena, CA (United States); Angyal, M.S.; Lilienfeld, D.; Shacham-Diamand, Y. [Cornell Univ., Ithaca, NY (United States); Smith, P.M. [Sandia National Labs., Albuquerque, NM (United States)


    The specific contact resistivity of Cu with ({alpha} + {beta})-Ta, TiN, {alpha}-W, and amorphous-Ta{sub 36}Si{sub 14}N{sub 50} barrier films is measured using a novel four-point-probe approach. Geometrically, the test structures consist of colinear sets of W-plugs to act as current and voltage probes that contact the bottom of a planar Cu/barrier/Cu stack. Underlying Al interconnects link the plugs to the current source and voltmeter. The center-to-center distance of the probes ranges from 3 to 200 {micro}m. Using a relation developed by Vu et al., a contact resistivity of roughly 7 {times} 10{sup {minus}9} {Omega} cm{sup 2} is obtained for all tested barrier/Cu combinations. By reflective-mode small-angle X-ray scattering, the similarity in contact resistivity among the barrier films may be related to interfacial impurities absorbed from the deposition process.

  4. Planar doped barrier subharmonic mixers (United States)

    Lee, T. H.; East, J. R.; Haddad, G. I.


    The Planar Doped Barrier (PDB) diode is a device consisting of a p(+) doping spike between two intrinsic layers and n(+) ohmic contacts. This device has the advantages of controllable barrier height, diode capacitance and forward to reverse current ratio. A symmetrically designed PDB has an anti-symmetric current vs. voltage characteristic and is ideal for use as millimeter wave subharmonic mixers. We have fabricated such devices with barrier heights of 0.3, 0.5 and 0.7 volts from GaAs and InGaAs using a multijunction honeycomb structure with junction diameters between one and ten microns. Initial RF measurements are encouraging. The 0.7 volt barrier height 4 micron GaAs devices were tested as subharmonic mixers at 202 GHz with an IF frequency of 1 GHz and had 18 dB of conversion loss. The estimated mismatch loss was 7 dB and was due to higher diode capacitance. The LO frequency was 100.5 GHz and the pump power was 8 mW.

  5. FX barriers with smile dynamics

    NARCIS (Netherlands)

    Baker, Glyn; Beneder, Reimer; Zilber, Alex


    Our mandate in this work has been to isolate the features of smile consistent models that are most relevant to the pricing of barrier options. We consider the two classical approaches of stochastic and (parametric) local volatility. Although neither has been particularly successful in practice their

  6. Plastic Schottky barrier solar cells (United States)

    Waldrop, James R.; Cohen, Marshall J.


    A photovoltaic cell structure is fabricated from an active medium including an undoped, intrinsically p-type organic semiconductor comprising polyacetylene. When a film of such material is in rectifying contact with a magnesium electrode, a Schottky-barrier junction is obtained within the body of the cell structure. Also, a gold overlayer passivates the magnesium layer on the undoped polyacetylene film.

  7. Biology Notes. (United States)

    School Science Review, 1981


    Outlines a variety of laboratory procedures, techniques, and materials including construction of a survey frame for field biology, a simple tidal system, isolation and applications of plant protoplasts, tropisms, teaching lung structure, and a key to statistical methods for biologists. (DS)

  8. (Biological dosimetry)

    Energy Technology Data Exchange (ETDEWEB)

    Preston, R.J.


    The traveler attended the 1st International Conference on Biological Dosimetry in Madrid, Spain. This conference was organized to provide information to a general audience of biologists, physicists, radiotherapists, industrial hygiene personnel and individuals from related fields on the current ability of cytogenetic analysis to provide estimates of radiation dose in cases of occupational or environmental exposure. There is a growing interest in Spain in biological dosimetry because of the increased use of radiation sources for medical and occupational uses, and with this the anticipated and actual increase in numbers of overexposure. The traveler delivered the introductory lecture on Biological Dosimetry: Mechanistic Concepts'' that was intended to provide a framework by which the more applied lectures could be interpreted in a mechanistic way. A second component of the trip was to provide advice with regard to several recent cases of overexposure that had been or were being assessed by the Radiopathology and Radiotherapy Department of the Hospital General Gregorio Maranon'' in Madrid. The traveler had provided information on several of these, and had analyzed cells from some exposed or purportedly exposed individuals. The members of the biological dosimetry group were referred to individuals at REACTS at Oak Ridge Associated Universities for advice on follow-up treatment.

  9. Marine Biology (United States)

    Dewees, Christopher M.; Hooper, Jon K.


    A variety of informational material for a course in marine biology or oceanology at the secondary level is presented. Among the topics discussed are: food webs and pyramids, planktonic blooms, marine life, plankton nets, food chains, phytoplankton, zooplankton, larval plankton and filter feeders. (BT)

  10. Scaffolded biology. (United States)

    Minelli, Alessandro


    Descriptions and interpretations of the natural world are dominated by dichotomies such as organism vs. environment, nature vs. nurture, genetic vs. epigenetic, but in the last couple of decades strong dissatisfaction with those partitions has been repeatedly voiced and a number of alternative perspectives have been suggested, from perspectives such as Dawkins' extended phenotype, Turner's extended organism, Oyama's Developmental Systems Theory and Odling-Smee's niche construction theory. Last in time is the description of biological phenomena in terms of hybrids between an organism (scaffolded system) and a living or non-living scaffold, forming unit systems to study processes such as reproduction and development. As scaffold, eventually, we can define any resource used by the biological system, especially in development and reproduction, without incorporating it as happens in the case of resources fueling metabolism. Addressing biological systems as functionally scaffolded systems may help pointing to functional relationships that can impart temporal marking to the developmental process and thus explain its irreversibility; revisiting the boundary between development and metabolism and also regeneration phenomena, by suggesting a conceptual framework within which to investigate phenomena of regular hypermorphic regeneration such as characteristic of deer antlers; fixing a periodization of development in terms of the times at which a scaffolding relationship begins or is terminated; and promoting plant galls to legitimate study objects of developmental biology.

  11. Biology Notes. (United States)

    School Science Review, 1984


    Presents information on the teaching of nutrition (including new information relating to many current O-level syllabi) and part 16 of a reading list for A- and S-level biology. Also includes a note on using earthworms as a source of material for teaching meiosis. (JN)

  12. A multiscale theoretical model for diffusive mass transfer in cellular biological media. (United States)

    Kapellos, George E; Alexiou, Terpsichori S; Payatakes, Alkiviades C


    An integrated methodology is developed for the theoretical analysis of solute transport and reaction in cellular biological media, such as tissues, microbial flocs, and biofilms. First, the method of local spatial averaging with a weight function is used to establish the equation which describes solute conservation at the cellular biological medium scale, starting with a continuum-based formulation of solute transport at finer spatial scales. Second, an effective-medium model is developed for the self-consistent calculation of the local diffusion coefficient in the cellular biological medium, including the effects of the structural heterogeneity of the extra-cellular space and the reversible adsorption to extra-cellular polymers. The final expression for the local effective diffusion coefficient is: D(Abeta)=lambda(beta)D(Aupsilon), where D(Aupsilon) is the diffusion coefficient in water, and lambda(beta) is a function of the composition and fundamental geometric and physicochemical system properties, including the size of solute molecules, the size of extra-cellular polymer fibers, and the mass permeability of the cell membrane. Furthermore, the analysis sheds some light on the function of the extra-cellular hydrogel as a diffusive barrier to solute molecules approaching the cell membrane, and its implications on the transport of chemotherapeutic agents within a cellular biological medium. Finally, the model predicts the qualitative trend as well as the quantitative variability of a large number of published experimental data on the diffusion coefficient of oxygen in cell-entrapping gels, microbial flocs, biofilms, and mammalian tissues.

  13. An electrostatic deflector for a fusion reaction

    Institute of Scientific and Technical Information of China (English)

    ZHANG Huan-Qiao; LIN Cheng-Jian; YANG Feng; JIA Hui-Ming; ZHOU Ping; AN Guang-Peng; ZHANG Chun-Lei; XU Xin-Xing


    An electrostatic deflector for separating the fusion evaporation residues from the beam-like products in heavy ion reactions was installed.The evaporation residue separation and identification with the electrostatic deflector setup was tested with the reaction 32S+96Zr at several energies.The fusion evaporation residues and the beam-like particles were well separated after the electrical separation and the experimental fusion cross section obtained from the angular distribution is in good agreement with the calculated value well above the Coulomb barrier.This confirms the reliability of the setup.

  14. Transfer reactions as a doorway to fusion

    Energy Technology Data Exchange (ETDEWEB)

    Gomes, P.R.S.; Maciel, A.M.M.; Anjos, R.M.; Moraes, S.B.; Liguori Neto, R.; Cabezas, R.; Muri, C.; Santos, G.M. [Instituto de Fisica, Universidade Federal Fluminense, Av. Litoranea s/n, Gragoata, Niteroi, RJ, 24210-340 (Brazil); Liang, J.F. [Nuclear Physics Laboratory, University of Washington, Seattle, WA 98195 (United States)


    This paper discusses the role played by transfer reactions on the sub-barrier fusion enhancement. A semiclassical formalism is used to derive the transfer form factors, that are used in coupled-channel calculations. It is shown that transfer reactions that take place at small distances may be an important doorway to fusion. The relation between this formalism and the long-range absorptive fusion potential is also discussed. Results of calculations for the {sup 16}O+{sup A}Sm, {sup 32}S+{sup 100}Mo and {sup 16}O+{sup 59}Co systems are presented. (author)

  15. Traceability of Biologics in The Netherlands

    DEFF Research Database (Denmark)

    Klein, Kevin; Scholl, Joep H G; Vermeer, Niels S;


    INTRODUCTION AND OBJECTIVE: Pharmacovigilance requirements for biologics mandate that EU Member States shall ensure that any biologic that is the subject of a suspected adverse drug reaction (ADR) is identifiable by brand name and batch number. Recent studies showed that brand name identification...

  16. Improved HEPA Filter Technology for Flexible and Rigid Containment Barriers

    Energy Technology Data Exchange (ETDEWEB)

    Pinson, Paul Arthur


    Safety and reliability in glovebox operations can be significantly improved and waste packaging efficiencies can be increased by inserting flexible, lightweight, high capacity HEPA filters into the walls of plastic sheet barriers. This HEPA filter/barrier technology can be adapted to a wide variety of applications: disposable waste bags, protective environmental barriers for electronic equipment, single or multiple use glovebag assemblies, flexible glovebox wall elements, and room partitions. These reliable and inexpensive filtered barriers have many uses in fields such as radioactive waste processing, HVAC filter changeout, vapor or grit blasting, asbestos cleanup, pharmaceutical, medical, biological, and electronic equipment containment. The applications can result in significant cost savings, improved operational reliability and safety, and total waste volume reduction. This technology was developed at the Argonne National Laboratory-West (ANL-W) in 1993 and has been used at ANL-W since then at the TRU Waste Characterization Chamber Gloveboxes. Another 1998 AGS Conference paper titled "TRU Waste Characterization Gloveboxes", presented by Mr. David Duncan of ANL-W, describes these boxes.

  17. Thermodynamics of random reaction networks.

    Directory of Open Access Journals (Sweden)

    Jakob Fischer

    Full Text Available Reaction networks are useful for analyzing reaction systems occurring in chemistry, systems biology, or Earth system science. Despite the importance of thermodynamic disequilibrium for many of those systems, the general thermodynamic properties of reaction networks are poorly understood. To circumvent the problem of sparse thermodynamic data, we generate artificial reaction networks and investigate their non-equilibrium steady state for various boundary fluxes. We generate linear and nonlinear networks using four different complex network models (Erdős-Rényi, Barabási-Albert, Watts-Strogatz, Pan-Sinha and compare their topological properties with real reaction networks. For similar boundary conditions the steady state flow through the linear networks is about one order of magnitude higher than the flow through comparable nonlinear networks. In all networks, the flow decreases with the distance between the inflow and outflow boundary species, with Watts-Strogatz networks showing a significantly smaller slope compared to the three other network types. The distribution of entropy production of the individual reactions inside the network follows a power law in the intermediate region with an exponent of circa -1.5 for linear and -1.66 for nonlinear networks. An elevated entropy production rate is found in reactions associated with weakly connected species. This effect is stronger in nonlinear networks than in the linear ones. Increasing the flow through the nonlinear networks also increases the number of cycles and leads to a narrower distribution of chemical potentials. We conclude that the relation between distribution of dissipation, network topology and strength of disequilibrium is nontrivial and can be studied systematically by artificial reaction networks.

  18. Removal of chromate in a permeable reactive barrier using zero-valent iron

    DEFF Research Database (Denmark)

    Kjeldsen, Peter; Locht, T


    Chromate is a commonly found groundwater contaminant. Permeable reactive barriers containing zero-valent iron as iron filings are able to remove the chromate by a combined reduction/precipitation reaction. However, due to the passivation of the reduction capability of the iron surfaces by the pre......Chromate is a commonly found groundwater contaminant. Permeable reactive barriers containing zero-valent iron as iron filings are able to remove the chromate by a combined reduction/precipitation reaction. However, due to the passivation of the reduction capability of the iron surfaces...

  19. Reaction rates for mesoscopic reaction-diffusion kinetics (United States)

    Hellander, Stefan; Hellander, Andreas; Petzold, Linda


    The mesoscopic reaction-diffusion master equation (RDME) is a popular modeling framework frequently applied to stochastic reaction-diffusion kinetics in systems biology. The RDME is derived from assumptions about the underlying physical properties of the system, and it may produce unphysical results for models where those assumptions fail. In that case, other more comprehensive models are better suited, such as hard-sphere Brownian dynamics (BD). Although the RDME is a model in its own right, and not inferred from any specific microscale model, it proves useful to attempt to approximate a microscale model by a specific choice of mesoscopic reaction rates. In this paper we derive mesoscopic scale-dependent reaction rates by matching certain statistics of the RDME solution to statistics of the solution of a widely used microscopic BD model: the Smoluchowski model with a Robin boundary condition at the reaction radius of two molecules. We also establish fundamental limits on the range of mesh resolutions for which this approach yields accurate results and show both theoretically and in numerical examples that as we approach the lower fundamental limit, the mesoscopic dynamics approach the microscopic dynamics. We show that for mesh sizes below the fundamental lower limit, results are less accurate. Thus, the lower limit determines the mesh size for which we obtain the most accurate results.

  20. Reaction rates for mesoscopic reaction-diffusion kinetics. (United States)

    Hellander, Stefan; Hellander, Andreas; Petzold, Linda


    The mesoscopic reaction-diffusion master equation (RDME) is a popular modeling framework frequently applied to stochastic reaction-diffusion kinetics in systems biology. The RDME is derived from assumptions about the underlying physical properties of the system, and it may produce unphysical results for models where those assumptions fail. In that case, other more comprehensive models are better suited, such as hard-sphere Brownian dynamics (BD). Although the RDME is a model in its own right, and not inferred from any specific microscale model, it proves useful to attempt to approximate a microscale model by a specific choice of mesoscopic reaction rates. In this paper we derive mesoscopic scale-dependent reaction rates by matching certain statistics of the RDME solution to statistics of the solution of a widely used microscopic BD model: the Smoluchowski model with a Robin boundary condition at the reaction radius of two molecules. We also establish fundamental limits on the range of mesh resolutions for which this approach yields accurate results and show both theoretically and in numerical examples that as we approach the lower fundamental limit, the mesoscopic dynamics approach the microscopic dynamics. We show that for mesh sizes below the fundamental lower limit, results are less accurate. Thus, the lower limit determines the mesh size for which we obtain the most accurate results.

  1. Mesoscopic biology

    Indian Academy of Sciences (India)

    G V Shivashankar


    In this paper we present a qualitative outlook of mesoscopic biology where the typical length scale is of the order of nanometers and the energy scales comparable to thermal energy. Novel biomolecular machines, governed by coded information at the level of DNA and proteins, operate at these length scales in biological systems. In recent years advances in technology have led to the study of some of the design principles of these machines; in particular at the level of an individual molecule. For example, the forces that operate in molecular interactions, the stochasticity involved in these interactions and their spatio-temporal dynamics are beginning to be explored. Understanding such design principles is opening new possibilities in mesoscopic physics with potential applications.

  2. Patient advocacy: barriers and facilitators

    Directory of Open Access Journals (Sweden)

    Nikravesh Mansoure


    Full Text Available Abstract Background During the two recent decades, advocacy has been a topic of much debate in the nursing profession. Although advocacy has embraced a crucial role for nurses, its extent is often limited in practice. While a variety of studies have been generated all over the world, barriers and facilitators in the patient advocacy have not been completely identified. This article presents the findings of a study exploring the barriers and facilitators influencing the role of advocacy among Iranian nurses. Method This study was conducted by grounded theory method. Participants were 24 Iranian registered nurses working in a large university hospital in Tehran, Iran. Semi-structured interviews were used for data collection. All interviews were transcribed verbatim and simultaneously Constant comparative analysis was used according to the Strauss and Corbin method. Results Through data analysis, several main themes emerged to describe the factors that hindered or facilitated patient advocacy. Nurses in this study identified powerlessness, lack of support, law, code of ethics and motivation, limited communication, physicians leading, risk of advocacy, royalty to peers, and insufficient time to interact with patients and families as barriers to advocacy. As for factors that facilitated nurses to act as a patient advocate, it was found that the nature of nurse-patient relationship, recognizing patients' needs, nurses' responsibility, physician as a colleague, and nurses' knowledge and skills could be influential in adopting the advocacy role. Conclusion Participants believed that in this context taking an advocacy role is difficult for nurses due to the barriers mentioned. Therefore, they make decisions and act as a patient's advocate in any situation concerning patient needs and status of barriers and facilitators. In most cases, they can not act at an optimal level; instead they accept only what they can do, which we called 'limited advocacy' in

  3. Marine biology

    Energy Technology Data Exchange (ETDEWEB)

    Thurman, H.V.; Webber, H.H.


    This book discusses both taxonomic and ecological topics on marine biology. Full coverage of marine organisms of all five kingdoms is provided, along with interesting and thorough discussion of all major marine habitats. Organization into six major parts allows flexibility. It also provides insight into important topics such as disposal of nuclear waste at sea, the idea that life began on the ocean floor, and how whales, krill, and people interact. A full-color photo chapter reviews questions, and exercises. The contents are: an overview marine biology: fundamental concepts/investigating life in the ocean; the physical ocean, the ocean floor, the nature of water, the nature and motion of ocean water; general ecology, conditions for life in the sea, biological productivity and energy transfer; marine organisms; monera, protista, mycota and metaphyta; the smaller marine animals, the large animals marine habitats, the intertidal zone/benthos of the continental shelf, the photic zone, the deep ocean, the ocean under stress, marine pollution, appendix a: the metric system and conversion factors/ appendix b: prefixes and suffixes/ appendix c: taxonomic classification of common marine organisms, and glossary, and index.

  4. Dielectric barrier discharges applied for optical spectrometry (United States)

    Brandt, S.; Schütz, A.; Klute, F. D.; Kratzer, J.; Franzke, J.


    The present review reflects the importance of dielectric barrier discharges for optical spectrometric detection in analytical chemistry. In contrast to usual discharges with a direct current the electrodes are separated by at least one dielectric barrier. There are two main features of the dielectric barrier discharges: they can serve as dissociation and excitation devices as well as ionization sources, respectively. This article portrays various application fields of dielectric barrier discharges in analytical chemistry used for elemental and molecular detection with optical spectrometry.

  5. Intracellular electric fields produced by dielectric barrier discharge treatment of skin

    Energy Technology Data Exchange (ETDEWEB)

    Babaeva, Natalia Yu; Kushner, Mark J, E-mail: nbabaeva@umich.ed, E-mail: mjkush@umich.ed [University of Michigan, Department of Electrical Engineering and Computer Science, 1301 Beal Ave., Ann Arbor, MI 48109 (United States)


    The application of atmospheric pressure plasmas to human tissue has been shown to have therapeutic effects for wound healing and in treatment of skin diseases. These effects are attributed to both production of beneficial radicals which intersect with biological reaction chains and to the surface and intracellular generation of electric fields. In this paper, we report on computational studies of the intersection of plasma streamers in atmospheric pressure dielectric barrier discharges (DBDs) sustained in air with human skin tissue, with emphasis on the intracellular generation of electric fields. Intracellular structures and their electrical properties were incorporated into the computational mesh in order to self-consistently couple gas phase plasma transport with the charging of the surface of the skin and the intracellular production of electrical currents. The short duration of a single plasma filament in DBDs and its intersection with skin enables the intracellular penetration of electric fields. The magnitude of these electric fields can reach 100 kV cm{sup -1} which may exceed the threshold for electroporation.

  6. Article Including Environmental Barrier Coating System (United States)

    Lee, Kang N. (Inventor)


    An enhanced environmental barrier coating for a silicon containing substrate. The enhanced barrier coating may include a bond coat doped with at least one of an alkali metal oxide and an alkali earth metal oxide. The enhanced barrier coating may include a composite mullite bond coat including BSAS and another distinct second phase oxide applied over said surface.

  7. Barriers to Mammography among Inadequately Screened Women (United States)

    Stoll, Carolyn R. T.; Roberts, Summer; Cheng, Meng-Ru; Crayton, Eloise V.; Jackson, Sherrill; Politi, Mary C.


    Mammography use has increased over the past 20 years, yet more than 30% of women remain inadequately screened. Structural barriers can deter individuals from screening, however, cognitive, emotional, and communication barriers may also prevent mammography use. This study sought to identify the impact of number and type of barriers on mammography…

  8. Design of the Muong Chuoi Barrier

    NARCIS (Netherlands)

    Van Vliegen, K.; Van Oorschot, N.; Meinen, N.; Van Dijk, S.; Reimert, Z.


    Ho Chi Minh City has to deal with severe flooding in the rainy season. To prevent the city from this flooding, MARD set up plan 1547. The main idea of the plan is to build a ring dike around HCMC in combination with several movable tidal barriers. One of these barriers is the Muong Chuoi Barrier. I

  9. Market barriers to welfare product innovations

    NARCIS (Netherlands)

    Binnekamp, M.H.A.; Ingenbleek, P.T.M.


    New products that are based on higher animal welfare standards encounter several barriers on the road to market acceptance. The authors focus on the Dutch poultry sector and distinguish between retailer and consumer barriers. Retailer barriers include the powerful position of retailers, the price co

  10. Combustion Characteristics of Condensed Phase Reactions in Sub-Centimeter Geometries (United States)


    packing density, mixture stoichiometry, reaction combinations, thermal barriers (radial) and inert dilution on the combustion characteristics is required to draw further conclusions about the effect of thermal barriers on failure diameter. 0 2 4 6 8 10 12 14 30 40 50 60 70 P

  11. The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira;


    We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier for ...

  12. Tungsten-titanium diffusion barriers for silver metallization

    Energy Technology Data Exchange (ETDEWEB)

    Bhagat, Shekhar [Department of Chemical and Materials Engineering, Arizona State University, Tempe, Arizona 85287-6006 (United States); Han, Hauk [Science and Engineering of Materials Program, Center for Solid State Science, Arizona State University, Tempe, Arizona 85287-1706 (United States); Alford, T.L. [Department of Chemical and Materials Engineering, Arizona State University, Tempe, Arizona 85287-6006 (United States)]. E-mail:


    Diffusion barrier properties and thermal stability of reactive sputtered W-Ti films between Ag and Si were studied using X-ray diffractometry, X-ray fluorescence spectrometry, Rutherford backscattering spectrometry, four point probe analysis, and field emission scanning electron microscopy. These films were annealed in vacuum at different temperatures for 1 h. Silver layers were found to be stable up to 600 deg. C; after which, Ag agglomerated at 700 deg. C. Rutherford backscattering analysis showed that interfacial reactions took place at temperatures higher than 400 deg. C. Four point probe resistivity measurements showed that the films were stable up to 600 deg. C. At 700 deg. C the resistivity increased abnormally. These results support further investigation of W-Ti films as a potential barrier layer for Ag metallization in the high temperature electronics.

  13. Fundamental Investigations Regarding Barrier Properties of Grafted PVOH Layers

    Directory of Open Access Journals (Sweden)

    Markus Schmid


    Full Text Available The current work focuses on fundamental investigations regarding the barrier properties of grafted PVOH layers produced by the Transfer Method. The layers (or papers used for the different experiments were produced and grafted during the course of this work. Papers with different types of PVOH (different Mowiol types were produced by coating. Experiments using different parameters (temperature, reaction duration, and concentration were performed using the Transfer Method. Contact angle measurements and Cobb60 measurements were carried out on the grafted and untreated PVOH layers. Furthermore, the water vapour transmission rate of the PVOH layers was determined. The results of this work showed that the method of chromatogeny or chromatogenic chemistry improves the water vapour barrier properties of grafted PVOH layers enormously.

  14. Overcome barriers to career success

    Energy Technology Data Exchange (ETDEWEB)

    Raudsepp, E.


    A test is given to determine if an engineer suffers from one of the three barriers to technical success: fear of success, fear of failure, or perfectionism. As in most such tests, the middle way is best. Successful engineers know that perfection cannot be attained, that they don't have time to worry about failure or success, and that by aiming and perservering in doing things well, success can be achieved.

  15. Flexible pile thermal barrier insulator (United States)

    Anderson, G. E.; Fell, D. M.; Tesinsky, J. S. (Inventor)


    A flexible pile thermal barrier insulator included a plurality of upstanding pile yarns. A generally planar backing section supported the upstanding pile yarns. The backing section included a plurality of filler yarns forming a mesh in a first direction. A plurality of warp yarns were looped around said filler yarns and pile yarns in the backing section and formed a mesh in a second direction. A binder prevented separation of the yarns in the backing section.

  16. Lake Borgne Surge Barrier Study (United States)


    Savant , and Darla C. McVan September 2010 Approved for public release; distribution is unlimited. ERDC/CHL TR-10-10 September 2010 Lake...Borgne Surge Barrier Study S. Keith Martin, Gaurav Savant , and Darla C. McVan Coastal and Hydraulics Laboratory U.S. Army Engineer Research and...conducted by Keith Martin, Dr. Gaurav Savant , and Darla C. McVan. This work was conducted at the Coastal and Hydraulics Laboratory (CHL) of the

  17. Investigating multi-channel quantum tunneling in heavy-ion fusion reactions with Bayesian spectral decomposition

    CERN Document Server

    Hagino, K


    Excitations of colliding nuclei during a nuclear reaction considerably affect fusion cross sections at energies around the Coulomb barrier. It has been demonstrated that such channel coupling effects can be represented in terms of a distribution of multiple fusion barriers. We here apply a Bayesian approach to analyze the so called fusion barrier distributions. This method determines simultaneously the barrier parameters and the number of barriers. We particularly investigate the $^{16}$O+$^{144}$Sm and $^{16}$O+$^{154}$Sm systems in order to demonstrate the effectiveness of the method. The present analysis indicates that the fusion barrier distribution for the former system is most consistent with three fusion barriers, even though the experimental data show only two distinct peaks.

  18. Estimating free-energy barrier heights for an ultrafast folding protein from calorimetric and kinetic data. (United States)

    Godoy-Ruiz, Raquel; Henry, Eric R; Kubelka, Jan; Hofrichter, James; Muñoz, Victor; Sanchez-Ruiz, Jose M; Eaton, William A


    Differential scanning calorimetry was used to measure the temperature dependence of the absolute heat capacity of the 35-residue subdomain of the villin headpiece, a protein that folds in 5 mus and is therefore assumed to have a small free-energy barrier separating folded and unfolded states. To obtain an estimate of the barrier height from the calorimetric data, two models, a variable-barrier model and an Ising-like model, were used to fit the heat capacity in excess of the folded state over the temperature range 15-125 degrees C. The variable-barrier model is based on an empirical mathematical form for the density of states, with four adjustable parameters and the enthalpy (H) as a reaction coordinate. The Ising-like model is based on the inter-residue contact map of the X-ray structure with exact enumeration of approximately 10(5) possible conformations, with two adjustable parameters in the partition function, and either the fraction of native contacts (Q) or the number of ordered residues (P) as reaction coordinates. The variable-barrier model provides an excellent fit to the data and yields a barrier height at the folding temperature ranging from 0.4 to 1.1 kcal mol(-1), while the Ising-like model provides a less good fit and yields barrier heights of 2.3 +/- 0.1 kcal mol(-1) and 2.1 +/- 0.1 kcal mol(-1) for the Q and P reaction coordinates, respectively. In both models, the barrier to folding increases with increasing temperature. Assuming a sufficiently large activation energy for diffusion on the free-energy surfaces, both models are consistent with the observation of a temperature-independent folding rate in previously published laser temperature-jump experiments. Analysis of this kinetic data, using an approximate form for the pre-exponential factor of Kramers theory and the 70 ns relaxation time for the fast phase that precedes the unfolding/refolding relaxation to determine the diffusion coefficient, results in a barrier height of 1.6 +/- 0.3 kcal mol

  19. Catalysis of Photochemical Reactions. (United States)

    Albini, A.


    Offers a classification system of catalytic effects in photochemical reactions, contrasting characteristic properties of photochemical and thermal reactions. Discusses catalysis and sensitization, examples of catalyzed reactions of excepted states, complexing ground state substrates, and catalysis of primary photoproducts. (JM)

  20. Application of azides in chemoselective amidation reactions


    Merkx, N.S.M.


    Chemical methods that enable the synthesis and the site-selective modification of biomolecules offer great possibilities for studying their biological function and have found widespread use in chemical biology. Most often these methods employ chemoselective ligation reactions which feature mutually and uniquely reactive functional groups to enable the covalent coupling of unprotected biomolecules without interference of any other functional groups either present in the biomolecule to be coupl...

  1. Barrier function test: Laboratory evaluation of the protective function of some barrier creams against cashewnut shell oil

    Directory of Open Access Journals (Sweden)

    Pasricha J


    Full Text Available A barrier function test has been designed to screen the protective capacity of a cream against the cauterizing effect of cashew nut shell oil (CNSO on the skin. The test consists of applying the barrier cream on a 5 cm circular area of skin on the back of a human volunteer and then at its centre applying a 1 cm sq Whatman no. 3 paper disc soaked in the CNSO for 15 minutes and looking for the evidence of cauterization reaction after 48 hours. Of the various creams containing a variety of paraffins, bees wax, polyethylene glycols, methyl cellulose gel, and petrolatum, only polyethylene glycol (PEG cream was found to afford adequate protection against cashew nut shell oil. Addition of 10% zinc oxide or 10% kaolin to the PEG cream did not seem to afford any additional protection. Castor oil already being used by the workers was found to be inferior to the PEG cream.

  2. Biological Databases

    Directory of Open Access Journals (Sweden)

    Kaviena Baskaran


    Full Text Available Biology has entered a new era in distributing information based on database and this collection of database become primary in publishing information. This data publishing is done through Internet Gopher where information resources easy and affordable offered by powerful research tools. The more important thing now is the development of high quality and professionally operated electronic data publishing sites. To enhance the service and appropriate editorial and policies for electronic data publishing has been established and editors of article shoulder the responsibility.

  3. Diffraction of sound by nearly rigid barriers (United States)

    Hadden, W. J., Jr.; Pierce, A. D.


    The diffraction of sound by barriers with surfaces of large, but finite, acoustic impedance was analyzed. Idealized source-barrier-receiver configurations in which the barriers may be considered as semi-infinite wedges are discussed. Particular attention is given to situations in which the source and receiver are at large distances from the tip of the wedge. The expression for the acoustic pressure in this limiting case is compared with the results of Pierce's analysis of diffraction by a rigid wedge. An expression for the insertion loss of a finite impedance barrier is compared with insertion loss formulas which are used extensively in selecting or designing barriers for noise control.

  4. Mathematical modeling of complex noise barriers

    Energy Technology Data Exchange (ETDEWEB)

    Hayek, S.I.


    Mathematical modeling of the noise reduction efficiency of highway noise barriers depends on the shape and absorptivity of the barrier, the influence of the impedance of the ground under the receiver, the atmospheric conditions as well as traffic details. The mathematical model for a barrier's noise reduction requires the knowledge of point-to-point acoustic diffraction models. In many instances, the shape of the barrier is simple; such as thin wall (edge), sharp wedge, and cylindrically topped berms. However, new designs of more efficient barriers have been investigated recently.

  5. Elements modulating the prion species barrier and its passage consequences.

    Directory of Open Access Journals (Sweden)

    Juan-Maria Torres

    Full Text Available The specific characteristics of Transmissible Spongiform Encephalopathy (TSE strains may be altered during passage across a species barrier. In this study we investigated the biochemical and biological characteristics of Bovine Spongiform Encephalopathy (BSE after transmission in both natural host species (cattle, sheep, pigs and mice and in transgenic mice overexpressing the corresponding cellular prion protein (PrPC in comparison with other non-BSE related prions from the same species. After these passages, most features of the BSE agent remained unchanged. BSE-derived agents only showed slight modifications in the biochemical properties of the accumulated PrPSc, which were demonstrated to be reversible upon re-inoculation into transgenic mice expressing bovine-PrPC. Transmission experiments in transgenic mice expressing bovine, porcine or human-PrP revealed that all BSE-derived agents were transmitted with no or a weak transmission barrier. In contrast, a high species barrier was observed for the non-BSE related prions that harboured an identical PrP amino acid sequence, supporting the theory that the prion transmission barrier is modulated by strain properties (presumably conformation-dependent rather than by PrP amino acid sequence differences between host and donor. As identical results were observed with prions propagated either in natural hosts or in transgenic mouse models, we postulate that the species barrier and its passage consequences are uniquely governed by the host PrPC sequence and not influenced by other host genetic factors. The results presented herein reinforce the idea that the BSE agent is highly promiscuous, infecting other species, maintaining its properties in the new species, and even increasing its capabilities to jump to other species including humans. These data are essential for the development of an accurate risk assessment for BSE.

  6. [Allergic reactions to transfusion]. (United States)

    Hergon, E; Paitre, M L; Coeffic, B; Piard, N; Bidet, J M


    Frequent allergic reactions following transfusion are observed. Usually, they are benign but sometimes we observe severe allergic reactions. Adverse reactions may be brought about by least two mechanisms. First, immediate-type hypersensibility reactions due to IgE. Secondly, anaphylactic-type reactions due to interaction between transfused IgA and class specific anti IgA in the recipient's plasma. They are characterized by their severest form (anaphylactic shock). The frequency of severe reactions following the transfusion blood plasma is very low. These transfusion reactions are complement-mediated and kinins-mediated. Prevention of allergic reactions is necessary among blood donors and recipients.

  7. Dielectric barrier discharges in analytical chemistry. (United States)

    Meyer, C; Müller, S; Gurevich, E L; Franzke, J


    The present review reflects the importance of dielectric barrier discharges in analytical chemistry. Special about this discharge is-and in contrast to usual discharges with direct current-that the plasma is separated from one or two electrodes by a dielectric barrier. This gives rise to two main features of the dielectric barrier discharges; it can serve as dissociation and excitation device and as ionization mechanism, respectively. The article portrays the various application fields for dielectric barrier discharges in analytical chemistry, for example the use for elemental detection with optical spectrometry or as ionization source for mass spectrometry. Besides the introduction of different kinds of dielectric barrier discharges used for analytical chemistry from the literature, a clear and concise classification of dielectric barrier discharges into capacitively coupled discharges is provided followed by an overview about the characteristics of a dielectric barrier discharge concerning discharge properties and the ignition mechanism.

  8. Avoiding barriers in control of mowing robot

    Institute of Scientific and Technical Information of China (English)

    QIU Bai-jing; QIAN Guo-hong; XIANG Zhong-ping; LI Zuo-peng


    Due to complicated barriers,it is difficult to track the path of the mowing robot and to avoid barriers.In order to solve the problem,a method based on distance-measuring sensors and fuzzy control inputs was proposed.Its track was composed of beelines and was easy to tail.The fuzzy control inputs were based on the front barrier distance and the difference between the left and right barrier distance measured by ultrasonic sensors;the output was the direction angle.The infrared sensors around the robot improved its safety in avoiding barriers.The result of the method was feasible,agile,and stable.The distance between the robot and the barriers could be changed by altering the inputs and outputs of fuzzy control and the length of the beelines.The disposed sensors can fulfill the need of the robot in avoiding barriers.

  9. Biological biomaterials

    Energy Technology Data Exchange (ETDEWEB)

    Jorge-Herrero, E. [Servicio de Cirugia Experimental. Clinica Puerta de Hierro, Madrid (Spain)


    There are a number of situations in which substances of biological origin are employed as biomaterials. Most of them are macromolecules derived from isolated connective tissue or the connective tissue itself in membrane form, in both cases, the tissue can be used in its natural form or be chemically treated. In other cases, certain blood vessels can be chemically pretreated and used as vascular prostheses. Proteins such as albumin, collagen and fibrinogen are employed to coat vascular prostheses. Certain polysaccharides have also been tested for use in controlled drug release systems. Likewise, a number of tissues, such as dura mater, bovine pericardium, procine valves and human valves, are used in the preparation of cardiac prostheses. We also use veins from animals or humans in arterial replacement. In none of these cases are the tissues employed dissimilar to the native tissues as they have been chemically modified, becoming a new bio material with different physical and biochemical properties. In short, we find that natural products are being utilized as biomaterials and must be considered as such; thus, it is necessary to study both their chemicobiological and physicomechanical properties. In the present report, we review the current applications, problems and future prospects of some of these biological biomaterials. (Author) 84 refs.

  10. Explorations into Chemical Reactions and Biochemical Pathways. (United States)

    Gasteiger, Johann


    A brief overview of the work in the research group of the present author on extracting knowledge from chemical reaction data is presented. Methods have been developed to calculate physicochemical effects at the reaction site. It is shown that these physicochemical effects can quite favourably be used to derive equations for the calculation of data on gas phase reactions and on reactions in solution such as aqueous acidity of alcohols or carboxylic acids or the hydrolysis of amides. Furthermore, it is shown that these physicochemical effects are quite effective for assigning reactions into reaction classes that correspond to chemical knowledge. Biochemical reactions constitute a particularly interesting and challenging task for increasing our understanding of living species. The BioPath.Database is a rich source of information on biochemical reactions and has been used for a variety of applications of chemical, biological, or medicinal interests. Thus, it was shown that biochemical reactions can be assigned by the physicochemical effects into classes that correspond to the classification of enzymes by the EC numbers. Furthermore, 3D models of reaction intermediates can be used for searching for novel enzyme inhibitors. It was shown in a combined application of chemoinformatics and bioinformatics that essential pathways of diseases can be uncovered. Furthermore, a study showed that bacterial flavor-forming pathways can be discovered.

  11. Synthesis of porous gold nanoshells by controlled transmetallation reaction

    Energy Technology Data Exchange (ETDEWEB)

    Pattabi, Manjunatha, E-mail:; M, Krishnaprabha [Department of Materials Science, Mangalore University, Mangalagangothri-574199 (India)


    Aqueous synthesis of porous gold nanoshells in one step is carried out through controlled transmetallation (TM) reaction using a naturally available egg shell membrane (ESM) as a barrier between the sacrificial silver particles (AgNPs) and the gold precursor solution (HAuCl{sub 4}). The formation of porous gold nanoshells via TM reaction is inferred from UV-Vis spectroscopy and the scanning electron microscopic (SEM) studies.

  12. Development of bio-active permeable in-situ barriers for plume remediation. Subproject 1: long term-behaviour of contaminant release from NAPL sources and contaminant retardation in sorbing barriers. Subproject 2: biological pollutant degradation. Final report; VEGAS - Entwicklung bioaktiver Sorptionsbarrieren zur in-situ Abstromsanierung. Teilprojekt 1: Langzeit-Entwicklung der Schadstoffemission aus Schadensherden und Schadstoff-Retention in Sorptionsbarrieren. Teilprojekt 2: Mikrobiologischer Schadstoffabbau in Sorptionsbarrieren und Schadensherden. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Teutsch, G.; Grathwohl, P.; Liedl, R.; Eberhardt, C.; Finkel, M.; Kuehn, W.; Stieber, M.; Linke, C.


    The objective of this project was to contribute to some of the key issues concerning the development of improved contaminant plume management technologies by means of a large scale experiment with real tar oil sources within the VEGAS research facility at the University of Stuttgart. The investigations were focused on contaminant release, microbiological degradation, the use of surfactants and contaminant transport within the plume. Among others, the most important results are: - None of the 6 investigated surfactants meets the criteria for an installation of an in-situ permeable sorptive barrier. - PAH- and BTEX degradation was significantly improved by H{sub 2}O{sub 2} (also in combination with nitrate). Under anaerobic conditions no PAH degradation was observed. For BTEX, only ethylbenzene was degraded under denitrifying conditions. - Contaminant release from a NAPL pool and the development of concentration profiles could be directly measured: pore diffusion and transverse dispersion govern the release process. - Phenanthrene release rates could be enhanced by a factor of 20 with Lutensol A8 at moderate concentration ({proportional_to}1 g/l) guaranteeing that only minor mobilisation effects have occurred. - Due to the fact that degradation of surfactants results in a depletion of electron acceptors the pollutant degradation was impaired and increased contaminant flux could not be eliminated. Therefore, surfactant biodegradability is a key factor for in-situ surfactant application. (orig.) [German] Ziel dieses Verbundforschungsprojekts war es, im Rahmen eines Grossversuchs im Rinnenbehaelter der VEGAS-Versuchshalle an der Universitaet Stuttgart Untersuchungen mit realen Teeroel-Schadensherden zu einigen der grundlegenden Fragestellungen in Bezug auf 'Plume-management'-Technologien durchzufuehren und so wichtige Grundlagenkenntnisse fuer die Entwicklung neuer bzw. verbesserter Verfahren zu liefern. Die Schadstofffreisetzung, die Moeglichkeiten eines

  13. Barriers to the free diffusion of proteins and lipids in the plasma membrane. (United States)

    Trimble, William S; Grinstein, Sergio


    Biological membranes segregate into specialized functional domains of distinct composition, which can persist for the entire life of the cell. How separation of their lipid and (glyco)protein components is generated and maintained is not well understood, but the existence of diffusional barriers has been proposed. Remarkably, the physical nature of such barriers and the manner whereby they impede the free diffusion of molecules in the plane of the membrane has rarely been studied in depth. Moreover, alternative mechanisms capable of generating membrane inhomogeneity are often disregarded. Here we describe prototypical biological systems where membrane segregation has been amply documented and discuss the role of diffusional barriers and other processes in the generation and maintenance of their structural and functional compartmentalization.

  14. Near barrier scattering of 8He on 208Pb

    Directory of Open Access Journals (Sweden)

    Marquínez-Durán G.


    Full Text Available The exotic nucleus 8He is investigated by means of the measurement of the angular distributions of the elastic channel and the 6He and 4He fragment yields produced in the collision with a 208Pb target at two energies around the Coulomb barrier, 16 and 22 MeV. The experiment was performed at the GANIL-SPIRAL facility, with the aim of extracting information about the structure of 8He and the relevant reaction mechanisms. In this contribution, details of the experimental setup and preliminary data on elastic cross sections are reported.

  15. Use of a geomembrane steel sheet pile verticle barrier to curtail organic seepage

    Energy Technology Data Exchange (ETDEWEB)

    Guglielmetti, J.L.; Butler, P.B. [DuPont Environmental Remediation Services, Wilmington, DE (United States)


    At a Superfund site in Delaware, contaminated groundwater, seeping out of a riverbank, produced a visible sheen on the river. As part of an emergency response action, a geomembrane steel sheet pile vertical barrier system was installed to contain the sheen and contaminated soil and sediments. The response action presented an engineering challenge due to the close proximity manufacturing facilities, steep riverbank slopes, tidal fluctuations, high velocity river flow, and underground and overhead interferences. A unique vertical containment barrier was developed to stabilize the riverbank slope, curtail sheens on the river, and prevent groundwater mounding behind the vertical barrier. In addition, the cost-effective vertical barrier enables natural chemical and biological processes to contain the organic seepage without requiring a groundwater extraction system.

  16. Cultural barriers associated with large gene frequency differences among Italian populations. (United States)

    Barbujani, G; Vian, P; Fabbris, L


    Analysis of geographic variation for eight red cell markers in Italy shows significant spatial structure for most alleles. Effective population sizes estimated from FST values at these loci are much smaller than those predicted from data on consanguineous marriage, suggesting the presence of factors (presumably barriers) that have reduced gene flow and enhanced the evolutionary weight of genetic drift. Most regions of sharp gene frequency change correspond to geographic and linguistic barriers. Two allele frequencies are significantly correlated with measures of linguistic differentiation but not with indexes describing broad religious and social attitudes. The similarity between patterns of genetic and linguistic variation in Italy, also observed in a previous study, suggests that in specific areas linguistic diversity has acted as a biological barrier constraining mating, dispersal, or both. There is no evidence for a similar role of other extent cultural barriers.

  17. On the pH dependence of electrochemical proton transfer barriers

    DEFF Research Database (Denmark)

    Rossmeisl, Jan; Chan, Karen; Skulason, Egill


    The pH dependence of rate of the hydrogen evolution/oxidation reaction HER/HOR is investigated. Based on thermodynamic considerations, a possible explanation to the low exchange current for hydrogen reactions in alkaline is put forward. We propose this effect to be a consequence of the change in ...... in experiments of good catalysts such as Pt. In such catalysts, the enthalpy barrier of 0.1-0.2. eV of the rate-determining step does not come from any of the surface reactions (Volmer, Tafel or Heyrovsky) but instead from the proton transfer into the outer Helmholtz layer.......The pH dependence of rate of the hydrogen evolution/oxidation reaction HER/HOR is investigated. Based on thermodynamic considerations, a possible explanation to the low exchange current for hydrogen reactions in alkaline is put forward. We propose this effect to be a consequence of the change...... environment in the double layer region. The entropic barrier can be rate determining only when the surface catalysis is fast. Therefore the effect of pH is most pronounced on good catalysts and for fast reactions. This entropic barrier is also in a good agreement with the unusually low prefactor measured...

  18. Finite-time barriers to front propagation in two-dimensional fluid flows

    CERN Document Server

    Mahoney, John R


    Recent theoretical and experimental investigations have demonstrated the role of certain invariant manifolds, termed burning invariant manifolds (BIMs), as one-way dynamical barriers to reaction fronts propagating within a flowing fluid. These barriers form one-dimensional curves in a two-dimensional fluid flow. In prior studies, the fluid velocity field was required to be either time-independent or time-periodic. In the present study, we develop an approach to identify prominent one-way barriers based only on fluid velocity data over a finite time interval, which may have arbitrary time-dependence. We call such a barrier a burning Lagrangian coherent structure (bLCS) in analogy to Lagrangian coherent structures (LCSs) commonly used in passive advection. Our approach is based on the variational formulation of LCSs using curves of stationary "Lagrangian shear", introduced by Farazmand, Blazevski, and Haller [Physica D 278-279, 44 (2014)] in the context of passive advection. We numerically validate our techniqu...

  19. Potential problems with environmental sound barriers when used in mitigating surface transportation noise. (United States)

    Arenas, Jorge P


    The public, increasingly well-informed about the problem of excessive noise, is taking actions for the development of new transport infrastructure projects and improvement of existing infrastructure. In addition, many countries have implemented mandatory Environmental Impact Assessment procedures. As a result, the construction of sound barriers has become a common measure, which can be used by an agency to mitigate potentially significant noise impacts. A sound barrier, eventually, will become part of the surrounding landscape and could be a cause of impact for ecosystems, the road users and those who live alongside the road. Basically, this article discusses these potential effects in the context of environmental assessment procedures. In addition, results of a pilot survey conducted at a residential area affected by the construction of a barrier are presented. Although most residents felt that sleeping conditions improved after the barrier was built, most important negative reactions are the loss of sunlight and visual impact.

  20. Near-barrier Fusion and Breakup/Transfer induced by Weakly Bound and Exotic Halo Nuclei

    CERN Document Server

    Beck, C


    The influence on the fusion process of coupling to collective degrees of freedom has been explored. The significant enhancement of the fusion cross section at sub-barrier energies was compared to predictions of one-dimensional barrier penetration models. This was understood in terms of the dynamical processes arising from strong couplings to collective inelastic excitations of the target and projectile. However, in the case of reactions where at least one of the colliding nuclei has a sufficiently low binding energy, for breakup to become an important process, conflicting model predictions and experimental results have been reported in the literature. Excitation functions for sub- and near-barrier total (complete + incomplete) fusion cross sections have been measured for the $^{6,7}$Li+$^{59}$Co reactions. Elastic scattering as well as breakup/transfer yields have also been measured at several incident energies. Results of Continuum-Discretized Coupled-Channel ({\\sc Cdcc}) calculations describe reasonably wel...

  1. Reaction-Diffusion in the NEURON Simulator

    Directory of Open Access Journals (Sweden)

    Robert A. McDougal


    Full Text Available In order to support research on the role of cell biological principles (genomics, proteomics, signaling cascades and reaction dynamics on the dynamics of neuronal response in health and disease, NEURON has developed a Reaction-Diffusion (rxd module in Python which provides specification and simulation for these dynamics, coupled with the electrophysiological dynamics of the cell membrane. Arithmetic operations on species and parameters are overloaded, allowing arbitrary reaction formulas to be specified using Python syntax. These expressions are then transparently compiled into bytecode that uses NumPy for fast vectorized calculations. At each time step, rxd combines NEURON's integrators with SciPy’s sparse linear algebra library.

  2. Reaction-diffusion in the NEURON simulator. (United States)

    McDougal, Robert A; Hines, Michael L; Lytton, William W


    In order to support research on the role of cell biological principles (genomics, proteomics, signaling cascades and reaction dynamics) on the dynamics of neuronal response in health and disease, NEURON's Reaction-Diffusion (rxd) module in Python provides specification and simulation for these dynamics, coupled with the electrophysiological dynamics of the cell membrane. Arithmetic operations on species and parameters are overloaded, allowing arbitrary reaction formulas to be specified using Python syntax. These expressions are then transparently compiled into bytecode that uses NumPy for fast vectorized calculations. At each time step, rxd combines NEURON's integrators with SciPy's sparse linear algebra library.

  3. Atom addition reactions in interstellar ice analogues

    CERN Document Server

    Linnartz, Harold; Fedoseev, Gleb


    This review paper summarizes the state-of-the-art in laboratory based interstellar ice chemistry. The focus is on atom addition reactions, illustrating how water, carbon dioxide and methanol can form in the solid state at astronomically relevant temperatures, and also the formation of more complex species such as hydroxylamine, an important prebiotic molecule, and glycolaldehyde, the smallest sugar, is discussed. These reactions are particularly relevant during the dark ages of star and planet formation, i.e., when the role of UV light is restricted. A quantitative characterization of such processes is only possible through dedicated laboratory studies, i.e., under full control of a large set of parameters such as temperature, atom-flux, and ice morphology. The resulting numbers, physical and chemical constants, e.g., barrier heights, reaction rates and branching ratios, provide information on the molecular processes at work and are needed as input for astrochemical models, in order to bridge the timescales t...

  4. Tunneling without barriers with gravity

    CERN Document Server

    Kanno, Sugumi; Soda, Jiro


    We consider the vacuum decay of the flat Minkowski space to an anti-de Sitter space. We find a one-parameter family of potentials that allow exact, analytical instanton solutions describing tunneling without barriers in the presence of gravity. In the absence of gravity such instantons were found and discussed by Lee and Weinberg more than a quarter of a century ago. The bounce action is also analytically computed. We discuss possible implications of these new instantons to cosmology in the context of the string theory landscape.

  5. Quantum Transition State Theory for proton transfer reactions in enzymes

    CERN Document Server

    Bothma, Jacques P; McKenzie, Ross H


    We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that quantum tunneling below the energy barrier associated with the transition state significantly enhances the reaction rate in many enzymes. We use a path integral approach which provides a general framework to understand tunneling in a quantum system which interacts with an environment at non-zero temperature. Here the quantum system is the active site of the enzyme and the environment is the surrounding protein and water. Tunneling well below the barrier only occurs for temperatures less than a temperature $T_0$ which is determined by the curvature of potential energy surface near the top of the barrier. We argue that for most enzymes this temperature is less than room temperature. For physically reasonable parameters quantum transition state theory gives a quantitative descr...

  6. Late reaction to ustekinumab infusion

    Directory of Open Access Journals (Sweden)

    Marina Resener Morais


    Full Text Available Psoriasis is a chronic inflammatory disease that directly affects the quality of life. Biologics are prescribed for patients unresponsive to conventional treatments and with severe forms of the disease. Ustekinumab is a fully human monoclonal antibody against the p40 subunit of interleukins 12/23 that is being used with satisfactory responses, achieving an improvement in the baseline Psoriasis Area and Severity Index of approximately 75% after 12 weeks of treatment. It has few side effects, including grater susceptibility to infections and development of reactions to the drug. Our report discusses a case of a cutaneous reaction to the use of ustekinumab in a 27 year-old male patient after the third dose of the medication. No similar case has been reported in the literature.

  7. Hydrologic characterization of the Fry Canyon, Utah site prior to field demonstration of reactive chemical barriers to control radionuclide and trace-element contamination in ground water

    Energy Technology Data Exchange (ETDEWEB)

    Naftz, D.L.; Freethey, G.W. [Geological Survey, Salt Lake City, UT (United States); Davis, J.A. [Geological Survey, Menlo Park, CA (United States)] [and others


    The Fry Canyon Site in southeastern Utah has been selected as a long term demonstration site to assess the performance of selected reaction barrier technologies for the removal of uranium and other trace elements from ground water. Objectives include site characterization and evaluation of barrier technologies.

  8. Structural Biology Fact Sheet (United States)

    ... Home > Science Education > Structural Biology Fact Sheet Structural Biology Fact Sheet Tagline (Optional) Middle/Main Content Area What is structural biology? Structural biology is a field of science focused ...

  9. Westinghouse thermal barrier coatings development

    Energy Technology Data Exchange (ETDEWEB)

    Goedjen, J.G.; Wagner, G. [Westinghouse Electric Corp., Orlando, FL (United States)


    Westinghouse, in conjunction with the Department of Energy and Oak Ridge National Laboratory, has embarked upon a program for the development of advanced thermal barrier coatings for industrial gas turbines. Development of thermal barrier coatings (TBC`s) for industrial gas turbines has relied heavily on the transfer of technology from the aerospace industry. Significant differences in the time/temperature/stress duty cycles exist between these two coating applications. Coating systems which perform well in aerospace applications may not been optimized to meet power generation performance requirements. This program will focus on development of TBC`s to meet the specific needs of power generation applications. The program is directed at developing a state-of-the-art coating system with a minimum coating life of 25,000 hours at service temperatures required to meet increasing operating efficiency goals. Westinghouse has assembled a team of university and industry leaders to accomplish this goal. Westinghouse will coordinate the efforts of all program participants. Chromalloy Turbine Technologies, Inc. and Sermatech International, Inc. will be responsible for bond coat and TBC deposition technology. Praxair Specialty Powders, Inc. will be responsible for the fabrication of all bond coat and ceramic powders for the program. Southwest Research Institute will head the life prediction modelling effort; they will also be involved in coordinating nondestructive evaluation (NDE) efforts. Process modelling will be provided by the University of Arizona.

  10. Overcoming Barriers in Unhealthy Settings

    Directory of Open Access Journals (Sweden)

    Michael K. Lemke


    Full Text Available We investigated the phenomenon of sustained health-supportive behaviors among long-haul commercial truck drivers, who belong to an occupational segment with extreme health disparities. With a focus on setting-level factors, this study sought to discover ways in which individuals exhibit resiliency while immersed in endemically obesogenic environments, as well as understand setting-level barriers to engaging in health-supportive behaviors. Using a transcendental phenomenological research design, 12 long-haul truck drivers who met screening criteria were selected using purposeful maximum sampling. Seven broad themes were identified: access to health resources, barriers to health behaviors, recommended alternative settings, constituents of health behavior, motivation for health behaviors, attitude toward health behaviors, and trucking culture. We suggest applying ecological theories of health behavior and settings approaches to improve driver health. We also propose the Integrative and Dynamic Healthy Commercial Driving (IDHCD paradigm, grounded in complexity science, as a new theoretical framework for improving driver health outcomes.

  11. PWM Converter Power Density Barriers (United States)

    Kolar, Johann W.; Drofenik, Uwe; Biela, Juergen; Heldwein, Marcelo; Ertl, Hans; Friedli, Thomas; Round, Simon

    Power density of power electronic converters has roughly doubled every 10 years since 1970. Behind this trajectory is the continuous advancement of power semiconductor devices, which has increased the converter switching frequencies by a factor of 10 every decade. However, today's cooling concepts and passive components are major barriers for a continuation of this trend. To identify such technological barriers, this paper investigates the volume of the cooling system and passive components as a function of the switching frequency for power electronic converters and determines the switching frequency that minimizes the total volume. A power density limit of 28kW/dm3 at 300kHz is calculated for an isolated DC-DC converter, 44kW/dm3 at 820kHz for a three-phase unity power factor PWM rectifier, and 26kW/dm3 at 21kHz for a sparse matrix converter. For single-phase AC-DC conversion a general limit of 35kW/dm3 results from the DC link capacitor. These power density limits highlight the need to broaden the scope of power electronics research to include cooling systems, high frequency electromagnetics, interconnection and packaging technology, and multi-domain modelling and simulation to ensure further advancement along the power density trajectory.

  12. Barriers to medical error reporting

    Directory of Open Access Journals (Sweden)

    Jalal Poorolajal


    Full Text Available Background: This study was conducted to explore the prevalence of medical error underreporting and associated barriers. Methods: This cross-sectional study was performed from September to December 2012. Five hospitals, affiliated with Hamadan University of Medical Sciences, in Hamedan,Iran were investigated. A self-administered questionnaire was used for data collection. Participants consisted of physicians, nurses, midwives, residents, interns, and staffs of radiology and laboratory departments. Results: Overall, 50.26% of subjects had committed but not reported medical errors. The main reasons mentioned for underreporting were lack of effective medical error reporting system (60.0%, lack of proper reporting form (51.8%, lack of peer supporting a person who has committed an error (56.0%, and lack of personal attention to the importance of medical errors (62.9%. The rate of committing medical errors was higher in men (71.4%, age of 50-40 years (67.6%, less-experienced personnel (58.7%, educational level of MSc (87.5%, and staff of radiology department (88.9%. Conclusions: This study outlined the main barriers to reporting medical errors and associated factors that may be helpful for healthcare organizations in improving medical error reporting as an essential component for patient safety enhancement.

  13. A double barrier memristive device (United States)

    Hansen, M.; Ziegler, M.; Kolberg, L.; Soni, R.; Dirkmann, S.; Mussenbrock, T.; Kohlstedt, H.


    We present a quantum mechanical memristive Nb/Al/Al2O3/NbxOy/Au device which consists of an ultra-thin memristive layer (NbxOy) sandwiched between an Al2O3 tunnel barrier and a Schottky-like contact. A highly uniform current distribution for the LRS (low resistance state) and HRS (high resistance state) for areas ranging between 70 μm2 and 2300 μm2 were obtained, which indicates a non-filamentary based resistive switching mechanism. In a detailed experimental and theoretical analysis we show evidence that resistive switching originates from oxygen diffusion and modifications of the local electronic interface states within the NbxOy layer, which influences the interface properties of the Au (Schottky) contact and of the Al2O3 tunneling barrier, respectively. The presented device might offer several benefits like an intrinsic current compliance, improved retention and no need for an electric forming procedure, which is especially attractive for possible applications in highly dense random access memories or neuromorphic mixed signal circuits.

  14. Relativistic Double Barrier Problem with Three Sub-Barrier Transmission Resonance Regions

    CERN Document Server

    Alhaidari, A D; Jellal, A


    We obtain exact scattering solutions of the Dirac equation in 1+1 dimensions for a double square barrier vector potential. The potential floor between the two barriers is higher than 2mc^2 whereas the top of the barriers is at least 2mc^2 above the floor. The relativistic version of the conventional double barrier transmission resonance is obtained for energies within + or - mc^2 from the height of the barriers. However, we also find two more (sub-barrier) transmission resonance regions below the conventional one. Both are located within the two Klein energy zones and characterized by resonances that are broader than the conventional ones.

  15. Determining Annealing Temperatures for Polymerase Chain Reaction (United States)

    Porta, Angela R.; Enners, Edward


    The polymerase chain reaction (PCR) is a common technique used in high school and undergraduate science teaching. Students often do not fully comprehend the underlying principles of the technique and how optimization of the protocol affects the outcome and analysis. In this molecular biology laboratory, students learn the steps of PCR with an…

  16. Polymerase Chain Reaction for Educational Settings. (United States)

    Garrison, Stephen J.; dePamphillis, Claude


    Suggests the incorporation of the Polymerase Chain Reaction (PCR) technique into high school and college biology laboratories. Discusses the following sections: (1) current PCR applications; (2) PCR technique; (3) Manual and Machine PCR; (4) Manual PCR Preparations and Procedure; (5) Materials, Supplies, and Recipes; (6) Primer Selection; and (7)…

  17. Magnetic field effects on photosynthetic reactions

    NARCIS (Netherlands)

    Liu, Yan


    Although the influence of magnetic fields on the rates and product yields of a host of chemical reactions are well documented and can be understood in the framework of the Radical Pair Mechanism (RPM), it has so far proved impossible to demonstrate convincingly a biological RPM effect. In this work

  18. Simulating Biological and Non-Biological Motion (United States)

    Bruzzo, Angela; Gesierich, Benno; Wohlschlager, Andreas


    It is widely accepted that the brain processes biological and non-biological movements in distinct neural circuits. Biological motion, in contrast to non-biological motion, refers to active movements of living beings. Aim of our experiment was to investigate the mechanisms underlying mental simulation of these two movement types. Subjects had to…

  19. A Brief Introduction to Chinese Biological Biological

    Institute of Scientific and Technical Information of China (English)


    Chinese Biological Abstracts sponsored by the Library, the Shanghai Institutes for Biological Sciences, the Biological Documentation and Information Network, all of the Chinese Academy of Sciences, commenced publication in 1987 and was initiated to provide access to the Chinese information in the field of biology.

  20. Remarks on the fission barriers of super-heavy nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, S. [GSI Helmholtzzentrum fuer Schwerionenforschung, Darmstadt (Germany); Goethe-Universitaet Frankfurt, Institut fuer Physik, Frankfurt (Germany); Heinz, S.; Mann, R.; Maurer, J.; Muenzenberg, G.; Barth, W.; Dahl, L.; Kindler, B.; Kojouharov, I.; Lang, R.; Lommel, B.; Runke, J.; Scheidenberger, C.; Tinschert, K. [GSI Helmholtzzentrum fuer Schwerionenforschung, Darmstadt (Germany); Antalic, S. [Comenius University, Department of Nuclear Physics and Biophysics, Bratislava (Slovakia); Eberhardt, K.; Thoerle-Pospiech, P.; Trautmann, N. [Johannes Gutenberg-Universitaet Mainz, Mainz (Germany); Grzywacz, R. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of Tennessee, Knoxville, TN (United States); Hamilton, J.H. [Vanderbilt University, Department of Physics and Astronomy, Nashville, TN (United States); Henderson, R.A.; Kenneally, J.M.; Moody, K.J.; Shaughnessy, D.A.; Stoyer, M.A. [Lawrence Livermore National Laboratory, Livermore, CA (United States); Miernik, K. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of Warsaw, Warsaw (Poland); Miller, D. [University of Tennessee, Knoxville, TN (United States); Morita, K. [RIKEN Nishina Center for Accelerator-Based Science, Wako, Saitama (Japan); Nishio, K. [Japan Atomic Energy Agency, Tokai, Ibaraki (Japan); Popeko, A.G.; Yeremin, A.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Roberto, J.B.; Rykaczewski, K.P. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Uusitalo, J. [University of Jyvaeskylae, Department of Physics, Jyvaeskylae (Finland)


    Shell-correction energies of super-heavy nuclei are approximated by using Q{sub α} values of measured decay chains. Five decay chains were analyzed, which start at the isotopes {sup 285}Fl, {sup 294}118, {sup 291}Lv, {sup 292}Lv and {sup 293}Lv. The data are compared with predictions of macroscopic-microscopic models. Fission barriers are estimated that can be used to eliminate uncertainties in partial fission half-lives and in calculations of evaporation-residue cross-sections. In that calculations, fission probability of the compound nucleus is a major factor contributing to the total cross-section. The data also provide constraints on the cross-sections of capture and quasi-fission in the entrance channel of the fusion reaction. Arguments are presented that fusion reactions for synthesis of isotopes of elements 118 and 120 may have higher cross-sections than assumed so far. (orig.)

  1. Ceramic thermal barrier coatings for gas turbine engines (United States)

    Bratton, R. J.; Lau, S. K.; Andersson, C. A.; Lee, S. Y.


    The results of studies concerning the high temperature corrosion resistance of ZrO2-Y2O3, ZrO2-MgO, and Ca2SiO4 plasma-sprayed coatings, which may be used as gas turbine engine thermal barriers, are reported. The coatings were evaluated in atmospheric burner rig and pressurized passage tests, using GT No. 2 fuel in pure form and with sodium, sulfur and vanadium corrosive impurities doping. It is found that, while the coatings performed well in both pressurized passage and burner rig tests with pure fuel chemical reactions between the ceramic coatings and combustion gases/condensates resulted in coating degradation with impure fuels. Chemical reactions between the ceramic coatings and vanadium compounds played a critical role in coating degradation.


    Energy Technology Data Exchange (ETDEWEB)



    In May of 2004, the U.S. Department of Energy (DOE) Richland and Fluor Hanford requested technical assistance from DOE Headquarters EM-23 to provide a team of technical experts to evaluate likely chemical/biological amendments for mending the In Situ Redox Manipulation (ISRM) Barrier in the 100-D Area of the Hanford Site. This request was a follow-on to an earlier request for assistance regarding the cause of chromium (Cr) breakthrough and recommendations for mending the barrier (March 2004 workshop). This report provides written documentation of the team's findings and recommendations. In 1995, a plume of dissolved hexavalent chromium [Cr(VI)] was discovered along the Columbia River shoreline and in the 100-D Area. Between 1999 and 2003, a reactive barrier using the ISRM technology, was installed at a distance of 680 meters along the river to reduce the Cr(VI) in the groundwater. The ISRM technology creates a treatment zone within the aquifer by injection of sodium dithionite, a strong reducing agent that scavenges dissolved oxygen (DO) from the aquifer and reduces ferric iron [Fe(III)], related metals, and oxy-ions. Bench-scale and field-scale treatability tests were conducted to demonstrate proof-of principle and to estimate barrier longevity, calculated to be in excess of twenty years. However, several years after initial and secondary treatment, groundwater in approximately 17 wells has been found to contain elevated Cr concentrations. The March 2004 technical assistance team (TAT) identified potential causes of Cr breakthrough as likely related to physical and chemical heterogeneity within the aquifer (including loss of reductive capacity within preferential flow paths) and the presence of other oxidants (DO and nitrate) significantly affecting the reductive capacity of the treated aquifer. These aquifer characteristics may limit the ability of alternative amendments to extend the reducing capacity of the barrier. A 2001 Bechtel Hanford report and

  3. Autistic barriers in the psychoanalysis of borderline adults. (United States)

    Cohen, D; Jay, S M


    The authors discuss Frances Tustin's work on childhood autism in order to clarify the nature and protective function of autistic barriers in adult patients who present challenging resistances in treatment. Tustin's thesis is that childhood autism constitutes a massive formation of avoidance reactions that develop in infancy to ward off traumatic awareness of bodily separateness. She describes two forms of childhood pathology that may develop: the encapsulated child who defends against all 'not me' experience by means of self-generated bodily sensations that augment the illusion of complete bodily continuity with the mother; and the entangled child who generates a protective illusion of being enfolded inside the body of the mother to minimise the experience of separateness. The transference resistances of borderline adults can be categorised according to Tustin's typology of encapsulation and entanglement. Clinical material is presented from the analyses of two borderline patients, one encapsulated and the other entangled. Despite seemingly different transference manifestations, both belong to the category of autistic barriers inasmuch as they ward off awareness of separation-induced injury to the primal self. The countertransference difficulties that the analyst encounters with patients who employ autistic barriers are discussed and treatment issues are reviewed.

  4. The Dark Matter of Biology. (United States)

    Ross, Jennifer L


    The inside of the cell is full of important, yet invisible species of molecules and proteins that interact weakly but couple together to have huge and important effects in many biological processes. Such "dark matter" inside cells remains mostly hidden, because our tools were developed to investigate strongly interacting species and folded proteins. Example dark-matter species include intrinsically disordered proteins, posttranslational states, ion species, and rare, transient, and weak interactions undetectable by biochemical assays. The dark matter of biology is likely to have multiple, vital roles to regulate signaling, rates of reactions, water structure and viscosity, crowding, and other cellular activities. We need to create new tools to image, detect, and understand these dark-matter species if we are to truly understand fundamental physical principles of biology.

  5. Determination of the fission barrier height in fission of heavy radioactive beams induced by the (d,p)-transfer

    CERN Multimedia

    A theoretical framework is described, allowing to determine the fission barrier height using the observed cross sections of fission induced by the (d,p)-transfer with accuracy, which is not achievable in another type of low-energy fission of neutron-deficient nuclei, the $\\beta$-delayed fission. The primary goal is to directly determine the fission barrier height of proton-rich fissile nuclei, preferably using the radio-active beams of isotopes of odd elements, and thus confirm or exclude the low values of fission barrier heights, typically extracted using statistical calculations in the compound nucleus reactions at higher excitation energies. Calculated fission cross sections in transfer reactions of the radioactive beams show sufficient sensitivity to fission barrier height. In the probable case that fission rates will be high enough, mass asymmetry of fission fragments can be determined. Results will be relevant for nuclear astrophysics and for production of super-heavy nuclei. Transfer induced fission of...

  6. Identification of Key Barriers in Workforce Development

    Energy Technology Data Exchange (ETDEWEB)



    This report documents the identification of key barriers in the development of an adequate national security workforce as part of the National Security Preparedness Project, being performed under a Department of Energy/National Nuclear Security Administration grant. Many barriers exist that prevent the development of an adequate number of propertly trained national security personnel. Some barriers can be eliminated in a short-term manner, whereas others will involve a long-term strategy that takes into account public policy.

  7. FDI report on adverse reactions to resin-based materials. (United States)

    Fan, P L; Meyer, D M


    Resin-based restorative materials are considered safe for the vast majority of dental patients. Although constituent chemicals such as monomers, accelerators and initiators can potentially leach out of cured resin-based materials after placement, adverse reactions to these chemicals are rare and reaction symptoms commonly subside after removal of the materials. Dentists should be aware of the rare possibility that patients could have adverse reactions to constituents of resin-based materials and be vigilant in observing any adverse reactions after restoration placement. Dentists should also be cognisant of patient complaints about adverse reactions that may result from components of resin-based materials. To minimise monomer leaching and any potential risk of dermatological reactions, resin-based materials should be adequately cured. Dental health care workers should avoid direct skin contact with uncured resin-based materials. Latex and vinyl gloves do not provide adequate barrier protection to the monomers in resin-based materials.

  8. Altered permeability barrier structure in cholesteatoma matrix

    DEFF Research Database (Denmark)

    Svane-Knudsen, Viggo; Halkier-Sørensen, Lars; Rasmussen, Gurli


    The stratum corneum of the cholesteatoma epithelium comprises the greater part of the cholesteatoma matrix. The permeability barrier that militates against diffusion and penetration of infectious and toxic agents into and through the epithelium is situated here. The multiple long sheets of lamellar...... lipid structures filling the intercellular spaces mainly control the barrier function. The barrier in cholesteatoma epithelium is several times thicker than in unaffected skin but presents distinctive features of a defective barrier as seen in other scaling skin diseases. The intercellular spaces appear...

  9. Barriers Approach to Innovation in Academic Libraries

    Directory of Open Access Journals (Sweden)

    Fu-Hsuan Chuang


    Full Text Available Innovation in academic libraries is not a brand new issue. Academic libraries can benefit from successful innovation, since innovation is a key contributor to gaining and sustaining competitive advantage for survival. Building on two case studies, 28 participants from leadership teams to practitioners are involved, the qualitative findings identified the specific two types of barriers that academic libraries face by applying a barriers approach to innovation, that’s, environmental and organizational barriers. Especially, seven dimensions of two types of barriers to innovation are found.

  10. Industrial systems biology. (United States)

    Otero, José Manuel; Nielsen, Jens


    The chemical industry is currently undergoing a dramatic change driven by demand for developing more sustainable processes for the production of fuels, chemicals, and materials. In biotechnological processes different microorganisms can be exploited, and the large diversity of metabolic reactions represents a rich repository for the design of chemical conversion processes that lead to efficient production of desirable products. However, often microorganisms that produce a desirable product, either naturally or because they have been engineered through insertion of heterologous pathways, have low yields and productivities, and in order to establish an economically viable process it is necessary to improve the performance of the microorganism. Here metabolic engineering is the enabling technology. Through metabolic engineering the metabolic landscape of the microorganism is engineered such that there is an efficient conversion of the raw material, typically glucose, to the product of interest. This process may involve both insertion of new enzymes activities, deletion of existing enzyme activities, but often also deregulation of existing regulatory structures operating in the cell. In order to rapidly identify the optimal metabolic engineering strategy the industry is to an increasing extent looking into the use of tools from systems biology. This involves both x-ome technologies such as transcriptome, proteome, metabolome, and fluxome analysis, and advanced mathematical modeling tools such as genome-scale metabolic modeling. Here we look into the history of these different techniques and review how they find application in industrial biotechnology, which will lead to what we here define as industrial systems biology.

  11. Energetics, transition states, and intrinsic reaction coordinates for reactions associated with O(3P) processing of hydrocarbon materials (United States)

    Yan, Tianying; Hase, William L.; Doubleday, Charles


    Electronic structure calculations based on multiconfiguration wave functions are used to investigate a set of archetypal reactions relevant to O(3P) processing of hydrocarbon molecules and surfaces. These include O(3P) reactions with methane and ethane to give OH plus methyl or ethyl radicals, O(3P)+ethane to give CH3O+CH3, and secondary reactions of the OH product radical with ethane and the ethyl radical. Geometry optimization is carried out with CASSCF/cc-pVTZ for all reactions, and with CASPT2/cc-pVTZ for O(3P)+methane/ethane. Single-point energy corrections are applied with CASPT2, CASPT3, and MRCI+Q with the cc-pVTZ and cc-pVQZ basis sets, and the energies extrapolated to the complete basis set limit (CBL). Where comparison of computed barriers and energies of reaction with experiment is possible, the agreement is good to excellent. The best agreement (within experimental error) is found for MRCI+Q/CBL applied to O(3P)+methane. For the other reactions, CASPT2/CBL and MRCI+Q/CBL predictions differ from experiment by 1-5 kcal/mol for 0 K enthalpies of reaction, and are within 1 kcal/mol of the best-estimate experimental range of 0 K barriers for O(3P)+ethane and OH+ethane. The accuracy of MRCI+Q/CBL is limited mainly by the quality of the active space. CASPT2/CBL barriers are consistently lower than MRCI+Q/CBL barriers with identical reference spaces.

  12. Cyclodextrins, blood-brain barrier, and treatment of neurological diseases. (United States)

    Vecsernyés, Miklós; Fenyvesi, Ferenc; Bácskay, Ildikó; Deli, Mária A; Szente, Lajos; Fenyvesi, Éva


    Biological barriers are the main defense systems of the homeostasis of the organism and protected organs. The blood-brain barrier (BBB), formed by the endothelial cells of brain capillaries, not only provides nutrients and protection to the central nervous system but also restricts the entry of drugs, emphasizing its importance in the treatment of neurological diseases. Cyclodextrins are increasingly used in human pharmacotherapy. Due to their favorable profile to form hydrophilic inclusion complexes with poorly soluble active pharmaceutical ingredients, they are present as excipients in many marketed drugs. Application of cyclodextrins is widespread in formulations for oral, parenteral, nasal, pulmonary, and skin delivery of drugs. Experimental and clinical data suggest that cyclodextrins can be used not only as excipients for centrally acting marketed drugs like antiepileptics, but also as active pharmaceutical ingredients to treat neurological diseases. Hydroxypropyl-β-cyclodextrin received orphan drug designation for the treatment of Niemann-Pick type C disease. In addition to this rare lysosomal storage disease with neurological symptoms, experimental research revealed the potential therapeutic use of cyclodextrins and cyclodextrin nanoparticles in neurodegenerative diseases, stroke, neuroinfections and brain tumors. In this context, the biological effects of cyclodextrins, their interaction with plasma membranes and extraction of different lipids are highly relevant at the level of the BBB.

  13. Transcriptome analysis of the ependymal barrier during murine neurocysticercosis

    Directory of Open Access Journals (Sweden)

    Mishra Pramod


    Full Text Available Abstract Background Central nervous system (CNS barriers play a pivotal role in the protection and homeostasis of the CNS by enabling the exchange of metabolites while restricting the entry of xenobiotics, blood cells and blood-borne macromolecules. While the blood–brain barrier and blood-cerebrospinal fluid barrier (CSF control the interface between the blood and CNS, the ependyma acts as a barrier between the CSF and parenchyma, and regulates hydrocephalic pressure and metabolic toxicity. Neurocysticercosis (NCC is an infection of the CNS caused by the metacestode (larva of Taenia solium and a major cause of acquired epilepsy worldwide. The common clinical manifestations of NCC are seizures, hydrocephalus and symptoms due to increased intracranial pressure. The majority of the associated pathogenesis is attributed to the immune response against the parasite. The properties of the CNS barriers, including the ependyma, are affected during infection, resulting in disrupted homeostasis and infiltration of leukocytes, which correlates with the pathology and disease symptoms of NCC patients. Results In order to characterize the role of the ependymal barrier in the immunopathogenesis of NCC, we isolated ependymal cells using laser capture microdissection from mice infected or mock-infected with the closely related parasite Mesocestoides corti, and analyzed the genes that were differentially expressed using microarray analysis. The expression of 382 genes was altered. Immune response-related genes were verified by real-time RT-PCR. Ingenuity Pathway Analysis (IPA software was used to analyze the biological significance of the differentially expressed genes, and revealed that genes known to participate in innate immune responses, antigen presentation and leukocyte infiltration were affected along with the genes involved in carbohydrate, lipid and small molecule biochemistry. Further, MHC class II molecules and chemokines, including CCL12, were found

  14. Elastic scattering of 17O ions from 58Ni at near-barrier energies

    Directory of Open Access Journals (Sweden)

    Torresi D.


    Full Text Available Elastic scattering has been studied for the collisions induced by 17O on 58Ni target at energies around and above the Coulomb barrier. The elastic scattering angular distributions were measured for several energies and were analyzed within the framework of the optical model to obtain total reaction cross sections. The reaction cross-sections of the tightly bound 17O were compared with those of weakly bound 17F on the same targets in order to investigate the effects of the low binding energy in the reaction dynamics.

  15. Elastic scattering of 17O ions from 58Ni at near-barrier energies (United States)

    Torresi, D.; Strano, E.; Mazzocco, M.; Boiano, A.; Boiano, C.; Di Meo, P.; Guglielmetti, A.; La Commara, M.; Manea, C.; Nicoletto, M.; Parascandolo, C.; Parascandolo, L.; Pierroutsakou, D.; Sandoli, M.; Signorini, C.; Soramel, F.; Toniolo, N.; Grebosz, J.; Filipescu, D.; Gheorghe, A.; Glodariu, T.; Stroe, L.; Miyatake, H.; Watanabe, Y.; Jeong, S.; Kim, Y. H.; Pakou, A.; Sgouros, O.; Soukeras, V.; Zerva, K.


    Elastic scattering has been studied for the collisions induced by 17O on 58Ni target at energies around and above the Coulomb barrier. The elastic scattering angular distributions were measured for several energies and were analyzed within the framework of the optical model to obtain total reaction cross sections. The reaction cross-sections of the tightly bound 17O were compared with those of weakly bound 17F on the same targets in order to investigate the effects of the low binding energy in the reaction dynamics.

  16. Pratt & Whitney thermal barrier coatings

    Energy Technology Data Exchange (ETDEWEB)

    Bornstein, N. [United Technologies Research Center, East Hartford, CT (United States); Marcin, J. [Pratt & Whitney Aircraft Co., East Hartford, CT (United States)


    The objective of the Advanced Turbine Systems (ATS) Program is to develop ultra-high efficient, environmentally superior, and cost competitive gas turbine systems. The operating profiles of these industrial gas turbines are long, less cyclic with fewer transients-compared with those for aircraft gas turbine engines. Therefore, creep rather than thermal fatigue, becomes primary life-limiting for hot section components. Thermal barrier coatings (TBCs) will be used to achieve the objectives of the program. TBCs allow surface temperatures to increase without compromising the structural properties of the alloy. TBCs typically consist of a ceramic insulating layer, deposited onto the substrate with an intervening metallic layer, which imparts oxidation protection to the substrate and provides a surface to which the ceramic layer can adhere.

  17. Religious culture as a barrier?

    DEFF Research Database (Denmark)

    Agergaard, Sine


    Political interventions, media coverage and research often refer to the underrepresentation of ethnic minorities, particularly girls and women, participating in physical activity and organised sports. In both public and academic debates, reference is made to the religious culture as a particular...... barrier to participation in sports among Muslim girls and women. This article aims to provide a counter-narrative by focusing on young Muslim girls who simultaneously practice their religion and sports. The main research question was: How do young Danish Muslim girls align participation in sports...... religion as hegemonic, embodied and dynamic cultural phenomena, the analysis points to the diversity through which Muslim girls and women participate and engage in sports. Finally, the article discusses the extent to which counter-narratives may contribute to changing perspectives on so-called hard...

  18. Mathematical methods in biology and neurobiology

    CERN Document Server

    Jost, Jürgen


    Mathematical models can be used to meet many of the challenges and opportunities offered by modern biology. The description of biological phenomena requires a range of mathematical theories. This is the case particularly for the emerging field of systems biology. Mathematical Methods in Biology and Neurobiology introduces and develops these mathematical structures and methods in a systematic manner. It studies:   • discrete structures and graph theory • stochastic processes • dynamical systems and partial differential equations • optimization and the calculus of variations.   The biological applications range from molecular to evolutionary and ecological levels, for example:   • cellular reaction kinetics and gene regulation • biological pattern formation and chemotaxis • the biophysics and dynamics of neurons • the coding of information in neuronal systems • phylogenetic tree reconstruction • branching processes and population genetics • optimal resource allocation • sexual recombi...

  19. Intestinal barrier function and the brain-gut axis. (United States)

    Alonso, Carmen; Vicario, María; Pigrau, Marc; Lobo, Beatriz; Santos, Javier


    The luminal-mucosal interface of the intestinal tract is the first relevant location where microorganism-derived antigens and all other potentially immunogenic particles face the scrutiny of the powerful mammalian immune system. Upon regular functioning conditions, the intestinal barrier is able to effectively prevent most environmental and external antigens to interact openly with the numerous and versatile elements that compose the mucosal-associated immune system. This evolutionary super system is capable of processing an astonishing amount of antigens and non-immunogenic particles, approximately 100 tons in one individual lifetime, only considering food-derived components. Most important, to develop oral tolerance and proper active immune responses needed to prevent disease and inflammation, this giant immunogenic load has to be managed in a way that physiological inflammatory balance is constantly preserved. Adequate functioning of the intestinal barrier involves local and distant regulatory networks integrating the so-called brain-gut axis. Along this complex axis both brain and gut structures participate in the processing and execution of response signals to external and internal changes coming from the digestive tract, using multidirectional pathways to communicate. Dysfunction of brain-gut axis facilitates malfunctioning of the intestinal barrier, and vice versa, increasing the risk of uncontrolled immunological reactions that may trigger mucosal and brain low-grade inflammation, a putative first step to the initiation of more permanent gut disorders. In this chapter, we describe the structure, function and interactions of intestinal barrier, microbiota and brain-gut axis in both healthy and pathological conditions.

  20. Suppression of the centrifugal barrier effects in the off-energy-shell neutron+$^{17}$O interaction

    CERN Document Server

    Gulino, M; Tang, X D; Guardo, G L; Lamia, L; Cherubini, S; Bucher, B; Burjan, V; Couder, M; Davies, P; deBoer, R; Fang, X; Goldberg, V Z; Hons, Z; Kroha, V; Lamm, L; La Cognata, M; Li, C; Ma, C; Mrazek, J; Mukhamedzhanov, A M; Notani, M; OBrien, S; Pizzone, R G; Rapisarda, G G; Roberson, D; Sergi, M L; Tan, W; Thompson, I J; Wiescher, M


    The reaction $^{17}$O($n,\\alpha$)$^{14}$C was studied at energies from $E_{cm}=0$ to $E_{cm}=350$ keV using the quasi-free deuteron break-up in the three body reaction $^{17}$O$+d \\rightarrow \\alpha+ ^{14}$C$+p$, extending the Trojan Horse indirect method (THM) to neutron-induced reactions. It is found that the $^{18}$O excited state at $E^*=8.125 \\pm 0.002$ MeV observed in THM experiments is absent in the direct measurement because of its high centrifugal barrier. The angular distributions of the populated resonances have been measured for the first time. The results unambiguously indicate the ability of the THM to overcome the centrifugal barrier suppression effect and to pick out the contribution of the bare nuclear interaction.

  1. Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation

    Energy Technology Data Exchange (ETDEWEB)

    Roy, Santanu; Baer, Marcel D.; Mundy, Christopher J.; Schenter, Gregory K.


    Understanding reaction mechanisms in many chemical and biological processes require application of rare event theories. In these theories, an effective choice of a reaction coordinate to describe a reaction pathway is essential. To this end, we study ion solvation in water using molecular dynamics simulations and explore the utility of coordination number (n = number of water molecules in the first solvation shell) as the reaction coordinate. Here we compute the potential of mean force (W(n)) using umbrella sampling, predicting multiple metastable n-states for both cations and anions. We find with increasing ionic size, these states become more stable and structured for cations when compared to anions. We have extended transition state theory (TST) to calculate transition rates between n-states. TST overestimates the rate constant due to solvent-induced barrier recrossings that are not accounted for. We correct the TST rates by calculating transmission coefficients using the reactive flux method. This approach enables a new way of understanding rare events involving coordination complexes. We gratefully acknowledge Liem Dang and Panos Stinis for useful discussion. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. SR, CJM, and GKS were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MDB was supported by MS3 (Materials Synthesis and Simulation Across Scales) Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy.

  2. Stochastic Simulation of Process Calculi for Biology

    CERN Document Server

    Phillips, Andrew; Paulevé, Loïc; 10.4204/EPTCS.40.1


    Biological systems typically involve large numbers of components with complex, highly parallel interactions and intrinsic stochasticity. To model this complexity, numerous programming languages based on process calculi have been developed, many of which are expressive enough to generate unbounded numbers of molecular species and reactions. As a result of this expressiveness, such calculi cannot rely on standard reaction-based simulation methods, which require fixed numbers of species and reactions. Rather than implementing custom stochastic simulation algorithms for each process calculus, we propose to use a generic abstract machine that can be instantiated to a range of process calculi and a range of reaction-based simulation algorithms. The abstract machine functions as a just-in-time compiler, which dynamically updates the set of possible reactions and chooses the next reaction in an iterative cycle. In this short paper we give a brief summary of the generic abstract machine, and show how it can be instant...

  3. Isospin dependence of reactions $^{48}$Ca+$^{243-251}$Bk

    CERN Document Server

    Shen, Caiwan; Boilley, Davoid; Kosenko, Grigory; Zhao, Enguang


    The fusion process of $^{48}$Ca induced reactions is studied with the two-step model. In this model, the fusion process is devided into two stages: first, the sticking stage where projectile and target come to the touching point over the Coulomb barrier from infinite distance, and second, the formation stage where the di-nucleus formed with projectile and target evolve to form the spherical compound nucleus from the touching point. By the use of the statistical evaporation model, the residue cross sections for different neutron evaporation channels are analyzed. From the results, optimum reactions are given to synthesize $Z$ = 117 element with $^{48}$Ca induced reactions.

  4. Do π-conjugative effects facilitate SN2 reactions? (United States)

    Wu, Chia-Hua; Galabov, Boris; Wu, Judy I-Chia; Ilieva, Sonia; Schleyer, Paul von R; Allen, Wesley D


    Rigorous quantum chemical investigations of the SN2 identity exchange reactions of methyl, ethyl, propyl, allyl, benzyl, propargyl, and acetonitrile halides (X = F(-), Cl(-)) refute the traditional view that the acceleration of SN2 reactions for substrates with a multiple bond at Cβ (carbon adjacent to the reacting Cα center) is primarily due to π-conjugation in the SN2 transition state (TS). Instead, substrate-nucleophile electrostatic interactions dictate SN2 reaction rate trends. Regardless of the presence or absence of a Cβ multiple bond in the SN2 reactant in a series of analogues, attractive Cβ(δ(+))···X(δ(-)) interactions in the SN2 TS lower net activation barriers (E(b)) and enhance reaction rates, whereas repulsive Cβ(δ(-))···X(δ(-)) interactions increase E(b) barriers and retard SN2 rates. Block-localized wave function (BLW) computations confirm that π-conjugation lowers the net activation barriers of SN2 allyl (1t, coplanar), benzyl, propargyl, and acetonitrile halide identity exchange reactions, but does so to nearly the same extent. Therefore, such orbital interactions cannot account for the large range of E(b) values in these systems.

  5. Double Pion Production Reactions

    CERN Document Server

    Oset, E; Cano, F; Hernández, E; Kamalov, S S; Nacher, J C; Tejedor, J A G


    We report on reactions producing two pions induced by real and virtual photons or nucleons. The role of different resonances in these reactions is emphasized. Novel results on coherent two pion photoproduction in nuclei are also reported.

  6. Microfluidic chemical reaction circuits (United States)

    Lee, Chung-cheng; Sui, Guodong; Elizarov, Arkadij; Kolb, Hartmuth C.; Huang, Jiang; Heath, James R.; Phelps, Michael E.; Quake, Stephen R.; Tseng, Hsian-rong; Wyatt, Paul; Daridon, Antoine


    New microfluidic devices, useful for carrying out chemical reactions, are provided. The devices are adapted for on-chip solvent exchange, chemical processes requiring multiple chemical reactions, and rapid concentration of reagents.

  7. Microscale Thermite Reactions. (United States)

    Arnaiz, Francisco J.; Aguado, Rafael; Arnaiz, Susana


    Describes the adaptation of thermite (aluminum with metal oxides) reactions from whole-class demonstrations to student-run micro-reactions. Lists detailed directions and possible variations of the experiment. (WRM)

  8. Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD study. (United States)

    Futera, Zdeněk; Burda, Jaroslav V


    Biologically relevant interactions of piano-stool ruthenium(II) complexes with ds-DNA are studied in this article by hybrid quantum mechanics-molecular mechanics (QM/MM) computational technique. The whole reaction mechanism is divided into three phases: (i) hydration of the [Ru(II) (η(6) -benzene)(en)Cl](+) complex, (ii) monoadduct formation between the resulting aqua-Ru(II) complex and N7 position of one of the guanines in the ds-DNA oligomer, and (iii) formation of the intrastrand Ru(II) bridge (cross-link) between two adjacent guanines. Free energy profiles of all the reactions are explored by QM/MM MD umbrella sampling approach where the Ru(II) complex and two guanines represent a quantum core, which is described by density functional theory methods. The combined QM/MM scheme is realized by our own software, which was developed to couple several quantum chemical programs (in this study Gaussian 09) and Amber 11 package. Calculated free energy barriers of the both ruthenium hydration and Ru(II)-N7(G) DNA binding process are in good agreement with experimentally measured rate constants. Then, this method was used to study the possibility of cross-link formation. One feasible pathway leading to Ru(II) guanine-guanine cross-link with synchronous releasing of the benzene ligand is predicted. The cross-linking is an exergonic process with the energy barrier lower than for the monoadduct reaction of Ru(II) complex with ds-DNA.

  9. Cell biology perspectives in phage biology. (United States)

    Ansaldi, Mireille


    Cellular biology has long been restricted to large cellular organisms. However, as the resolution of microscopic methods increased, it became possible to study smaller cells, in particular bacterial cells. Bacteriophage biology is one aspect of bacterial cell biology that has recently gained insight from cell biology. Despite their small size, bacteriophages could be successfully labeled and their cycle studied in the host cells. This review aims to put together, although non-extensively, several cell biology studies that recently pushed the elucidation of key mechanisms in phage biology, such as the lysis-lysogeny decision in temperate phages or genome replication and transcription, one step further.

  10. Chemical transport reactions

    CERN Document Server

    Schäfer, Harald


    Chemical Transport Reactions focuses on the processes and reactions involved in the transport of solid or liquid substances to form vapor phase reaction products. The publication first offers information on experimental and theoretical principles and the transport of solid substances and its special applications. Discussions focus on calculation of the transport effect of heterogeneous equilibria for a gas motion between equilibrium spaces; transport effect and the thermodynamic quantities of the transport reaction; separation and purification of substances by means of material transport; and

  11. An Interactive Classroom Activity Demonstrating Reaction Mechanisms and Rate-Determining Steps (United States)

    Jennings, Laura D.; Keller, Steven W.


    An interactive classroom activity that includes two-step reaction of unwrapping and eating chocolate candies is described which brings not only the reaction intermediate, but also the reactants and products into macroscopic view. The qualitative activation barriers of both steps can be adjusted independently.

  12. Photochemical and photophysical reaction dynamics of chemical and biological systems


    Zapata, Felipe


    Texto en inglés, y resumen y conclusiones en inglés y español El proyecto realizado en esta Tesis consiste en el desarrollo y aplicación de metodologías teóricas y computaciones, usadas en la descripción estática y dinámica de procesos fotofísicos y fotoquímicos de compuestos químicos y de interés biológico. Estas metodologías computacionales fueron implementadas aplicando técnicas punteras usadas en el campo de la ciencia de la computación. La presente Tesis se compone de 4 bloques princi...

  13. Studying chemical reactions in biological systems with MBN Explorer

    DEFF Research Database (Denmark)

    Sushko, Gennady B.; Solov'yov, Ilia A.; Verkhovtsev, Alexey V.


    The concept of molecular mechanics force field has been widely accepted nowadays for studying various processes in biomolecular systems. In this paper, we suggest a modification for the standard CHARMM force field that permits simulations of systems with dynamically changing molecular topologies....... for studying processes where rupture of chemical bonds plays an essential role, e.g., in irradiation- or collision-induced damage, and also in transformation and fragmentation processes involving biomolecular systems....

  14. Transfer to the continuum and Breakup reactions

    CERN Document Server

    Moro, A M


    A standard approach for the calculation of breakup reactions of exotic nuclei into two fragments is to consider inelastic excitations into the single particle continuum of the projectile. Alternatively one can also consider the transfer to the continuum of a system composed of the light fragment and the target. In this work we make a comparative study of the two approaches, underline the different inputs, and identify the advantages and disadvantages of each approach. Our test cases consist of the breakup of $^{11}$Be on a proton target at intermediate energies, and the breakup of $^8$B on $^{58}$Ni at energies around the Coulomb barrier.

  15. Reaction systems with precipitation

    Directory of Open Access Journals (Sweden)

    Marek Rogalski


    Full Text Available This article proposes expanding Reaction Systems of Ehrenfeucht and Rozenberg by incorporating precipitation reactions into it. This improves the computing power of Reaction Systems by allowing us to implement a stack. This addition enables us to implement a Deterministic Pushdown Automaton.

  16. Heavy-ion fusion cross sections and barrier distributions for {sup 12}C, {sup 16}O, {sup 28}Si and {sup 35}Cl on {sup 92}Zr

    Energy Technology Data Exchange (ETDEWEB)

    Santhosh, K.P. [P G Department of Physics and Research Centre, Payyanur College, Payyanur-670327 (India)], E-mail:; Bobby Jose, V. [P G Department of Physics and Research Centre, Payyanur College, Payyanur-670327 (India); Joseph, Antony; Varier, K.M. [Department of Physics, University of Calicut, Calicut-673635 (India)


    The fusion excitation functions and barrier distributions for the fusion of {sup 12}C, {sup 16}O, {sup 28}Si and {sup 35}Cl on {sup 92}Zr have been calculated using one-dimensional barrier penetration model, taking scattering potential as the sum of Coulomb and proximity potential. Calculated results are compared with experimental data and CC calculations using code CCFULL. At and above the barrier the computed cross sections match well with the experimental data, whereas below the barrier, calculations with nuclear surface tension coefficient improved by Reisdorf in the proximity potential give good fit. Reduced reaction cross sections for the systems have also been described.

  17. Deformation effects on sub-barrier fusion cross sections in 16O+174,176Yb (United States)

    Rajbongshi, Tapan; Kalita, K.; Nath, S.; Gehlot, J.; Banerjee, Tathagata; Mukul, Ish; Dubey, R.; Madhavan, N.; Lin, C. J.; Shamlath, A.; Laveen, P. V.; Shareef, M.; Kumar, Neeraj; Jisha, P.; Sharma, P.


    Background: Couplings with various reaction channels are known to enhance sub-barrier fusion cross sections by several orders in magnitude. However, a few open questions still remain. For example, the influence of higher order static deformations on sub-barrier fusion cross sections is yet to be comprehensively understood. Purpose: We study the role of hexadecapole nuclear deformation effect on sub-barrier fusion cross sections. Also, this work aims to extract hexadecapole deformation (β4) in nuclei in the lanthanide region. Method: The evaporation residue (ER) excitation functions for 16O+174,176Yb were measured at laboratory beam energies (Elab) in the range of 64.6-103.6 MeV. Measurements were carried out by employing the recoil mass spectrometer Heavy Ion Reaction Analyzer (HIRA) at IUAC, New Delhi. Fusion barrier distributions (BDs) were extracted from data. Results from the experiment were subjected to coupled-channels analysis, in which β4 was varied as a free parameter. Results: Experimental fusion cross sections at energies below the barrier expectedly showed strong enhancement compared to the predictions from the one-dimensional barrier penetration model. Data were satisfactorily reproduced after inclusion of negative β4 for both the targets in the coupled-channels calculation. Conclusions: The significant role of hexadecapole deformation was observed in the sub-barrier fusion of 16O+174,176Yb. The proposed value of β4 reproduced the measured fusion excitation function reasonably well. The BDs from these data were also extracted but no definitive conclusions could be drawn from them.

  18. Crash barrier research in the Netherlands.

    NARCIS (Netherlands)

    Flury, F.C. & Paar, H.G.


    Research by the SWOV has led to the development of a series of crash barriers of basically the same design but with varying degrees of resistance to lateral deflection. Requirements to which in general a crash barrier should fulfill are presented.

  19. Message maps for Safety Barrier Awareness

    DEFF Research Database (Denmark)

    All people are exposed to risks in every-day life, but they seldom experience accidents. Therefore people often believe that these accidents will never happen, and they will see the risks no more. By increasing the ability to notice risks, to see safety barriers, and to assess the safety barriers...

  20. Assessment of blood-retinal barrier integrity. (United States)

    Vinores, S A


    The blood-retinal barrier consists of two components which are comprised of the retinal vascular endothelium and the retinal pigment epithelium, respectively. Its functional integrity can be recognized by tight junctions between these cells with a paucity of endocytic vesicles within them and the presence of the molecules that regulate the ionic and metabolic gradients that constitute the barrier. The barrier is compromised in several disease processes and by a variety of agents, but in most cases the location and mechanism for barrier failure is not understood. Perfusion with a variety of radiolabeled tracer molecules, vitreous fluorophotometry, or magnetic resonance imaging can be used to quantitate blood-retinal barrier leakage. Fluorescein angiography or magnetic resonance imaging can localize sites of leakage in vivo with limited resolution. Evans blue dye can be used to visualize blood-retinal barrier failure in gross pathological specimens and immuno-histochemical labeling of serum proteins such as albumin or fibrinogen can be used to localize sites of blood-retinal barrier breakdown by light microscopy. Tracers such as horseradish peroxidase, microperoxidase, or lanthanum, or the immunocytochemical demonstration of albumin can be used to reveal blood-retinal barrier breakdown at the ultrastructural level and provide insights into the mechanisms involved. This review discusses the advantages and limitations of each of these methods to aid in selection of the appropriate techniques to derive the desired information.