alpha-nucleus potentials, alpha-decay half-lives, and shell closures for superheavy nuclei
Mohr, Peter
2006-01-01
Systematic alpha-nucleus folding potentials are used to analyze alpha-decay half-lives of superheavy nuclei. Preformation factors of about several per cent are found for all nuclei under study. The systematic behavior of the preformation factors and the volume integrals of the potentials allows to predict alpha-decay energies and half-lives for unknown nuclei. Shell closures can be determined from measured alpha-decay energies using the discontinuity of the volume integral at shell closures. ...
Nuclear structure approach to the calculation of the imaginary alpha-nucleus optical potential
International Nuclear Information System (INIS)
A microscopic calculation of the second-order imaginary optical potential for 40(Ca(α,α) is made for incident energies of 31 and 100 MeV using RPA transition densities for intermediate excited states. The projectile is treated as an elementary particle, and the alpha-nucleon interaction is normalized by fitting 3- inelastic cross sections with a folded M3Y potential. The use of an optical Green's function for the intermediate propagator is found to be important. Equivalent local potentials are obtained and used to calculate elastic scattering cross sections. Agreement with low-angle experimental data is fair at 31 MeV, but at 100 MeV the calculated cross sections indicate much too little absorption. 9 figures, 1 table
Sensitivity of alpha-decay to the real alpha-nucleus potential
International Nuclear Information System (INIS)
The information which can be obtained from studies of low energy alpha-particle scattering from heavy nuclei and from alpha-decay is discussed. The sensitivity of calculated widths and lifetimes for alpha-decay to the real nuclear potential is examined in detail using a formalism based on the unified theory of nuclear reactions. It is shown that a combined study of alpha-decay and alpha-particle scattering at energies near the Coulomb barrier should give a very precise determination of the barrier height and radius, although there is a more uniquely defined separation distance some way beyond the barrier. (orig.)
Comparative study of alpha + nucleus elastic scattering using different models
International Nuclear Information System (INIS)
The alpha (α) elastic scattering from different targets potential over the energy range 10–240 MeV has been analyzed in the framework of the single-folding (SF) optical model. Four targets are considered, namely, 24Mg, 28Si, 32S and 40Ca. The SF calculations for the real central part of the nuclear optical potential are performed by folding an effective α–α interaction with the α-cluster distribution density in the target nucleus. The imaginary part of the optical potential is expressed in the phenomenological Woods–Saxon (WS) form. The calculated angular distributions of the elastic scattering differential cross-section using the derived semimicroscopic potentials successfully reproduce 36 sets of data all over the measured angular ranges. The obtained results confirm the validity of the α-cluster structure of the considered nuclei. For the sake of comparison, the same sets of data are reanalyzed using microscopic double-folded optical potentials based upon the density-dependent Jeukenne–Lejeune–Mahaux (JLM) effective nucleon–nucleon interaction. (author)
A microscopic description for the alpha decay of nuclei using a realistic effective interaction
Basu, D N
2002-01-01
The process of alpha disintegration has been studied theoretically in the framework of a microscopic superasymmetric fission model (MSAFM). The nuclear interaction potential required for the alpha decay process has been calculated by folding in the density distribution functions of the alpha nucleus and the daughter nucleus with a realistic effective interaction. The nuclear microscopic alpha-nucleus potential thus obtained has been used along with the Coulomb interaction potential to calculate the action integral within the WKB approximation. This subsequently results in a parameter free calculation for the half lives of the alpha decays of nuclei. The model is successful in calculating the half lives of the alpha disintegration processes of nuclei.
Diatomic interaction potential theory applications
Goodisman, Jerry
2013-01-01
Diatomic Interaction Potential Theory, Volume 2: Applications discusses the variety of applicable theoretical material and approaches in the calculations for diatomic systems in their ground states. The volume covers the descriptions and illustrations of modern calculations. Chapter I discusses the calculation of the interaction potential for large and small values of the internuclear distance R (separated and united atom limits). Chapter II covers the methods used for intermediate values of R, which in principle means any values of R. The Hartree-Fock and configuration interaction schemes des
Few interacting particles in a random potential
Shepelyansky, D. L.; Sushkov, O. P.
1996-01-01
We study the localization length of few interacting particles in a random potential. Concentrating on the case of three particles we show that their localization length is strongly enhanced comparing to the enhancement for two interacting particles.
Potential interactions between alternative therapies and warfarin.
Heck, A M; DeWitt, B A; Lukes, A L
2000-07-01
Potential and documented interactions between alternative therapy agents and warfarin are discussed. An estimated one third of adults in the United States use alternative therapies, including herbs. A major safety concern is potential interactions of alternative medicine products with prescription medications. This issue is especially important with respect to drugs with narrow therapeutic indexes, such as warfarin. Herbal products that may potentially increase the risk of bleeding or potentiate the effects of warfarin therapy include angelica root, arnica flower, anise, asafoetida, bogbean, borage seed oil, bromelain, capsicum, celery, chamomile, clove, fenugreek, feverfew, garlic, ginger ginkgo, horse chestnut, licorice root, lovage root, meadowsweet, onion, parsley, passionflower herb, poplar, quassia, red clover, rue, sweet clover, turmeric, and willow bark. Products that have been associated with documented reports of potential interactions with warfarin include coenzyme Q10, danshen, devil's claw, dong quai, ginseng, green tea, papain, and vitamin E. Interpretation of the available information on herb-warfarin interactions is difficult because nearly all of it is based on in vitro data, animal studies, or individual case reports. More study is needed to confirm and assess the clinical significance of these potential interactions. There is evidence that a wide range of alternative therapy products have the potential to interact with warfarin. Pharmacists and other health care professionals should question all patients about use of alternative therapies and report documented interactions to FDA's MedWatch program. PMID:10902065
A new interaction potential for swarming models
Carrillo, J A; Panferov, V
2012-01-01
We consider a self-propelled particle system which has been used to describe certain types of collective motion of animals, such as fish schools and bird flocks. Interactions between particles are specified by means of a pairwise potential, repulsive at short ranges and attractive at longer ranges. The exponentially decaying Morse potential is a typical choice, and is known to reproduce certain types of collective motion observed in nature, particularly aligned flocks and rotating mills. We introduce a class of interaction potentials, that we call Quasi-Morse, for which flock and rotating mills states are also observed numerically, however in that case the corresponding macroscopic equations allow for explicit solutions in terms of special functions, with coefficients that can be obtained numerically without solving the particle evolution. We compare thus obtained solutions with long-time dynamics of the particle systems and find a close agreement for several types of flock and mill solutions.
A new interaction potential for swarming models
Carrillo, J. A.; Martin, S.; Panferov, V.
2013-10-01
We consider a self-propelled particle system which has been used to describe certain types of collective motion of animals, such as fish schools and bird flocks. Interactions between particles are specified by means of a pairwise potential, repulsive at short ranges and attractive at longer ranges. The exponentially decaying Morse potential is a typical choice, and is known to reproduce certain types of collective motion observed in nature, particularly aligned flocks and rotating mills. We introduce a class of interaction potentials, that we call Quasi-Morse, for which flock and rotating mills states are also observed numerically, however in that case the corresponding macroscopic equations allow for explicit solutions in terms of special functions, with coefficients that can be obtained numerically without solving the particle evolution. We compare the obtained solutions with long-time dynamics of the particle systems and find a close agreement for several types of flock and mill solutions.
Statistical systems with nonintegrable interaction potentials
Yukalov, V. I.
2016-07-01
Statistical systems composed of atoms interacting with each other trough nonintegrable interaction potentials are considered. Examples of these potentials are hard-core potentials and long-range potentials, for instance, the Lennard-Jones and dipolar potentials. The treatment of such potentials is known to confront several problems, e.g., the impossibility of using the standard mean-field approximations, such as Hartree and Hartree-Fock approximations, the impossibility of directly introducing coherent states, the difficulty in breaking the global gauge symmetry, which is required for describing Bose-Einstein condensed and superfluid systems, the absence of a correctly defined Fourier transform, which hampers the description of uniform matter as well as the use of local-density approximation for nonuniform systems. A novel iterative procedure for describing such systems is developed, starting from a correlated mean-field approximation, allowing for a systematic derivation of higher orders, and meeting no problems listed above. The procedure is applicable to arbitrary systems, whether equilibrium or nonequilibrium. The specification for equilibrium systems is presented. The method of extrapolating the expressions for observable quantities from weak coupling to strong coupling is described.
Developing interaction potentials from first principles
Foy, Lindsay
2009-01-01
Interaction potentials for the double-perovskite cryolite, Na3AlF6, have been developed for use in classical Molecular Dynamics (MD) simulations using a method whereby ionic configurations are generated with empirical pair potentials, the multipoles and forces on the ions and the stress tensor of the cell are extracted from ab initio single-point DFT calculations, and then the multipoles, forces and stresses from the MD simulations are ‘fit’ to the ab initio quantities in a ser...
PRESENTATION POTENTIAL USING IN PEDAGOGICAL INTERACTION PROCESS
Directory of Open Access Journals (Sweden)
Olga V. Ershova
2016-01-01
Full Text Available The given article is aimed at considering multimedia presentation potential and its influence on strengthening classroom teacher-student interaction. In the article the importance of using this kind of activity in the study process is pointed in connection with educational state policy on the one hand. On the other hand, gained students’ skills as a final result of work with presentations met employers’ demand for both parent and world labour-markets and bring competitive benefit to the candidates. Scientific novelty and results. Multimedia presentation is considered as a specific complex of classroom activities. The students are oriented on the self analysis and presentation assessment. It is shown that well-organized process of peer students’ assessment allows to simultaneously helping in solving the didactic and methodical problems. To this purpose the system of assessment criteria should be developed. It has to be clear for students for making assessment feasible and time-saving. The example of a possible variant of criteria system is described; quality of the presentations prepared by students can be defined based on such system criteria. The author also analyzed software products of the three main platforms (Windows, Linux, MacOs which have different tools and allow to follow users’ needs for creating presentations. In the article there is a comparative table of the two most popular software development: the program Microsoft PowerPoint and the web-service Prezi for realizing the relevance of their use in the study process. Practical significance of the present article concludes in author’s suggestions of some recommendations for presentation potential use as a tool of improving pedagogical interaction process with contemporary students.
Relativistic point interactions: Approximation by smooth potentials
Hughes, Rhonda J.
1997-06-01
We show that the four-parameter family of one-dimensional relativistic point interactions studied by Benvegnu and Dąbrowski may be approximated in the strong resolvent sense by smooth, local, short-range perturbations of the Dirac Hamiltonian. In addition, we prove that the nonrelativistic limits correspond to the Schrödinger point interactions studied extensively by the author and Paul Chernoff.
Potential Flow Interactions With Directional Solidification
Buddhavarapu, Sudhir S.; Meiburg, Eckart
1999-01-01
The effect of convective melt motion on the growth of morphological instabilities in crystal growth has been the focus of many studies in the past decade. While most of the efforts have been directed towards investigating the linear stability aspects, relatively little attention has been devoted to experimental and numerical studies. In a pure morphological case, when there is no flow, morphological changes in the solid-liquid interface are governed by heat conduction and solute distribution. Under the influence of a convective motion, both heat and solute are redistributed, thereby affecting the intrinsic morphological phenomenon. The overall effect of the convective motion could be either stabilizing or destabilizing. Recent investigations have predicted stabilization by a flow parallel to the interface. In the case of non-parallel flows, e.g., stagnation point flow, Brattkus and Davis have found a new flow-induced morphological instability that occurs at long wavelengths and also consists of waves propagating against the flow. Other studies have addressed the nonlinear aspects (Konstantinos and Brown, Wollkind and Segel)). In contrast to the earlier studies, our present investigation focuses on the effects of the potential flow fields typically encountered in Hele-Shaw cells. Such a Hele-Shaw cell can simulate a gravity-free environment in the sense that buoyancy-driven convection is largely suppressed, and hence negligible. Our interest lies both in analyzing the linear stability of the solidification process in the presence of potential flow fields, as well as in performing high-accuracy nonlinear simulations. Linear stability analysis can be performed for the flow configuration mentioned above. It is observed that a parallel potential flow is stabilizing and gives rise to waves traveling downstream. We have built a highly accurate numerical scheme which is validated at small amplitudes by comparing with the analytically predicted results for the pure
Large potential steps at weakly interacting metal-insulator interfaces
Bokdam, Menno; Brocks, Geert; Kelly, Paul J.
2014-01-01
Potential steps exceeding 1 eV are regularly formed at metal|insulator interfaces, even when the interaction between the materials at the interface is weak physisorption. From first-principles calculations on metal|h-BN interfaces we show that these potential steps are only indirectly sensitive to the interface bonding through the dependence of the binding energy curves on the van der Waals interaction. Exchange repulsion forms the main contribution to the interface potential step in the weak...
Prospective study on microscopic potential with Gogny interaction
International Nuclear Information System (INIS)
We present our current studies and future plans on microscopic potential based on effective nucleon-nucleon interaction and many-body theory. This framework treats in an unified way nuclear structure and reaction. It offers the opportunity to link the underlying effective interaction to nucleon scattering observables. The more consistently connected to a variety of reaction and structure experimental data the framework is, the more constrained the effective interaction will be. As a proof of concept, we present some recent results for both neutron and proton scattered from spherical target nucleus, namely 40Ca, using the Gogny D1S interaction. Possible fruitful cross-talks between microscopic potential, phenomenological potential and effective interaction are exposed. We then draw some prospective plans for the forthcoming years including scattering from spherical nuclei experiencing pairing correlations, scattering from axially deformed nuclei, and new effective interaction with reaction constraints. (orig.)
Prospective study on microscopic potential with Gogny interaction
Energy Technology Data Exchange (ETDEWEB)
Blanchon, G.; Dupuis, M. [DAM, DIF, CEA, Arpajon (France); Arellano, H.F. [University of Chile, Department of Physics - FCFM, Santiago (Chile); DAM, DIF, CEA, Arpajon (France)
2015-12-15
We present our current studies and future plans on microscopic potential based on effective nucleon-nucleon interaction and many-body theory. This framework treats in an unified way nuclear structure and reaction. It offers the opportunity to link the underlying effective interaction to nucleon scattering observables. The more consistently connected to a variety of reaction and structure experimental data the framework is, the more constrained the effective interaction will be. As a proof of concept, we present some recent results for both neutron and proton scattered from spherical target nucleus, namely {sup 40}Ca, using the Gogny D1S interaction. Possible fruitful cross-talks between microscopic potential, phenomenological potential and effective interaction are exposed. We then draw some prospective plans for the forthcoming years including scattering from spherical nuclei experiencing pairing correlations, scattering from axially deformed nuclei, and new effective interaction with reaction constraints. (orig.)
Discrete Time Markovian Agents Interacting Through a Potential
Budhiraja, Amarjit; Rubenthaler, Sylvain
2011-01-01
A discrete time stochastic model for a multiagent system given in terms of a large collection of interacting Markov chains is studied. The evolution of the interacting particles is described through a time inhomogeneous transition probability kernel that depends on the 'gradient' of the potential field. The particles, in turn, dynamically modify the potential field through their cumulative input. Interacting Markov processes of the above form have been suggested as models for active biological transport in response to external stimulus such as a chemical gradient. One of the basic mathematical challenges is to develop a general theory of stability for such interacting Markovian systems and for the corresponding nonlinear Markov processes that arise in the large agent limit. Such a theory would be key to a mathematical understanding of the interactive structure formation that results from the complex feedback between the agents and the potential field. It will also be a crucial ingredient in developing simulat...
Helium-3 Microscopic Optical Model Potential Based on Skyrme Interaction
Institute of Scientific and Technical Information of China (English)
2008-01-01
<正>The helium-3 microscopic optical potential is obtained by Green function method through nuclear matter approximation and local density approximation based on the effective Skyrme interaction. The reaction cross
Calculation of Interaction Potentials between Spherical and Deformed Nuclei
Institute of Scientific and Technical Information of China (English)
ZHANG Gao-Long; XU Xin-Xing; BAI Chun-Lin; YU Ning; ZHANG Huan-Qiao; LIU Zu-Hua; ZHANG Chun-Lei; LIN Cheng-Jian; YANG Feng; AN Guang-Peng; JIA Hui-Ming; WU Zhen-Dong
2007-01-01
The interaction potential for spherical-deformed reaction partners is calculated. The shape, separation and orientation dependence of the interaction potential and fusion cross section of the system 32S+154Sm are investigated within the double-folding model of the deformed nuclei. The effective nucleon-nucleon interaction is taken to be the M3Y-Reid potential. The density is considered for three terms of the expansion using the truncated multipole expansion method, which is a deformed Fermi shape with quadrupole and hexadecapole for the density distribution of 154Sm. It is found for the interaction potential that the height and the position of barrier strongly depend on the deformations, the orientation angle of the deformed nucleus, and hence produce great effects on fusion cross section. The integrated fusion cross section is in good agreement with the experimental data.
Complex separable potential for the α-α interaction
International Nuclear Information System (INIS)
A non-local complex separable potential is used to fit l = 0, 2, 4, 6, 8, 10 α-α scattering phase shifts (real and imaginary) up to an incident energy of 100 MeV. The calculations takes into account the Coulomb interaction exactly, so that the separable potential can be expressed in a Coulomb wave representation. (author)
Risk factors for potential drug interactions in general practice
DEFF Research Database (Denmark)
Bjerrum, Lars; Gonzalez Lopez-Valcarcel, Beatriz; Petersen, Gert
2008-01-01
Pharmacoepidemiologic Database, OPED) covering prescriptions to all inhabitants in the county of Funen, Denmark. All individuals exposed to concurrent use of two or more drugs (polypharmacy) were identified. Combinations of drugs with potential interactions were registered and classified as major, moderate, or minor......, depending on the severity of outcome and the quality of documentation. A two-level random coefficient logistic regression model was used to investigate factors related to potential drug interactions. Results: One-third of the population was exposed to polypharmacy, and 6% were exposed to potential drug...
Interaction potential between discrete solitons in waveguide arrays.
Al Khawaja, U; Al-Marzoug, S M; Bahlouli, H; Baizakov, B
2016-08-01
Using a variational approach, we obtained the interaction potential between two discrete solitons in optical waveguide arrays. The resulting potential bears the two features of soliton-soliton and soliton-waveguide interaction potentials where the former is similar to that of the continuum case and the latter is similar to the effective Pierls-Nabarro potential. The interplay between the two interaction potentials is investigated by studying its effect on the soliton molecule formation. It is found that the two solitons bind if their initial separation equals an odd number of waveguides, while they do not bind if their separation is an even number, which is a consequence of the two solitons being both either at the intersites (unstable) or being onsite (stable). We derived the equations of motion for the solitons' centre of mass and relative separation and provided analytic solutions for some specific cases. Favourable agreement between the analytical and numerical interaction potentials is obtained. Possible applications of our results to all-optical logic gates are pointed out. PMID:27505780
The interaction between potential criminals' and victims' demands for guns
Baç, Mehmet; Bac, Mehmet
2009-01-01
I develop a model with endogenous gun ownership and study the interaction between the demands for guns by heterogeneous potential offenders and victims. I show that the interaction depends on pervasiveness of guns, injury probabilities and, in particular, the impact of the gun on the probability of success against armed relative to unarmed adversaries. While the sanction on armed offense is maximal under plausible conditions, the sanction on unarmed offense balances direct deterrence benef...
Scattering with absorptive interaction: Energy-dependent potentials
Cassing, W.; Stingl, M.; Weiguny, A.
1983-05-01
The energy dependence and analytic structure of the effective interaction for elastic scattering of composite particles are investigated using Feshbach's projection technique. A generalized Levinson theorem is established for complex, nonlocal, and energy-dependent interactions. The analytical results are illustrated by means of Argand diagrams for a solvable model and the effect of energy averaging is discussed. NUCLEAR REACTIONS Scattering theory, S matrix for absorptive, energy-dependent potentials, Levinson theorem.
Localization of weakly interacting Bose gas in quasiperiodic potential
Ray, Sayak; Pandey, Mohit; Ghosh, Anandamohan; Sinha, Subhasis
2016-01-01
We study the localization properties of weakly interacting Bose gas in a quasiperiodic potential. The Hamiltonian of the non-interacting system reduces to the well known ‘Aubry-André model’, which shows the localization transition at a critical strength of the potential. In the presence of repulsive interaction we observe multi-site localization and obtain a phase diagram of the dilute Bose gas by computing the superfluid fraction and the inverse participation ratio. We construct a low-dimensional classical Hamiltonian map and show that the onset of localization is manifested by the chaotic phase space dynamics. The level spacing statistics also identify the transition to localized states resembling a Poisson distribution that are ubiquitous for both non-interacting and interacting systems. We also study the quantum fluctuations within the Bogoliubov approximation and compute the quasiparticle energy spectrum. Enhanced quantum fluctuation and multi-site localization phenomenon of non-condensate density are observed above the critical coupling of the potential. We briefly discuss the effect of the trapping potential on the localization of matter wave.
Interactions between delta-like sources and potentials
Camilo, G T; Barone, F A
2014-01-01
The modified scalar boson propagator due to the presence of a hyperplane semi-transparent mirror is computed. From this, the classical interaction between static charges and the mirror is investigated employing delta-like potentials and sources. Although the calculations for hyperplane mirrors are performed in arbitrary dimensions, and in a completely general way, it is shown that the results give rise to the usual image method as a particular case. The interaction between a point-like mirror and a point-like source is also considered in $3+1$ dimensions, where a central $1/R^{2}$ attractive potential is also obtained as a special case.
Study of interaction in silica glass via model potential approach
Mann, Sarita; Rani, Pooja
2016-05-01
Silica is one of the most commonly encountered substances in daily life and in electronics industry. Crystalline SiO2 (in several forms: quartz, cristobalite, tridymite) is an important constituent of many minerals and gemstones, both in pure form and mixed with related oxides. Cohesive energy of amorphous SiO2 has been investigated via intermolecular potentials i.e weak Van der Waals interaction and Morse type short-range interaction. We suggest a simple atom-atom based Van der Waals as well as Morse potential to find cohesive energy of glass. It has been found that the study of silica structure using two different model potentials is significantly different. Van der Waals potential is too weak (P.E =0.142eV/molecule) to describe the interaction between silica molecules. Morse potential is a strong potential, earlier given for intramolecular bonding, but if applied for intermolecular bonding, it gives a value of P.E (=-21.92eV/molecule) to appropriately describe the structure of silica.
Optimizing Interacting Potentials to Form Targeted Materials Structures
Energy Technology Data Exchange (ETDEWEB)
Torquato, Salvatore [Princeton Univ., NJ (United States)
2015-09-28
Conventional applications of the principles of statistical mechanics (the "forward" problems), start with particle interaction potentials, and proceed to deduce local structure and macroscopic properties. Other applications (that may be classified as "inverse" problems), begin with targeted configurational information, such as low-order correlation functions that characterize local particle order, and attempt to back out full-system configurations and/or interaction potentials. To supplement these successful experimental and numerical "forward" approaches, we have focused on inverse approaches that make use of analytical and computational tools to optimize interactions for targeted self-assembly of nanosystems. The most original aspect of our work is its inherently inverse approach: instead of predicting structures that result from given interaction potentials among particles, we determine the optimal potential that most robustly stabilizes a given target structure subject to certain constraints. Our inverse approach could revolutionize the manner in which materials are designed and fabricated. There are a number of very tangible properties (e.g. zero thermal expansion behavior), elastic constants, optical properties for photonic applications, and transport properties.
Potential electrode/electrolyte interactions in solid oxide fuel cells
International Nuclear Information System (INIS)
Yttria-stabilized zirconia and strontium-doped lanthanum manganite are the prime candidates for the electrolyte and the air electrode material, respectively, for the solid oxide fuel cell. In this study, the potential high temperature interactions, including intrinsic reactivity and interdiffusion, between these two fuel cell components have been investigated
Interaction between the skyrmions LS potential of nuclear force and potential between the octet
International Nuclear Information System (INIS)
Investigations of the spin-orbital (LS) interaction of nuclear force in SU(2)-model are carried out. It is well-known that in LS potential is very important in nuclear force. LS potential is created by means of light π, ρ, σ and ω mesons for the pattern of meson exchange. Adiabatic potential reproduces well the property of π- and ρ-meson exchange within the Skyrme standard model. But the attraction in the intermediate region which corresponds to σ-meson exchange disappears. Adiabatic potential between the baryon octet in SU(3)-model is discussed. The advantage of Skyrme model is in the possibility to investigate systematically the properties and interactions of baryon. There are still many investigated intresting problems in baryon physics. For example interaction between nucleon and hyperon as well as problem of the existance of H-states are still open. 12 refs.; 1 fig.; 1 tab
Potential disruption of protein-protein interactions by graphene oxide
Feng, Mei; Kang, Hongsuk; Yang, Zaixing; Luan, Binquan; Zhou, Ruhong
2016-06-01
Graphene oxide (GO) is a promising novel nanomaterial with a wide range of potential biomedical applications due to its many intriguing properties. However, very little research has been conducted to study its possible adverse effects on protein-protein interactions (and thus subsequent toxicity to human). Here, the potential cytotoxicity of GO is investigated at molecular level using large-scale, all-atom molecular dynamics simulations to explore the interaction mechanism between a protein dimer and a GO nanosheet oxidized at different levels. Our theoretical results reveal that GO nanosheet could intercalate between the two monomers of HIV-1 integrase dimer, disrupting the protein-protein interactions and eventually lead to dimer disassociation as graphene does [B. Luan et al., ACS Nano 9(1), 663 (2015)], albeit its insertion process is slower when compared with graphene due to the additional steric and attractive interactions. This study helps to better understand the toxicity of GO to cell functions which could shed light on how to improve its biocompatibility and biosafety for its wide potential biomedical applications.
Finite-range model potentials for resonant interactions
Deb, Bimalendu
2016-03-01
We show that it is possible to model two-body resonant interactions at low energy with a class of finite-range potentials based on the methods of Jost and Kohn. These potentials are expressed in terms of the effective range r0 and the s-wave scattering length as. We derive continuum solutions of these potentials. By writing V±(r) = V0(r) + V±ɛ(r), where the sign + (‑) refers to positive(negative) scattering length, V0(r) is of the form of Pöschl-Teller potential and V±ɛ is expressed as a power series of the small parameter ɛ = (1 ‑ 2r0 /as)‑1 ‑ 1 when as is large, we derive Green’s function of V0(r). Using the Green’s function, solutions of V±(r) for |as|≫ r0 can be obtained numerically by treating V±ɛ(r) as a perturbation. We describe the threshold behavior of scattering phase shift for V0(r). This study may be important for developing a better understanding of physics of strongly interacting ultracold atomic gases with tunable interactions.
Interaction Potential between Parabolic Rotator and an Outside Particle
Directory of Open Access Journals (Sweden)
Dan Wang
2014-01-01
Full Text Available At micro/nanoscale, the interaction potential between parabolic rotator and a particle located outside the rotator is studied on the basis of the negative exponential pair potential 1/Rn between particles. Similar to two-dimensional curved surfaces, we confirm that the potential of the three-dimensional parabolic rotator and outside particle can also be expressed as a unified form of curvatures; that is, it can be written as the function of curvatures. Furthermore, we verify that the driving forces acting on the particle may be induced by the highly curved micro/nano-parabolic rotator. Curvatures and the gradient of curvatures are the essential elements forming the driving forces. Through the idealized numerical experiments, the accuracy of the curvature-based potential is preliminarily proved.
Cosmological solutions in string theory with dilaton self interaction potential
Mora, C
2003-01-01
In this work we present homogeneous and isotropic cosmological solutions for the low energy limit of string theory with a self interacting potential for the scalar field. For a potential that is a linear combination of two exponential, a family of exact solutions are found for the different spatial curvatures. Among this family a non singular accelerating solution for positive curvature is singled out and the violation of the energy conditions for that solution is studied, and also its astrophysical consequences. The string coupling for this solution is finite. (Author)
Cosmological solutions in string theory with dilaton self interaction potential
International Nuclear Information System (INIS)
In this work we present homogeneous and isotropic cosmological solutions for the low energy limit of string theory with a self interacting potential for the scalar field. For a potential that is a linear combination of two exponential, a family of exact solutions are found for the different spatial curvatures. Among this family a non singular accelerating solution for positive curvature is singled out and the violation of the energy conditions for that solution is studied, and also its astrophysical consequences. The string coupling for this solution is finite. (Author)
Potential interaction and potential investigation of science center exhibits and visitors' interest
Busque, Laurier
This research consisted of studying the characteristics of interaction and investigation potential present in museum or science center exhibits. Categories (strong and weak) for the characteristics of interaction potential and investigation potential were established. Fifteen exhibits were chosen from the Museum of Science (Ottawa) and from two science centers (Sudbury and Toronto); these were representative of the established characteristics and categories. A test was constructed that measured the interest in an exhibit in a museum or a science center. The final analysis of the test (20 items) reflects a coefficient of homogeneity (Cronbach alpha) of 0.97 (n = 278). In terms of the characteristics of interaction potential and investigation potential, a significant difference among the ranks of interest was not found once they were regrouped under the categories of strong and weak. The hypothesis of a relationship between the interaction potential and visitors' interest in an exhibit in a museum or science center and the hypothesis of a relationship between the investigation potential and the interest aroused were both rejected. In regards to the interaction potential, median ranks of interest in exhibits of 8.6 for the strong category and of 7.5 for the weak category were observed. In terms of the investigation potential, median ranks of interest of 7.0 for the strong category and of 9.1 for the weak category were observed. In the case of investigation potential, even if the difference is not significant, there is an indication that the strong investigation potential seems to have the effect of creating disinterest in the presentation of an exhibit in a museum or in a science center. In the context of new museum and science centers, the view of developing exhibits which are primarily objects which stimulate interest must be maintained. If this is done with exhibits that arc interactive and have an investigative approach, it is necessary for those in charge of
Measuring three-dimensional interaction potentials using optical interference
Mojarad, Nassiredin; Sandoghdar, Vahid; Krishnan, Madhavi
2013-01-01
We describe the application of three-dimensional (3D) scattering interferometric (iSCAT) imaging to the measurement of spatial interaction potentials for nano-objects in solution. We study electrostatically trapped gold particles in a nanofluidic device and present details on axial particle localization in the presence of a strongly reflecting interface. Our results demonstrate high-speed (~kHz) particle tracking with subnanometer localization precision in the axial and average 2.5 nm in the ...
The interaction time of a packet with a potential barrier
International Nuclear Information System (INIS)
They study the evolution of a wave packet impinging onto a one-dimensional potential barrier. The transmission and reflection times discussed in the literature for stationary states do not correspond to the times required for the emergence of a transmitted or a reflected packet. They propose new definitions for the interaction time and the transmission and reflection times which are suitable for packets and fit better the actual time evolution of the packet
POTENTIALS OF INTERACTIVE TEACHING TECHNIQUES TO TRAIN EXPERTS IN PHARMACY
Directory of Open Access Journals (Sweden)
A. V. Krikova
2016-01-01
Full Text Available Various interactive teaching methods and techniques are extensively used in modern higher schools. Their implementation is considered to be one of the most significant and efficient ways to improve quality of pharmaceutical professional training. Efficiency of these interactive techniques applied at the Department of Economics and Management of Pharmaceutical Business of Smolensk State Medical University has been comprehensively investigated and assessed. Obtained results are presented in the paper, as well as students’ survey data as consumers of educational services. Fifth year full-time students were involved into the study. Students’ awareness on potentials and significance of applied interactive teaching methods, as well as their interest in innovative forms to gain professional knowledge comprised 93.3%. Potentials of interactive techniques to teach students to deal with a diversity of real life practical professional tasks and problems are particularly emphasized in the study (86.7% students.
Asynchronous Variational Integration of Interaction Potentials for Contact Mechanics
Vouga, Etienne; Tamstorf, Rasmus; Grinspun, Eitan
2009-01-01
Asynchronous Variational Integrators (AVIs) have demonstrated long-time good energy behavior. It was previously conjectured that this remarkable property is due to their geometric nature: they preserve a discrete multisymplectic form. Previous proofs of AVIs' multisymplecticity assume that the potentials are of an elastic type, i.e., specified by volume integration over the material domain, an assumption violated by interaction-type potentials, such as penalty forces used to model mechanical contact. We extend the proof of AVI multisymplecticity, showing that AVIs remain multisymplectic under relaxed assumptions on the type of potential. The extended theory thus accommodates the simulation of mechanical contact in elastica (such as thin shells) and multibody systems (such as granular materials) with no drift of conserved quantities (energy, momentum) over long run times, using the algorithms in [3]. We present data from a numerical experiment measuring the long time energy behavior of simulated contact, compa...
Gender differences, polypharmacy, and potential pharmacological interactions in the elderly
Directory of Open Access Journals (Sweden)
Carina Duarte Venturini
2011-01-01
Full Text Available OBJECTIVE: This study aims to analyze pharmacological interactions among drugs taken by elderly patients and their age and gender differences in a population from Porto Alegre, Brazil. METHODS: We retrospectively analyzed the database provided by the Institute of Geriatric and Gerontology, Porto Alegre, Brazil. The database was composed of 438 elderly and includes information about the patients' disease, therapy regimens, utilized drugs. All drugs reported by the elderly patients were classified using the Anatomical Therapeutic and Chemical Classification System. The drug-drug interactions and their severity were assessed using the Micromedex® Healthcare Series. RESULTS: Of the 438 elderly patients in the data base, 376 (85.8% used pharmacotherapy, 274 were female, and 90.4% of females used drugs. The average number of drugs used by each individual younger than 80 years was 3.2±2.6. Women younger than 80 years old used more drugs than men in the same age group whereas men older than 80 years increased their use of drugs in relation to other age groups. Therefore, 32.6% of men and 49.2% of women described at least one interaction, and 8.1% of men and 10.6% of women described four or more potential drug-drug interactions. Two-thirds of drug-drug interactions were moderate in both genders, and most of them involved angiotensin-converting enzyme inhibitor, non-steroidal anti-inflammatory, loop and thiazide diuretics, and β-blockers. CONCLUSION: Elderly patients should be closely monitored, based on drug class, gender, age group and nutritional status.
Microscopic positive-energy potential based on Gogny interaction
Blanchon, G; Arellano, H F; Mau, N Vinh
2014-01-01
We present nucleon elastic scattering calculation based on Green's function formalism in the Random-Phase Approximation. For the first time, the Gogny effective interaction is used consistently throughout the whole calculation to account for the complex, non-local and energy-dependent optical potential. Effects of intermediate single-particle resonances are included and found to play a crucial role in the account for measured reaction cross section. Double counting of the particle-hole second-order contribution is carefully addressed. The resulting integro-differential Schr\\"odinger equation for the scattering process is solved without localization procedures. The method is applied to neutron and proton elastic scattering from $^{40}$Ca. A successful account for differential and integral cross sections, including analyzing powers, is obtained for incident energies up to 30 MeV. Discrepancies at higher energies are related to much too high volume integral of the real potential for large partial waves. Moreover...
Potential interaction between proton pump inhibitor and clopidogrel
Directory of Open Access Journals (Sweden)
Indra Kurniawan
2013-02-01
Full Text Available Clopidogrel is an anti-platelet agent commonly used in patients with atherosclerotic cardiovascular (CV disease. Although formerly considered safe, several studies reported that the use of clopidogrel may cause a significant increase in the rate of gastrointestinal (GI bleeding. This adverse effect could be minimized by coadministration of proton pump inhibitor (PPI. However, since PPI and clopidogrel share the same metabolic pathway, it has been hypothesized that the administration of PPI following clopidogrel therapy may cause a reduction in its anti-platelet effect, thereby increasing the risk of CV events. Recent studies found no significant inhibition in the activation of clopidogrel by CYP2C19 with administration of PPI in vitro. Pharmacokinetic and pharmacodynamic studies, as well as clinical studies, reported conflicting results regarding the potential interaction between PPI and clopidogrel. Until now, the available study investigated the PPI-clopidogrel interaction are primarily observational. The COGENT study is the only prospective, placebo-controlled trial examined the PPI-clopidogrel interaction. This study revealed no significant increase in CV events in patients receiving PPI following clopidogrel therapy, compared to the control group. Though remains controversial, current expert consensus recommended the administration of PPI in patients receiving clopidogrel, particularly in high-risk patients. (Med J Indones. 2013;22:57-62Keywords: Cardiovascular, clopidogrel, gastrointestinal, proton pump inhibitor
Mineral-microbe interactions: biotechnological potential of bioweathering.
Mapelli, Francesca; Marasco, Ramona; Balloi, Annalisa; Rolli, Eleonora; Cappitelli, Francesca; Daffonchio, Daniele; Borin, Sara
2012-02-20
Mineral-microbe interaction has been a key factor shaping the lithosphere of our planet since the Precambrian. Detailed investigation has been mainly focused on the role of bioweathering in biomining processes, leading to the selection of highly efficient microbial inoculants for the recovery of metals. Here we expand this scenario, presenting additional applications of bacteria and fungi in mineral dissolution, a process with novel biotechnological potential that has been poorly investigated. The ability of microorganisms to trigger soil formation and to sustain plant establishment and growth are suggested as invaluable tools to counteract the expansion of arid lands and to increase crop productivity. Furthermore, interesting exploitations of mineral weathering microbes are represented by biorestoration and bioremediation technologies, innovative and competitive solutions characterized by economical and environmental advantages. Overall, in the future the study and application of the metabolic properties of microbial communities capable of weathering can represent a driving force in the expanding sector of environmental biotechnology. PMID:22138043
Interactions among endophytic bacteria and fungi: effects and potentials
Indian Academy of Sciences (India)
W M M S Bandara; Gamini Seneviratne; S A Kulasooriya
2006-12-01
Plants benefit extensively by harbouring endophytic microbes. They promote plant growth and confer enhanced resistance to various pathogens. However, the way the interactions among endophytes influence the plant productivity has not been explained. Present study experimentally showed that endophytes isolated from rice (Oryza sativa) used as the test plant produced two types of interactions; biofilms (bacteria attached to mycelia) and mixed cultures with no such attachments. Acidity, as measured by pH in cultures with biofilms was higher than that of fungi alone, bacteria alone or the mixed cultures. Production of indoleacetic acid like substances (IAAS) of biofilms was higher than that of mixed cultures, fungi or bacteria. Bacteria and fungi produced higher quantities of IAAS than mixed cultures. In mixed cultures, the potential of IAAS production of resident microbes was reduced considerably. There was a negative relationship between IAAS and pH of the biofilms, indicating that IAAS was the main contributor to the acidity. However, such a relationship was not observed in mixed cultures. Microbial acid production is important for suppressing plant pathogens. Thus the biofilm formation in endophytic environment seems to be very important for healthy and improved plant growth. However, it is unlikely that an interaction among endophytes takes place naturally in the endophytic environment, due to physical barriers of plant tissues. Further, critical cell density dependant quorum sensing that leads to biofilm formation may not occur in the endophytic environment as there is a limited space. As such in vitro production and application of beneficial biofilmed inocula of endophytes are important for improved plant production in any agro-ecosystem. The conventional practice of plant inoculation with monocultures or mixed cultures of effective microbes may not give the highest microbial effect, which may only be achieved by biofilm formation.
Global Optocal Potential for 6He Interactions at Low Energies
International Nuclear Information System (INIS)
A set of global optical potential has been derived to describe the interactions of 6He nucleus at energies near the Coulomb barrier. The elastic scattering angular distribution data for many systems ranging from 12C to 209Bi have been considered within the framework of the optical model by using the derived potential set and very good agreement has been obtained between theoretical results and experimental data. In the same study, we have also attempted to understand the reason why the elastic scattering of the halo nucleus 6He from heavy targets at incident energies near the Coulomb barrier displays a deviation from the standard Fresnel-type diffraction behavior due to the strong Coulomb dipole breakup coupling produced by the Coulomb field of the heavy target. In order to address this problem, we have also performed Continuum Discretized Coupled Channels calculations for the elastic scattering of 6He on 12C, 68Ni, 120Sn, 144Sm and 184Ta targets in order to determine the range of ZT where these large breakup coupling effect begins to be dominant. In our calculations, we find that the strong Coulomb dipole breakup coupling effect starts to be seen at around ZT=60.(author)
International Nuclear Information System (INIS)
In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction potential vee(r). In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near-nucleus expansion of this potential is vee(r)=vee(0)+βr+O(r2), with vee(0) being finite. By assuming that the Schroedinger and local effective potential theory wave functions are analytic near the nucleus of atoms, we prove the following via quantal density functional theory (QDFT): (i) Correlations due to the Pauli principle and Coulomb correlations do not contribute to the linear structure; (ii) these Pauli and Coulomb correlations contribute quadratically; (iii) the linear structure is solely due to correlation-kinetic effects, the contributions of these effects being determined analytically. We also derive by application of adiabatic coupling constant perturbation theory via QDFT (iv) the asymptotic near-nucleus expansion of the Hohenberg-Kohn-Sham theory exchange vx(r) and correlation vc(r) potentials. These functions also approach the nucleus linearly with the linear term of vx(r) being solely due to the lowest-order correlation kinetic effects, and the linear term of vc(r) being due solely to the higher-order correlation kinetic contributions. The above conclusions are equally valid for systems of arbitrary symmetry, provided spherical averages of the properties are employed
Commercially available interactive video games in burn rehabilitation: therapeutic potential.
Parry, Ingrid S; Bagley, Anita; Kawada, Jason; Sen, Soman; Greenhalgh, David G; Palmieri, Tina L
2012-06-01
Commercially available interactive video games (IVG) like the Nintendo Wii™ (NW) and PlayStation™II Eye Toy (PE) are increasingly used in the rehabilitation of patients with burn. Such games have gained popularity in burn rehabilitation because they encourage range of motion (ROM) while distracting from pain. However, IVGs were not originally designed for rehabilitation purposes but rather for entertainment and may lack specificity for achieving rehabilitative goals. Objectively evaluating the specific demands of IVGs in relation to common burn therapy goals will determine their true therapeutic benefit and guide their use in burn rehabilitation. Upper extremity (UE) motion of 24 normal children was measured using 3D motion analysis during play with the two types of IVGs most commonly described for use after burn: NW and PE. Data was analyzed using t-tests and One-way Analysis of Variance. Active range of motion for shoulder flexion and abduction during play with both PE and NW was within functional range, thus supporting the idea that IVGs offer activities with therapeutic potential to improve ROM. PE resulted in higher demands and longer duration of UE motion than NW, and therefore may be the preferred tool when UE ROM or muscular endurance are the goals of rehabilitation. When choosing a suitable IVG for application in rehabilitation, the user's impairment together with the therapeutic attributes of the IVG should be considered to optimize outcome. PMID:22385641
Induced gravity with Higgs potential. Elementary interactions and quantum processes
Energy Technology Data Exchange (ETDEWEB)
Bezares Roder, Nils Manuel
2010-07-01
This work is intended to first serve as introduction in fundamental subjects of physics in order to be then able to review the mechanism of symmetry breakdown and its essential character in physics. It introduces the concept of scalar-tensor theories of gravity based on Bergmann-Wagoner models with a Higgs potential. The main physical context aimed is the problem of Dark Matter and Dark Energy. On the one hand, there is gravitation. Within this context, we have Dark Matter as an especially relevant concept. This work entails the following main contributions: - General features of Einstein's theory are introduced together with generalities of the different elementary interactions of physics from which the concepts of dark sectors and Higgs Mechanism are derived. - The concept of symmetry breaking and especially the Higgs Mechanism of mass generation are discussed in their relevance for the most different subjects of physics, especially in relation to the Standard Model of elementary particle physics with elementary Higgs fields. - Scalar-Tensor Theories are introduced in order to build in them the process of Higgs Mechanism. This is then fulfilled with a theory of induced gravity with a Higgs potential which seems renormalizable according to deWitt's power counting criterion, and with mass-generating Higgs fields which only couple gravitationally as well as with Higgs fields which act analogously to cosmon fields. - Further, the energy density of the gravitational field is derived for the specific model of induced gravity from an analogy to electrodynamics. It is shown that a nonvanishing value of pressure related to the scalar field is necessary in order to reproduce standard linear solar-relativistic dynamics. Within astrophysical considerations for flat rotation curves of galaxies, a possible dark-matter behavior is concluded within spherical symmetry. The scalar field and the dark-matter profile of total energy density are derived. An analogous
Induced gravity with Higgs potential. Elementary interactions and quantum processes
International Nuclear Information System (INIS)
This work is intended to first serve as introduction in fundamental subjects of physics in order to be then able to review the mechanism of symmetry breakdown and its essential character in physics. It introduces the concept of scalar-tensor theories of gravity based on Bergmann-Wagoner models with a Higgs potential. The main physical context aimed is the problem of Dark Matter and Dark Energy. On the one hand, there is gravitation. Within this context, we have Dark Matter as an especially relevant concept. This work entails the following main contributions: - General features of Einstein's theory are introduced together with generalities of the different elementary interactions of physics from which the concepts of dark sectors and Higgs Mechanism are derived. - The concept of symmetry breaking and especially the Higgs Mechanism of mass generation are discussed in their relevance for the most different subjects of physics, especially in relation to the Standard Model of elementary particle physics with elementary Higgs fields. - Scalar-Tensor Theories are introduced in order to build in them the process of Higgs Mechanism. This is then fulfilled with a theory of induced gravity with a Higgs potential which seems renormalizable according to deWitt's power counting criterion, and with mass-generating Higgs fields which only couple gravitationally as well as with Higgs fields which act analogously to cosmon fields. - Further, the energy density of the gravitational field is derived for the specific model of induced gravity from an analogy to electrodynamics. It is shown that a nonvanishing value of pressure related to the scalar field is necessary in order to reproduce standard linear solar-relativistic dynamics. Within astrophysical considerations for flat rotation curves of galaxies, a possible dark-matter behavior is concluded within spherical symmetry. The scalar field and the dark-matter profile of total energy density are derived. An analogous relation between
Anticoagulant Medicine: Potential for Drug-Food Interactions
... AerobiKa® Cardiology Medications Anticoagulant Medicine Anticoagulants and Drug-Food Interactions COPD Medications Bronchodilators Anti-Inflammatories Antibiotics Managing Your Medications Devices ...
Effective potentials for atom-atom interaction at low temperatures
Gao, Bo
2002-01-01
We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic, understanding of quantum few-atom and quantum many-atom systems at relatively low temperatures.
The Stability of Icosahedral Cluster and the Range of Interaction Potential
Institute of Scientific and Technical Information of China (English)
DING Feng; WANG Jin-Lan; SHEN Wei-Feng; WANG Bao-Lin; LI Hui; WANG Guang-Hou
2001-01-01
The relation between the stability of icosahedral clusters and the range of interaction potential is discussed.We found that the stability of icosahedral clusters nay decrease with decreasing range of interaction potential. A simple formula about the critical number of icosahedral clusters and the range of interaction potential (M1/3c = A1 + A2r2eff)was proposed. The calculation of the stability of icosahedral fullerence molecular clusters shows that our idea is right.``
Studies on pharmacokinetic drug interaction potential of vinpocetine
Background: Vinpocetine, a semi-synthetic derivative of vincamine, is a popular dietary supplement used for the treatment of several central nervous system related disorders. Despite its wide use, no pharmacokinetic drug interaction studies are reported in literature. Due to increasing use of dietar...
Potential risk related consequences of core-concrete interactions
International Nuclear Information System (INIS)
In those severe-accident scenarios in which the primary vessel fails, high-temperature core debris falls into the reactor cavity where it interacts with structural concrete. This presentation outlines three aspects of core-concrete interaction analysis that must be considered in the prediction of radiological source terms: (1) the risk-related physical and chemical phenomena, (2) the NRC computer codes, CORCON and VANESA, used to predict the source-term and containment-loading parameters, and (3) possible causes of uncertainties in code predictions. Finally, to illustrate the range of problems encountered in determining code prediction uncertainties, a number of sensitivity studies and code comparisons with experimental data are reviewed
MicroRNAs and potential target interactions in psoriasis
DEFF Research Database (Denmark)
Zibert, John R; Løvendorf, Marianne B; Litman, Thomas;
2010-01-01
BACKGROUND: Psoriasis is a chronic inflammatory skin disease often seen in patients with a genetic susceptibility. MicroRNAs (miRNA) are endogenous, short RNA molecules that can bind to parts of mRNA target genes, thus inhibiting their translation and causing accelerated turnover or transcript......: Biopsies were obtained from PP, PN and NN, the miRNA and mRNA expression was analyzed by microarray techniques and a subset of miRNAs and mRNAs were validated by q-RT-PCR. Novel target interactions in psoriasis were found using PubMed, miRBase and RNAhybrid. In addition, TIMP3 protein expression was...... for miRNAs in psoriasis and in particular the miR-221/2-TIMP3 target interaction could among others play a role in the psoriasis pathogenesis....
Solution of the Dirac Equation for Potential Interaction
A. D. Alhaidari
2002-01-01
An effective approach for solving the three-dimensional Dirac equation for spherically symmetric local interactions, which we have introduced recently, is reviewed and consolidated. The merit of the approach is in producing Schrodinger-like equation for the spinor components that could simply be solved by correspondence with well-known exactly solvable non-relativistic problems. Taking the nonrelativistic limit will reproduce the nonrelativistic problem. The approach has been used successfull...
Gender differences, polypharmacy, and potential pharmacological interactions in the elderly
Carina Duarte Venturini; Paula Engroff; Luísa Scheer Ely; Luísa Faria de Araújo Zago; Guilherme Schroeter; Irenio Gomes; Geraldo Attilio De Carli,; Fernanda Bueno Morrone
2011-01-01
OBJECTIVE: This study aims to analyze pharmacological interactions among drugs taken by elderly patients and their age and gender differences in a population from Porto Alegre, Brazil. METHODS: We retrospectively analyzed the database provided by the Institute of Geriatric and Gerontology, Porto Alegre, Brazil. The database was composed of 438 elderly and includes information about the patients' disease, therapy regimens, utilized drugs. All drugs reported by the elderly patients were classif...
Theoretical studies of interaction potential and scattering cross section for He-CO system
International Nuclear Information System (INIS)
A new anisotropic interaction potential surface be fitted for He-CO system according to Maitland-Smith(MS) potential model. The scattering cross sections for the collision of CO with ground-state helium atom have been calculated by employing the fitting potential surface at collision energy of 27.7 meV. The results of the calculation indicate that the fitting potential surface can describe exactly the characteristic of interaction between CO and He. (authors)
The fusion of heavy ions in an interaction potential model
International Nuclear Information System (INIS)
The paper contains the problems connected with fusion processes in heavy ions collision. Results of experimental fusion data for reactions: 9Be + 12C, 6Li + 28Si, 9Be + 28Si, 12C + 28Si, 12C + 16O and 16O + 16O are presented. Comparison of measured fusion cross sections with predictions of the fusion potential model have been made. The validity of this model for both light systems, like 9Be + 12C and heavy systems, like 35Cl + 62Ni, have been discussed. In conclusion, it should be stated that fusion cross sections could be correctly predicted by the potential model with a potential describing the elastic scattering data. (author)
A MOLECULAR-DYNAMICS STUDY OF B2O3 GLASS USING DIFFERENT INTERACTION POTENTIALS
VERHOEF, AH; DENHARTOG, HW
1992-01-01
Molecular dynamics calculations of B2O3 glass were carried out, using seven different interaction potential schemes. Two-body Born-Mayer-Huggins potentials and in some samples a[so three-body bond-angle interactions were applied. Structural and dynamical properties of the simulated systems were eval
A constructive model potential method for atomic interactions
Bottcher, C.; Dalgarno, A.
1974-01-01
A model potential method is presented that can be applied to many electron single centre and two centre systems. The development leads to a Hamiltonian with terms arising from core polarization that depend parametrically upon the positions of the valence electrons. Some of the terms have been introduced empirically in previous studies. Their significance is clarified by an analysis of a similar model in classical electrostatics. The explicit forms of the expectation values of operators at large separations of two atoms given by the model potential method are shown to be equivalent to the exact forms when the assumption is made that the energy level differences of one atom are negligible compared to those of the other.
Krall, Alex; Brunn, Jonathan; Kankanala, Spandana; Michael H. Peters
2014-01-01
A simple, static contact mapping algorithm has been developed as a first step at identifying potential peptide biomimetics from protein interaction partner structure files. This rapid and simple mapping algorithm, “OpenContact” provides screened or parsed protein interaction files based on specified criteria for interatomic separation distances and interatomic potential interactions. The algorithm, which uses all-atom Amber03 force field models, was blindly tested on several unrelated cases f...
Technological Dangers and the Potential of Human-Robot Interaction
DEFF Research Database (Denmark)
Nørskov, Marco
positioning with regard to HRI. It is argued that the process itself is an artifact with moral significance, and consequently tantamount to discrimination. Furthermore, influenced by Heidegger’s warnings concerning technology, this chapter explores the possibilities of HRI with respect to the accompanying...... technological dangers and opportunities. Finally, aiming for the very limits of the theory, I discuss the contours of a praxis facilitating being-with-robots beyond conceptualization. Basically, this mode of being, pertaining to non-technological HRI, bypasses Heidegger’s warnings, and potentially facilitates a...... certain kind of self-realization for the human involved....
Correlations between potentials and observables in the NN interaction
Pauss, F.; Mathelitsch, L.; Côté, J.; Lacombe, M.; Loiseau, B.; Vinh Mau, R.
1981-08-01
We study the effects of the components of the soft-core and velocity-dependent Paris nucleon-nucleon potential on the scattering observables for laboratory energies, TL, between 10 and 350 MeV. Knowledge of these correlations is useful to indicate constraints on components of the nucléon-nucléon force. The velocity-dependent component, attractive at low energy and repulsive at high energy, plays a role at all energies. The polarisation P, the depolarisation D and the parameters Dt, A, R, CKP and CNN are good tests for the tensor, spin-orbit and, to a smaller extent, quadratic spin-orbit forces. The isovector tensor force contribution is important at low energy and that of the isovector spin-orbit at high energy. The isoscalar tensor force effect is large at all energies and that of the isoscalar spin-orbit force rather small. The potential without quadratic spin-orbit term reproduces well the experimental data for TL < 150 MeV.
No enhancement of the localization length for two interacting particles in a random potential
Römer, R. A.; Schreiber, M.
1998-01-01
We study two interacting particles in a random potential chain by means of the transfer matrix method. The dependence of the two-particle localization length $\\lambda_2$ on disorder and interaction strength is investigated. Our results demonstrate that the recently proposed enhancement of $\\lambda_2$ as compared to the results for single particles is entirely due to the finite size of the systems considered. This is shown for a Hubbard-like onsite interaction and also a long-range interaction.
Dactinomycin potentiation of radiation pneumonitis: A forgotten interaction
International Nuclear Information System (INIS)
No mention of dactinomycin potentiation of pulmonary radiation was found in a review of the literature of the past 12 years. Before that, this complication was well described and investigators had calculated that dactinomycin increased the toxic effect of lung radiation by a factor of 1.3 and reduced the radiation tolerance of the lung by at least 20%. An example of such a toxic effect is described in the treatment of a 7-year-old girl with lung metastases from Ewing's sarcoma. The chemotherapy protocol followed contained cyclophosphamide, vincristine, dactinomycin, adriamycin, cisplatinum, VP16, and radiotherapy. The treatment was associated with fatal pulmonary fibrosis following the reintroduction of dactinomycin after radiotherapy. The authors experience suggests that there is clinical significance to this complication in sarcoma therapy when dactinomycin-containing protocols are used with radiation in the treatment of pulmonary metastases. 20 references
Orchid-pollinator interactions and potential vulnerability to biological invasion.
Chupp, Adam D; Battaglia, Loretta L; Schauber, Eric M; Sipes, Sedonia D
2015-01-01
an indirect threat to plant-pollinator interactions. PMID:26286221
Evaluation of a Potential Clinical Interaction between Ceftriaxone and Calcium▿
Steadman, Emily; Raisch, Dennis W.; Bennett, Charles L.; Esterly, John S.; Becker, Tischa; Postelnick, Michael; McKoy, June M.; Trifilio, Steve; Yarnold, Paul R.; Scheetz, Marc H.
2010-01-01
In April 2009, the FDA retracted a warning asserting that ceftriaxone and intravenous calcium products should not be coadministered to any patient to prevent precipitation events leading to end-organ damage. Following that announcement, we sought to evaluate if the retraction was justified. A search of the FDA Adverse Event Reporting System was conducted to identify any ceftriaxone-calcium interactions that resulted in serious adverse drug events. Ceftazidime-calcium was used as a comparator agent. One hundred four events with ceftriaxone-calcium and 99 events with ceftazidime-calcium were identified. Adverse drug events were recorded according to the listed description of drug involvement (primary or secondary suspect) and were interpreted as probable, possible, unlikely, or unrelated. For ceftriaxone-calcium-related adverse events, 7.7% and 20.2% of the events were classified as probable and possible for embolism, respectively. Ceftazidime-calcium resulted in fewer probable embolic events (4%) but more possible embolic events (30.3%). Among cases that considered ceftriaxone or ceftazidime and calcium as the primary or secondary drug, one case was classified as a probable embolic event. That patient received ceftriaxone-calcium and died, although an attribution of causality was not possible. Our analysis suggests a lack of support for the occurrence of ceftriaxone-calcium precipitation events in adults. The results of the current analysis reinforce the revised FDA recommendations suggesting that patients >28 days old may receive ceftriaxone and calcium sequentially and provide a transparent and reproducible methodology for such evaluations. PMID:20086152
Fillion, Matthieu; Valois-Paillard, Geneviève; Lorin, Aurélien; Noël, Mathieu; Voyer, Normand; Auger, Michèle
2015-03-01
Cationic antimicrobial peptides are considered promising candidates to complement currently used antibiotics, which are less effective against increasingly resistant pathogens. To determine the mechanism of action of these peptides, a better understanding of each molecular determinant involved in their membrane interactions is of great importance. In this study, we have focused on the role of electrostatic interactions and amphiphilicity on the membrane interactions since the large majority of natural antimicrobial peptides are cationic. Therefore, cationic and anionic peptides have been prepared based on a model 14-mer peptide. The latter is a synthetic peptide composed of ten leucines and four phenylalanines, which are modified by the addition of the crown ether. Infrared spectroscopy results indicate that the position of substitution is the main determinant involved in the secondary structure adopted by the peptides, and not the charge of the substituted residues. Fluorescence vesicle leakage assays indicate, however, differences between the ability of cationic and anionic peptides to induce calcein release in zwitterionic and anionic lipid vesicles, suggesting an importance of electrostatic interactions and repulsions. Finally, (31)P NMR results indicate that the vesicle morphologies is not significantly affected by the interactions with both cationic and anionic peptides but that their effect on lipid bilayers is mainly determined by their secondary structure. This study therefore indicates that the membrane interactions of model 14-mer peptides are mainly governed by their secondary structure, which depends on the position of substitution, and not the charge of the residues. PMID:25422123
Alex Stedmon; Victor Bayon; Gareth Griffiths
2011-01-01
Distributed technologies and ubiquitous computing now support users who may be detached or decoupled from traditional interactions. In order to investigate the potential usability of speech and manual input devices, an evaluation of speech input across different user groups and a usability assessment of independent-user and collaborative-user interactions was conducted. Whilst the primary focus was on a formative usability evaluation, the user group evaluation provided a formal basis to under...
Effective potentials in concentrated colloid-polymer mixtures with competing interactions
Laurati, Marco; Valadez Perez, Nestor; Capellmann, Ronja; Egelhaaf, Stefan; Castañeda-Priego, Ramon
We determine the effective potentials describing the interactions between colloidal particles in concentrated colloid-polymer mixtures in which depletion attraction competes with electrostatic repulsion. To obtain the potentials, the method of Monte-Carlo inversion is applied to experimental pair distribution functions obtained by confocal microscopy. Both fluid and gel states are investigated. We compare the results of the inversion method with those obtained by describing the interactions using a combination of a square well potential for the attractive component and a Yukawa potential for the repulsive component. This allows us to test the validity range of the one-component pair-potential.
Shao, Guo-yun; Tang, Zhan-duo; Di Toro, Massimo; Colonna, Maria; Gao, Xue-yan; Gao, Ning
2016-07-01
We construct a hadron-quark two-phase model based on the Walecka-quantum hadrodynamics and the improved Polyakov-Nambu-Jona-Lasinio (PNJL) model with an explicit chemical potential dependence of Polyakov loop potential (μ PNJL model). With respect to the original PNJL model, the confined-deconfined phase transition is largely affected at low temperature and large chemical potential. Using the two-phase model, we investigate the equilibrium transition between hadronic and quark matter at finite chemical potentials and temperatures. The numerical results show that the transition boundaries from nuclear to quark matter move towards smaller chemical potential (lower density) when the μ -dependent Polyakov loop potential is taken. In particular, for charge asymmetric matter, we compute the local asymmetry of u , d quarks in the hadron-quark coexisting phase, and analyze the isospin-relevant observables possibly measurable in heavy-ion collision (HIC) experiments. In general new HIC data on the location and properties of the mixed phase would bring relevant information on the expected chemical potential dependence of the Polyakov loop contribution.
On the theory of interaction potentials in ionic crystals
Energy Technology Data Exchange (ETDEWEB)
Acevedo, Roberto [Departamento de Ciencia de los Materiales, Facultad de Ciencias Fisicas y Matematicas, Beauchef 850, Santiago (Chile); Soto-Bubert, Andres [Instituto de Ciencias Basicas, Facultad de Ingenieria, Universidad Diego Portales, Avenida Ejercito 441, Santiago (Chile)], E-mail: roberto.acevedo@umayor.cl
2008-11-01
The aim of this research work is to report a more comprehensive and detailed study of both, the intermolecular and intramolecular potencial functions with reference to the various families of the elpasolite type crystals. The cohesive energy has been thought as a sum of three terms; the long range (Coulombic), the Born and the van der Waals contributions to the total energy. The Born-Mayer-Buckingham potential{sup 1} has been employed in all of these current studies and a number of convergence tests are analyzed from a formal viewpoint. Our work has been focused to the following systems: Cs{sub 2}NaLnF{sub 6}, Cs{sub 2}NaLnCl{sub 6}, Cs{sub 2}NaLnBr{sub 6}, Rb{sub 2}NaLnF{sub 6} and Cs{sub 2}KLnF{sub 6} in the Fm3m space group. A substantial amount of theoretical models have been analyzed and several computing simulations have been undertaken to estimate the reticular energies and the corresponding heat of formation for these crystals. To achieve this goal, a Born-Haber thermodynamic cycle has been introduced in our model. It is shown that the calculated energy values are reasonable and follow the expected trend along the lanthanide series in the periodic chart. We also discuss the advantages and disadvantages of the current and proposed generalized model. The most likely sources for improvement are discussed in detail. New convergence tests as well as some master equations have been introduced to study the various diagonal contributions to the total energy.
Institute of Scientific and Technical Information of China (English)
何章明; 王登龙; 丁建文; 颜晓红
2012-01-01
Considering time-dependence of both interactions and external potential,we analytically study the collisional behaviors of two bright solitons in Bose-Einstein condensates by using Darboux transformation.It is found that for a closed external potential,the soliton-soliton distance is decreased with nonlinearly increased interactions,while the amplitude of each soliton increases and its width decreases.For linearly increased interactions but nonlinearly decreased external potential,especially,the atom transfer between two solitons is observed,different from previous theory of no atom transfer in solitons collision in a fixed external potential.In addition,it is shown that the collisional type,such as head-on,＂chase＂,or collision period between two solitons,can be controlled by tuning both interactions and external potential.The predicted phenomena can be observed under the condition of the current experiments and open possibilities for future application in atoms transport.
Shao, Guo-yun; Di Toro, Massimo; Colonna, Maria; Gao, Xue-yan; Gao, Ning
2016-01-01
We construct a hadron-quark two-phase model based on the Walecka-quantum hadrodynamics and the improved Polyakov-Nambu--Jona-Lasinio model with an explicit chemical potential dependence of Polyakov-loop potential ($\\mu$PNJL model). With respect to the original PNJL model, the confined-deconfined phase transition is largely affected at low temperature and large chemical potential. Using the two-phase model, we investigate the equilibrium transition between hadronic and quark matter at finite chemical potentials and temperatures. The numerical results show that the transition boundaries from nuclear to quark matter move towards smaller chemical potential (lower density) when the $\\mu$-dependent Polyakov loop potential is taken. In particular, for charge asymmetric matter, we compute the local asymmetry of $u, d$ quarks in the hadron-quark coexisting phase, and analyse the isospin-relevant observables possibly measurable in heavy-ion collision (HIC) experiments. In general new HIC data on the location and proper...
Huffman, Celia A.
2012-01-01
This study looked at the potential relationship that may exist between students' intelligence strengths, in particular their spatial and kinesthetic strengths, and their combined cognitive and metacognitive levels of interaction with a CD-ROM storybook. The multiple intelligence strengths of a sample of students, measured via the MIDAS/My…
Energy Technology Data Exchange (ETDEWEB)
Brady, J.W. Jr.; Doll, J.D.; Thompson, D.L.
1978-10-15
The angular and velocity distributions for gas/solid-surface collisions are examined. It is shown that the envelope of the scattered phase-space distribution is quite sensitive to the gas/surface interaction potential.
Stability of stationary states of non-local equations with singular interaction potentials
Fellner, Klemens
2011-04-01
We study the large-time behaviour of a non-local evolution equation for the density of particles or individuals subject to an external and an interaction potential. In particular, we consider interaction potentials which are singular in the sense that their first derivative is discontinuous at the origin.For locally attractive singular interaction potentials we prove under a linear stability condition local non-linear stability of stationary states consisting of a finite sum of Dirac masses. For singular repulsive interaction potentials we show the stability of stationary states of uniformly bounded solutions under a convexity condition.Finally, we present numerical simulations to illustrate our results. © 2010 Elsevier Ltd.
Potential of the neutron lloyd's mirror interferometer for the search for new interactions
Energy Technology Data Exchange (ETDEWEB)
Pokotilovski, Yu. N., E-mail: pokot@nf.jinr.ru [Joint Institute for Nuclear Research (Russian Federation)
2013-04-15
We discuss the potential of the neutron Lloyd's mirror interferometer in a search for new interactions at small scales. We consider three hypothetical interactions that may be tested using the interferometer. The chameleon scalar field proposed to solve the enigma of accelerating expansion of the Universe produces interaction between particles and matter. The axion-like spin-dependent coupling between a neutron and nuclei or/and electrons may result in a P- and T-noninvariant interaction with matter. Hypothetical non-Newtonian gravitational interactions mediates an additional short-range potential between neutrons and bulk matter. These interactions between the neutron and the mirror of a Lloyd-type neutron interferometer cause a phase shift of neutron waves. We estimate the sensitivity and systematic effects of possible experiments.
Potential of the neutron Lloyd's mirror interferometer for the search for new interactions
Pokotilovski, Yu N
2013-01-01
We discuss the potential of the neutron Lloyd's mirror interferometer in a search for new interactions at small scales. We consider three hypothetical interactions that may be tested using the interferometer. The chameleon scalar field proposed to solve the enigma of accelerating expansion of the Universe produces interaction between particles and matter. The axion-like spin-dependent coupling between neutron and nuclei or/and electrons may cause P- and T-non-invariant interaction with matter. Hypothetical non-Newtonian gravitational interactions mediates additional short-range potential between neutrons and bulk matter. These interactions between the neutron and the mirror of the Lloyd's type neutron interferometer cause phase shift of neutron waves. We estimate the sensitivity and systematic effects of possible experiments.
Institute of Scientific and Technical Information of China (English)
Lee Teck-Ghee; Wong Cheuk-Yin; Wang Lee-Shien
2008-01-01
This paper evaluates the interaction potential between a hydrogen and an antihydrogen using the second-order perturbation theory within the framework of the four-body system in a separable two-body basis. It finds that the H-H interaction potential possesses the peculiar features of a shallow local minimum located around interatomic separations of r ～ 6a.u. and a barrier rising at r<～ 5a.u.
McElvain, Kenneth S
2016-01-01
The standard approach to nuclear physics encodes phase shift information in an NN potential, then decodes that information in forming an effective interaction, appropriate to a low-momentum Hilbert space. Here we show that it is instead possible to construct the effective interaction directly from continuum phase shifts and mixing angles, eliminating all reference to a high momentum potential. The theory is rapidly convergent and well behaved, yielding sub-keV accuracy.
Potential of Drug Interactions among Hospitalized Cancer Patients in a Developing Country
Tavakoli-Ardakani, Maria; Kazemian, Kaveh; Salamzadeh, Jamshid; Mehdizadeh, Mahshid
2013-01-01
Cancer patients are more susceptible to adverse drug-drug interactions (DDIs) due to receiving multiple medications especially chemotherapy medications, hormonal agents and supportive care drugs. The aim of this study is to describe the prevalence of potential DDIs and to identify risk factors for these potential interactions in hospitalized cancer patients in a developing country. A cross-sectional study conducted by reviewing charts of 224 consecutive in hospitalized patients in hematology-...
Akpan, N. Ikot; Hassan, Hassanabadi; Tamunoimi, M. Abbey
2015-12-01
The Dirac equation with Hellmann potential is presented in the presence of Coulomb-like tensor (CLT), Yukawa-like tensor (YLT), and Hulthen-type tensor (HLT) interactions by using Nikiforov-Uvarov method. The bound state energy spectra and the radial wave functions are obtained approximately within the framework of spin and pseudospin symmetries limit. We have also reported some numerical results and figures to show the effects of the tensor interactions. Special cases of the potential are also discussed.
Potential drug interactions : exposure and management in hospital and ambulatory settings
Indermitte, Jörg Lorenz
2006-01-01
Health care professionals are responsible to ensure safe dispensing and use of drug regimens involving the use of drug combinations that may interact and cause serious adverse events. In the last 40 years an enormous amount of data on drug interactions has been published. But, although potential drug interactions are probably common only few of them manifest serious adverse events and often only in predisposed patients. Therefore, health care professionals feel inundated with h...
Dirac Hamiltonian with Coulomb potential and spherically symmetric shell contact interaction
International Nuclear Information System (INIS)
Spherically symmetric Hamiltonians describing a Dirac particle in Coulomb potential combined with contact interaction on a sphere (typically, a δ-shell interaction) are constructed. The point spectrum is studied numerically for the case of scalar δ-shell. A comparison of two possible definitions of δ-shell coupling constants is also given. 17 refs.; 3 figs
Reactive Boundary Conditions as Limits of Interaction Potentials for Brownian and Langevin Dynamics
Chapman, S Jonathan; Isaacson, Samuel A
2015-01-01
A popular approach to modeling bimolecular reactions between diffusing molecules is through the use of reactive boundary conditions. One common model is the Smoluchowski partial absorption condition, which uses a Robin boundary condition in the separation coordinate between two possible reactants. This boundary condition can be interpreted as an idealization of a reactive interaction potential model, in which a potential barrier must be surmounted before reactions can occur. In this work we show how the reactive boundary condition arises as the limit of an interaction potential encoding a steep barrier within a shrinking region in the particle separation, where molecules react instantly upon reaching the peak of the barrier. The limiting boundary condition is derived by the method of matched asymptotic expansions, and shown to depend critically on the relative rate of increase of the barrier height as the width of the potential is decreased. Limiting boundary conditions for the same interaction potential in b...
Zhang, Xiao-Fei; Hu, Xing-Hua; Liu, Xun-Xu; Liu, W. M.
2009-03-01
We present a family of exact vector-soliton solutions for the coupled nonlinear Schrödinger equations with tunable interactions and harmonic potential, and then apply the model to investigate the dynamics of solitons and collisions between two orthogonal solitons in the case with equal interaction parameters. Our results show that the exact vector-soliton solutions can be obtained with arbitrary tunable interactions as long as a proper harmonic potential is applied. The dynamics of solitons can be controlled by the Feshbach resonance and the collisions are essentially elastic and do not depend on the initial conditions.
Directory of Open Access Journals (Sweden)
Alex Stedmon
2011-01-01
Full Text Available Distributed technologies and ubiquitous computing now support users who may be detached or decoupled from traditional interactions. In order to investigate the potential usability of speech and manual input devices, an evaluation of speech input across different user groups and a usability assessment of independent-user and collaborative-user interactions was conducted. Whilst the primary focus was on a formative usability evaluation, the user group evaluation provided a formal basis to underpin the academic rigor of the exercise. The results illustrate that using a speech interface is important in understanding user acceptance of such technologies. From the usability assessment it was possible to translate interactions and make them compatible with innovative input devices. This approach to interaction is still at an early stage of development, and the potential or validity of this interfacing concept is still under evaluation; however, as a concept demonstrator, the results of these initial evaluations demonstrate the potential usability issues of both input devices as well as highlighting their suitability for advanced virtual applications.
Institute of Scientific and Technical Information of China (English)
ZONG Hong-Shi; PING Jia-Lun; SUN Wei-Min; CHANG Chao-Hsi; WANG Fan
2002-01-01
We exhibit a method for obtaining the low chemical potential dependence of the dressed quark propagatorfrom an effective quark-quark interaction model. Within this approach we explore the chemical potential dependenceof the dressed-quark propagator, which provides a means of determining the behavior of the chiral and deconfinementorder parameters. A comparison with the results of previous researches is given.
Interaction potential and repulsive force between atoms whose internuclear separations are small
International Nuclear Information System (INIS)
The Thomas-Fermi equation is solved for the homonuclear diatomic molecule. The electronic density and electrostatic potential at each point are used to calculate energies and interaction potentials for very small internuclear separation distances. The repulsive force between atoms is derived by means of the virial theorem. (author)
Andrić, Jelena M; Misini-Ignjatović, Majda Z; Murray, Jane S; Politzer, Peter; Zarić, Snežana D
2016-07-01
The hydrogen bonding of noncoordinated water molecules to each other and to water molecules that are coordinated to metal-ion complexes has been investigated by means of a search of the Cambridge Structural Database (CSD) and through quantum chemical calculations. Tetrahedral and octahedral complexes that were both charged and neutral were studied. A general conclusion is that hydrogen bonds between noncoordinated water and coordinated water are much stronger than those between noncoordinated waters, whereas hydrogen bonds of water molecule in tetrahedral complexes are stronger than in octahedral complexes. We examined the possibility of correlating the computed interaction energies with the most positive electrostatic potentials on the interacting hydrogen atoms prior to interaction and obtained very good correlation. This study illustrates the fact that electrostatic potentials computed for ground-state molecules, prior to interaction, can provide considerable insight into the interactions. PMID:26989883
Choice of single-particle potential and the convergence of the effective interaction
International Nuclear Information System (INIS)
The convergence of the expansion for the effective interaction is studied considering as example the shell model for the nuclei 18O and 18F. In this work the effective interaction is computed through third order in the Brueckner G matrix, using both a harmonic-oscillator (HO) basis and a Brueckner-Hartree-Fock (BHF) basis. The significant differences in the convergence behavior of the effective interaction in these two cases are reported. The results indicate that the choice of the BHF single-particle potential facilitates the convergence of the effective interaction in low-orders of the expansion, whereas the HO results exhibit a non-convergent behavior. The implications for the HO approach are discussed. All calculations have been performed considering a modern version of the Bonn one-boson-exchange potential for the nucleon-nucleon interaction. 23 refs., 4 figs., 2 tabs
Thermodynamics of a two-dimensional interacting Bose gas trapped in a quartic potential
International Nuclear Information System (INIS)
We have studied the Bose-Einstein condensation (BEC) of an interacting Bose gas confined in a two-dimensional (2D) quartic potential by using a mean-field, semiclassical two-fluid model. A thermodynamic analysis including the chemical potential, condensate fraction, total energy, and specific heat has been carried out by considering different values of the interaction strength. Finally, we have found that the behaviour of the condensate fraction and specific heat of quartically trapped bosons differs from those of bosons trapped in a harmonic potential.
International Nuclear Information System (INIS)
A simple rule is presented for calculating the contributions to the interaction potentials between constituent particles for a family of multiquark states, due to the presence of a semi-classical gauge field configuration which exists in a single SU(2) subgroup of colour SU(3). In multiquark states beyond the baryon many-body potential terms are found. The static (Wilson loop) limit is sufficient to elucidate the dependence of the potential on the colour structure of the multiquark state
Effective interactions through third order for mass-18 nuclei with the Paris potential
International Nuclear Information System (INIS)
The behaviour of the effective interaction in the (sd)-shell through third order for mass-18 has been studied with the meson-theoretical Paris potential. All JT states were considered. The results are compared with those obtained with the G-matrix of Kuo and Brown, based on the phenomenological Hamada-Johnston potential. The excitation spectra obtained with both these potentials are rather similar. The Paris potential gives, however, a better fit through third order, whereas it produces more binding for low-lying states through second order. Still, evidence for non-convergent behavior is found in T=0 states for the Paris potential
Equation of state and interaction potential of helium under high temperatures and high densities
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
Based on the thermodynamics statistic method, the improved variational perturbation theory and the modified quantum mechanics correction model have been used to calculate the equation of state of liquid helium at pressure from 0.7 to 108 GPa. The calculation results are in good agreement with the experimental data. The EXP-6 potential (α = 13.1) can more accurately describe the interaction of helium atoms than other potentials in the scheme. Finally, a comparison is shown between our interatomic potentials and other potentials.
Equation of state and interaction potential of helium under high temperatures and high densities
Institute of Scientific and Technical Information of China (English)
YANG JinWen; YAN YuanHong
2009-01-01
Based on the thermodynamics statistic method, the improved variational perturbation theory and the modified quantum mechanics correction model have been used to calculate the equation of state of liquid helium at pressure from 0.7 to 108 GPa. The calculation results are in good agreement with the experimental data. The EXP-6 potential (α=13.1) can more accurately describe the interaction of helium atoms than other potentials in the scheme. Finally, s comparison is shown between our interatomic potentials and other potentials.
International Nuclear Information System (INIS)
Several models, performed within a mean field theory, are developed for the calculation of nucleon-nucleus interaction potentials. The first part of the thesis deals with the nucleon-nucleus average interaction. It is mainly devoted to the calculation of dynamical corrections to the Hartree-Fock approximation. Two approaches are used: a microscopic model performed in the framework of the nuclear structure approach and a semi-phenomenological one, based on the application of the dispersion relations to the empirical imaginary potential. Both models take into account finite size effects like collectivity or threshold effects which are important at low energy. The Green's function properties are used for both models. The second part of this work is devoted to the interaction potential between two heavy ions. This calculation, which is performed in the framework of the sudden approximation, uses the energy density formalism (Thomas-Fermi approximation). It has been extended to finite temperature. At T=0 the experimental fusion barriers of heavy systems are reproduced within 4%. Their temperature dependence is studied. The proximity scaling is checked and a universal function is obtained at T=0 and at finite temperature. It is found that the proximity theorem is well satisfied on the average. The dispersion around the mean behaviour increases with increasing temperature. At last, P+A* and α+A* interaction potentials are calculated within a double folding model using a schematic effective interaction
Nucleon-nucleon interaction with a flat bottom linear confinement potential in the quark model
International Nuclear Information System (INIS)
Nucleon-nucleon interaction is studied in the non-relativistic quark model with a flat bottom linear confinement potential. The results are consistent with the calculated ones from the lattice quantum chromodynamics. The quark-quark interaction also consists of those caused by the one gluon exchange and the one pion exchange. The phenomenological sigma meson exchange between two nucleons is also included to fit the S-wave N-N scattering data. The calculated NN channel S-wave phase shifts show that the flat bottom linear confinement potential can provide part of the medium range attraction
Temperature-dependent optical potential and mean free path based on Skyrme interactions
International Nuclear Information System (INIS)
Optical potentials and mean free paths of nucleons at finite temperatures are studied by utilizing effective Skyrme interactions which yield 'good' optical potentials at zero temperature. The results for nuclear matter (symmetric and asymmetric) are applied within the local density approximation of finite nuclei at various temperatures. Because of the limitation due to zero-range forces used and the assumptions of temperature independent nuclear densities and effective Skyrme interactions made, the calculations are expected to be limited to nucleon energies between 10 and 50 MeV above the Fermi energy and to nuclear temperatures of less than 8 MeV. (orig.)
da Silva, João Bosco P.; Hallwass, Fernando; da Silva, Aluizio G.; Moreira, Diogo Rodrigo; Ramos, Mozart N.; Espíndola, José Wanderlan P.; de Oliveira, Ana Daura T.; Brondani, Dalci José; Leite, Ana Cristina L.; Merz, Kenneth M.
2015-08-01
DFT calculations were used to access information about structure, energy and electronic properties of series of phenyl- and phenoxymethyl-(thio)semicarbazone derivatives with demonstrated activity against the larvae of Aedes aegypti in stage L4. The way as the thiosemicarbazone derivatives can interact with solvents like DMSO and water were analyzed from the comparison between calculated and experimental 1H NMR chemical shifts. The evidences of thiosemicarbazone derivatives making H-bond interaction to solvent have provide us insights on how they can interact with a potential A. aegypti's biological target, the Sterol Carrier Protein-2.
AMMARI, Zied; Nier, Francis
2015-01-01
49 pages International audience We consider the quantum dynamics of many bosons systems in the mean field limit with a singular pair-interaction potential, including the attractive or repulsive Coulombic case in three dimensions. By using a measure transportation technique, we show that Wigner measures propagate along the nonlinear Hartree flow. Such property was previously proved only for bounded potentials in our previous works with a slightly different strategy.
Ammari, Zied
2011-01-01
We consider the quantum dynamics of many bosons systems in the mean field limit with a singular pair-interaction potential, including the attractive or repulsive Coulombic case in three dimensions. By using a measure transportation technique, we show that Wigner measures propagate along the nonlinear Hartree flow. Such property was previously proved only for bounded potentials in our previous works with a slightly different strategy.
Interacting particles in a periodically moving potential: Traveling wave and transport
Chatterjee, Rakesh; Chatterjee, Sakuntala; Pradhan, Punyabrata; Manna, S.S.
2014-01-01
We study a system of interacting particles in a periodically moving external potential, within the simplest possible description of paradigmatic symmetric exclusion process on a ring. The model describes diffusion of hardcore particles where the diffusion dynamics is locally modified at a uniformly moving defect site, mimicking the effect of the periodically moving external potential. The model, though simple, exhibits remarkably rich features in particle transport, such as polarity reversal ...
Directory of Open Access Journals (Sweden)
Hsin-Hui Tsai
Full Text Available BACKGROUND: The risks attributed to drug-herb interactions, even when known, are often ignored or underestimated, especially for those involving anti-clotting drugs and Chinese medicines. The aim of this study was to structurally search and evaluate the existing evidence-based data associated with potential drug interactions between anticoagulant/antiplatelet drugs and Chinese herbal medicines (CHMs and evaluate the documented mechanisms, consequences, and/or severity of interactions. METHODOLOGY AND FINDINGS: Information related to anticoagulant/antiplatelet drug-CHM interactions was retrieved from eight interaction-based textbooks, four web resources and available primary biomedical literature. The primary literature searches were conducted in English and/or Chinese from January 2000 through December 2011 using the secondary databases (e.g., PubMed, Airiti Library, China Journal full-text database. The search terms included the corresponding medical subject headings and key words. Herbs or natural products not used as a single entity CHM or in Chinese Medicinal Prescriptions were excluded from further review. The corresponding mechanisms and severity ratings of interactions were retrieved using MicroMedex®, Lexicomp® and Natural Medicines Comprehensive Database®. Finally, we found 90 single entity CHMs contributed to 306 documented drug-CHM interactions. A total of 194 (63.4% interactions were verified for its evidence describing possible mechanisms and severity. Of them, 155 interactions (79.9% were attributable to pharmacodynamic interactions, and almost all were rated as moderate to severe interactions. The major consequences of these interactions were increased bleeding risks due to the additive anticoagulant or antiplatelet effects of the CHMs, specifically danshen, dong quai, ginger, ginkgo, licorice, and turmeric. CONCLUSIONS/SIGNIFICANCE: Conventional anticoagulants and antiplatelet drugs were documented to have harmful interactions
Directory of Open Access Journals (Sweden)
van Duijn Cornelia
2010-10-01
Full Text Available Abstract Background Presence of interaction between a genotype and certain factor in determination of a trait's value, it is expected that the trait's variance is increased in the group of subjects having this genotype. Thus, test of heterogeneity of variances can be used as a test to screen for potentially interacting single-nucleotide polymorphisms (SNPs. In this work, we evaluated statistical properties of variance heterogeneity analysis in respect to the detection of potentially interacting SNPs in a case when an interaction variable is unknown. Results Through simulations, we investigated type I error for Bartlett's test, Bartlett's test with prior rank transformation of a trait to normality, and Levene's test for different genetic models. Additionally, we derived an analytical expression for power estimation. We showed that Bartlett's test has acceptable type I error in the case of trait following a normal distribution, whereas Levene's test kept nominal Type I error under all scenarios investigated. For the power of variance homogeneity test, we showed (as opposed to the power of direct test which uses information about known interacting factor that, given the same interaction effect, the power can vary widely depending on the non-estimable direct effect of the unobserved interacting variable. Thus, for a given interaction effect, only very wide limits of power of the variance homogeneity test can be estimated. Also we applied Levene's approach to test genome-wide homogeneity of variances of the C-reactive protein in the Rotterdam Study population (n = 5959. In this analysis, we replicate previous results of Pare and colleagues (2010 for the SNP rs12753193 (n = 21, 799. Conclusions Screening for differences in variances among genotypes of a SNP is a promising approach as a number of biologically interesting models may lead to the heterogeneity of variances. However, it should be kept in mind that the absence of variance heterogeneity for
The potential of protein-nanomaterial interaction for advanced drug delivery.
Peng, Qiang; Mu, Huiling
2016-03-10
Nanomaterials, like nanoparticles, micelles, nano-sheets, nanotubes and quantum dots, have great potentials in biomedical fields. However, their delivery is highly limited by the formation of protein corona upon interaction with endogenous proteins. This new identity, instead of nanomaterial itself, would be the real substance the organs and cells firstly encounter. Consequently, the behavior of nanomaterials in vivo is uncontrollable and some undesired effects may occur, like rapid clearance from blood stream; risk of capillary blockage; loss of targeting capacity; and potential toxicity. Therefore, protein-nanomaterial interaction is a great challenge for nanomaterial systems and should be inhibited. However, this interaction can also be used to functionalize nanomaterials by forming a selected protein corona. Unlike other decoration using exogenous molecules, nanomaterials functionalized by selected protein corona using endogenous proteins would have greater promise for clinical use. In this review, we aim to provide a comprehensive understanding of protein-nanomaterial interaction. Importantly, a discussion about how to use such interaction is launched and some possible applications of such interaction for advanced drug delivery are presented. PMID:26812004
Institute of Scientific and Technical Information of China (English)
YU; Xuecai; YE; Yutang; WU; Yunfeng; XIE; Kang; CHENG; Lin
2005-01-01
The critical temperature of Bose-Einstein condensation at minimum momentum state for weakly interacting Bose gases in a power-law potential and the deviation of the critical temperature from ideal bose gas are studied. The effect of interaction on the critical temperature is ascribed to the ratiao α/λc, where α is the scattering length for s wave and λc is de Broglie wavelength at critical temperature. As α/λc<<1/(2π)2, the interaction is negligible. The presented deviation of the critical temperature for three dimensional harmonic potential is well in agreement with recent measurement of critical temperature for 87Rb bose gas trapped in a harmonic well.
The potential of protein-nanomaterial interaction for advanced drug delivery
DEFF Research Database (Denmark)
Peng, Qiang; Mu, Huiling
2016-01-01
Nanomaterials, like nanoparticles, micelles, nano-sheets, nanotubes and quantum dots, have great potentials in biomedical fields. However, their delivery is highly limited by the formation of protein corona upon interaction with endogenous proteins. This new identity, instead of nanomaterial itself......, would be the real substance the organs and cells firstly encounter. Consequently, the behavior of nanomaterials in vivo is uncontrollable and some undesired effects may occur, like rapid clearance from blood stream; risk of capillary blockage; loss of targeting capacity; and potential toxicity....... Therefore, protein-nanomaterial interaction is a great challenge for nanomaterial systems and should be inhibited. However, this interaction can also be used to functionalize nanomaterials by forming a selected protein corona. Unlike other decoration using exogenous molecules, nanomaterials functionalized...
International Nuclear Information System (INIS)
The computational technique of interatomic interaction potentials in the presence of ionized states is developed. Using aluminium as an example, they are obtained for atoms with different ionization degree. The molecular-dynamic modeling of atom transfer in crystal lattice has shown that ion emission from fast charged particle track near surface (coulomb explosion) is possible if the life time of ionized states is 10-13 s or more. On the base of pseudopotential approach behaviour of interaction potentials in conditions of electron subsystem excitation is analyzed. It has been found out that thermal tailing of Fermi surface does not result in essential change of interatomic interaction forces, and the local increase of conduction electrons concentration induces softening of crystal lattice when configuration with lesser interatomic distance becomes equilibrium
Takeuchi, Wataru
2013-10-01
Since in impact-collision ion scattering spectroscopy (ICISS) data analysis the interaction potential represented by the screening length as the screening effect is not satisfactorily established up to the present, we introduce commonly the correction factor in the screening length. Previously, Yamamura, Takeuchi and Kawamura (YTK) have suggested the theory taking the shell effect of electron distributions into account for the correction factor to Firsov screening length in the Moliere potential. The application of YTK theory to the evaluation of screening length corrections for the interaction potentials in ICISS manifested that the screening length corrections calculated by the YTK theory agree almost with those determined by simulations or numerical calculations in ICISS and its variants data analyses, being superior to the evaluation of screening length corrections with the O'Connor and Biersack (OB) formula.
Energy Technology Data Exchange (ETDEWEB)
Takeuchi, Wataru, E-mail: take@sp.ous.ac.jp
2013-10-15
Since in impact-collision ion scattering spectroscopy (ICISS) data analysis the interaction potential represented by the screening length as the screening effect is not satisfactorily established up to the present, we introduce commonly the correction factor in the screening length. Previously, Yamamura, Takeuchi and Kawamura (YTK) have suggested the theory taking the shell effect of electron distributions into account for the correction factor to Firsov screening length in the Moliere potential. The application of YTK theory to the evaluation of screening length corrections for the interaction potentials in ICISS manifested that the screening length corrections calculated by the YTK theory agree almost with those determined by simulations or numerical calculations in ICISS and its variants data analyses, being superior to the evaluation of screening length corrections with the O’Connor and Biersack (OB) formula.
Willemsen, Oscar H.; Kuipers, Laurens; Werf, van der Kees O.; Grooth, de Bart G.; Greve, Jan
2000-01-01
The thermal movement of an atomic force microscope (AFM) tip is used to reconstruct the tip-surface interaction potential. If a tip is brought into the vicinity of a surface, its movement is governed by the sum of the harmonic cantilever potential and the tip-surface interaction potential. By simula
Association of COMT and COMT-DRD2 interaction with creative potential
Directory of Open Access Journals (Sweden)
Shun eZhang
2014-04-01
Full Text Available Several lines of evidence suggest that genes involved in dopamine (DA transmission may contribute to creativity. Among these genes, the catechol-O-methyltransferase gene (COMT and the dopamine D2 receptor gene (DRD2 are the most promising candidates. Our previous study has revealed evidence for the involvement of DRD2 in creative potential. The present study extended our previous study by systematically exploring the association of COMT with creative potential as well as the interaction between COMT and DRD2. Twelve single nucleotide polymorphisms (SNPs covering COMT were genotyped in 543 healthy Chinese college students whose creative potentials were assessed by divergent thinking tests. Single SNP analysis showed that rs174697 was nominally associated with verbal originality, two SNPs (rs737865 and rs5993883 were nominally associated with figural fluency, and two SNPs (rs737865 and rs4680 were nominally associated with figural originality. Haplotype analysis showed that, the TCT and CCT haplotype (rs737865-rs174675-rs5993882 were nominally associated with figural originality, and the TATGCAG and CGCGGGA haplotype (rs4646312-rs6269-rs4633-rs6267-rs4818-rs4680-rs769224 were nominally associated with figural originality and verbal flexibility, respectively. However, none of these nominal findings survived correction for multiple testing. Gene-gene interaction analysis identified one significant four-way interaction of rs174675 (COMT, rs174697 (COMT, rs1076560 (DRD2 and rs4436578 (DRD2 on verbal fluency, one significant four-way interaction of rs174675 (COMT, rs4818 (COMT, rs1076560 (DRD2 and rs4648317 (DRD2 on verbal flexibility, and one significant three-way interaction of rs5993883 (COMT, rs4648319 (DRD2 and rs4648317 (DRD2 on figural flexibility. In conclusion, the present study provides nominal evidence for the involvement of COMT in creative potential and suggests that DA related genes may act in coordination to contribute to creativity.
A Study on Potential of Integrating Multimodal Interaction into Musical Conducting Education
Siang, Gilbert Phuah Leong; Yong, Pang Yee
2010-01-01
With the rapid development of computer technology, computer music has begun to appear in the laboratory. Many potential utility of computer music is gradually increasing. The purpose of this paper is attempted to analyze the possibility of integrating multimodal interaction such as vision-based hand gesture and speech interaction into musical conducting education. To achieve this purpose, this paper is focus on discuss some related research and the traditional musical conducting education. To do so, six musical conductors had been interviewed to share their musical conducting learning/ teaching experience. These interviews had been analyzed in this paper to show the syllabus and the focus of musical conducting education for beginners.
International Nuclear Information System (INIS)
We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions
Energy Technology Data Exchange (ETDEWEB)
Yigit, Cemil; Dzubiella, Joachim, E-mail: joachim.dzubiella@helmholtz-berlin.de [Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, 14109 Berlin (Germany); Helmholtz Virtual Institute “Multifunctional Biomaterials for Medicine,” 14513 Teltow (Germany); Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin (Germany); Heyda, Jan [Department of Physical Chemistry, University of Chemistry and Technology, Prague, 166 28 Praha 6 (Czech Republic)
2015-08-14
We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions.
Murtaza, Ghulam; Khan, Muhammad Yasir Ghani; Azhar, Saira; Khan, Shujaat Ali; Khan, Tahir M
2016-03-01
Drug-drug interactions (DDIs) may result in the alteration of therapeutic response. Sometimes they may increase the untoward effects of many drugs. Hospitalized cardiac patients need more attention regarding drug-drug interactions due to complexity of their disease and therapeutic regimen. This research was performed to find out types, prevalence and association between various predictors of potential drug-drug interactions (pDDIs) in the Department of Cardiology and to report common interactions. This study was performed in the hospitalized cardiac patients at Ayub Teaching Hospital, Abbottabad, Pakistan. Patient charts of 2342 patients were assessed for pDDIs using Micromedex® Drug Information. Logistic regression was applied to find predictors of pDDIs. The main outcome measure in the study was the association of the potential drug-drug interactions with various factors such as age, gender, polypharmacy, and hospital stay of the patients. We identified 53 interacting-combinations that were present in total 5109 pDDIs with median number of 02 pDDIs per patient. Overall, 91.6% patients had at least one pDDI; 86.3% were having at least one major pDDI, and 84.5% patients had at least one moderate pDDI. Among 5109 identified pDDIs, most were of moderate (55%) or major severity (45%); established (24.2%), theoretical (18.8%) or probable (57%) type of scientific evidence. Top 10 common pDDIs included 3 major and 7 moderate interactions. Results obtained by multivariate logistic regression revealed a significant association of the occurrence of pDDIs in patient with age of 60 years or more (p Older patients, patients with longer hospital stay and with elevated number of prescribed drugs were at higher risk of pDDIs. PMID:27013915
Directory of Open Access Journals (Sweden)
Ioanna Martínez
2015-04-01
Full Text Available Context: Herbal drugs are a mixture of active compounds and the chemical complexity of each formulation increase with the possibility of interactions between them and conventional drugs. Many mechanisms are implicated in the interactions; scientific community has dedicated the attentions to enzymes as P-gp and CYP450. Aims: To investigate in the literature the principal plants with suspicions of adverse reactions in Cuba and their potential interactions with conventional drugs. Methods: PubMed was the database used as source of information until February 2014. Key words: Herb-Drug, Drug-Plant, Herbal–Drug, Interactions with scientific names of plants was used. Information was structured and analysed with EndNote X4. Analysis and integration of the information: Allium sativum L. (garlic was the plant with the high number of studies related with CYP450 and P-gp. Plants with great demand as Morinda citrifolia L. (noni, Psidium guajava L. (guayaba, Zingiber officinale Roscoe (ginger and Eucalyptus spp. (eucalyptus have a very small number of studies. The professionals of the health should keep in mind the possibility of interactions between herbal products and conventional drugs to increase the effectiveness of phytotherapy. Conclusions: It is necessary enhance reports and investigations and to put to disposition of the system of health information on the interactions of plants and to stimulate the investigation that offers information for the rational use of our medicinal plants.
Indian Academy of Sciences (India)
S Lakshmi; Swapan K Pati
2003-10-01
We consider an interacting one-dimensional molecular wire attached to two metal electrodes on either side of it. The electrostatic potential profile across the wire-electrode interface has been deduced solving the Schrodinger and Poisson equations self-consistently. Since the Poisson distribution crucially depends on charge densities, we have considered different Hamiltonian parameters to model the nanoscale wire. We find that for very weak electron correlations, the potential gradient is almost zero in the middle of the wire but are large near the chain ends. However, for strong correlations, the potential is essentially a ramp function. The nonlinear current, obtained from the scattering formalism, is found to be less with the ramp potential than for weak correlations. Some of the interesting features in current-voltage characteristics have been explained using one-electron formalism and instabilities in the system.
An effective interaction derived from HJ potential for use in TDA and RPA calculations
International Nuclear Information System (INIS)
An effective interaction is derived by fitting the matrix elements of a sum of Yukawa terms to the G-matrix elements of a sum of Yukawa terms to the G-matrix elements derived from the Hamada-Johnston potential. Central, spin-orbit and tensor components are taken into account. Numerical results are given and compared with those obtained from the Paris and Reid potentials. As an application, the excitation spectra in 16O are investigated in the framework of the TDA and RPA. (author). 12 refs, 3 tabs
Reconstructing interaction potentials in thin films from real-space images
Gienger, Jonas; Severin, Nikolai; Rabe, Jürgen P.; Sokolov, Igor M.
2016-04-01
We demonstrate that an inverse Monte Carlo approach allows one to reconstruct effective interaction potentials from real-space images. The method is exemplified on monomolecular ethanol-water films imaged with scanning force microscopy, which provides the spatial distribution of the molecules. Direct Monte Carlo simulations with the reconstructed potential allow for obtaining characteristics of the system which are unavailable in the experiment, such as the heat capacity of the monomolecularly thin film, and for a prediction of the critical temperature of the demixing transition.
The interaction potential of NO-H2 in ground and A Rydberg state
Pajón-Suárez, Pedro; Valentín-Rodríguez, Mónica; Hernández-Lamoneda, Ramón
2016-08-01
The interaction potential for the ground and A Rydberg state of NO-H2 has been calculated using high level ab initio methods. The complex is very floppy in nature and large amplitude motions are expected to characterize its dynamics. The ground state is characterized by two very close-lying states which exhibit crossings. By analogy with other complexes the Rydberg state is characterized by much smaller well depth and larger intermolecular distance. We compare with model potentials used in previous molecular dynamics simulations of photoexcitation and relaxation and conclude on the importance of performing new studies.
International Nuclear Information System (INIS)
The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP3 through IP6
Potential of lateral interactions of CO on Pt (111) fitted to recent STM images
Myshlyavtsev, Alexander V.; Stishenko, Pavel V.
2015-12-01
Monolayers of carbon monoxide (CO) on Pt(111) surfaces are one of the most studied adsorption systems. However, molecular models of this system still do not take into account the reliable potential of lateral interactions between adsorbed CO molecules. Recent advances in experimental technique have brought high-resolution real-space images of CO/Pt(111) monolayers. For example, Yang et al. (J. Phys. Chem. C 117 (2013) 16429-16437) found island structures for coverages from 0.11 to 0.25 ML. In this study we have shown that these island structures can be explained with long-range oscillating lateral interactions. Parameters of the proposed potential were fitted to experimental scanning tunneling microscopy images with a series of Monte Carlo simulations.
Multiple scattering of low energy ions in matter: Influence of energy loss and interaction potential
International Nuclear Information System (INIS)
In this paper, the effect of inelastic energy loss and interaction potential on transmitted ions at low energy is studied. For this purpose, angular distributions of slow He+ ions transmitted through thin Ag films are calculated using the theory of multiple scattering. Thin films (20–50 Å at 2 keV and 50–200 Å at 10 keV) are considered so that the total path length of transmitted ions can be approximated by the value of the target thickness in this calculation. The corresponding values of the relative energy loss ΔE/E are comprised between 0.04 and 0.17. We show that even if low values of the thickness are considered, the total energy loss of ions in the target should be included in the calculation. These calculated angular distributions are also influenced by the potential used to describe the interaction between the incident ion and the target atom
Multiple scattering of low energy ions in matter: Influence of energy loss and interaction potential
Energy Technology Data Exchange (ETDEWEB)
Mekhtiche, A. [Laboratoire SNIRM, Faculté de Physique, Université des Sciences et de la Technologie Houari Boumediene (USTHB), BP 32 El Alia, Bab Ezzouar, Algiers (Algeria); Faculté des Sciences et de la Technologie, Université Yahia Farès de Médéa (Algeria); Khalal-Kouache, K., E-mail: kkouache@yahoo.fr [Laboratoire SNIRM, Faculté de Physique, Université des Sciences et de la Technologie Houari Boumediene (USTHB), BP 32 El Alia, Bab Ezzouar, Algiers (Algeria)
2015-07-01
In this paper, the effect of inelastic energy loss and interaction potential on transmitted ions at low energy is studied. For this purpose, angular distributions of slow He{sup +} ions transmitted through thin Ag films are calculated using the theory of multiple scattering. Thin films (20–50 Å at 2 keV and 50–200 Å at 10 keV) are considered so that the total path length of transmitted ions can be approximated by the value of the target thickness in this calculation. The corresponding values of the relative energy loss ΔE/E are comprised between 0.04 and 0.17. We show that even if low values of the thickness are considered, the total energy loss of ions in the target should be included in the calculation. These calculated angular distributions are also influenced by the potential used to describe the interaction between the incident ion and the target atom.
Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory.
Ansorg, Kay; Tafipolsky, Maxim; Engels, Bernd
2013-09-01
Symmetry-adapted perturbation theory (SAPT) is used to decompose the total intermolecular interaction energy between the ammonium cation and a benzene molecule into four physically motivated individual contributions: electrostatics, exchange, dispersion, and induction. Based on this rigorous decomposition, it is shown unambiguously that both the electrostatic and the induction energy components contribute almost equally to the attractive forces stabilizing the dimer with a nonnegligible contribution coming from the dispersion term. A polarizable potential model for the interaction of ammonium cation with benzene is parametrized by fitting these four energy components separately using the functional forms of the AMOEBA force field augmented with the missing charge penetration energy term calculated as a sum over pairwise electrostatic energies between spherical atoms. It is shown that the proposed model is able to produce accurate intermolecular interaction energies as compared to ab initio results, thus avoiding error compensation to a large extent. PMID:23924321
Mach-Zehnder interferometry with interacting Bose-Einstein condensates in a double-well potential
International Nuclear Information System (INIS)
Mach-Zehnder interferometry with interacting Bose-Einstein condensates in a double-well potential Particle-wave duality has enabled the construction of interferometers for massive particles such as electrons, neutrons, atoms or molecules. Implementing atom interferometry has required the development of analogues to the optical beam-splitters, phase shifters or recombiners to enable the coherent, i.e. phase-preserving manipulation of quantum superpositions. While initially demonstrating the wave nature of particles, atom interferometers have evolved into some of the most advanced devices for precision measurement, both for technological applications and tests of the fundamental laws of nature. Bose- Einstein condensates (BEC) of ultracold atoms are particular matter waves: they exhibit a collective many-body wave function and macroscopic coherence properties. As such, they have often been considered as an analogue to optical laser elds and it is natural to wonder whether BECs can provide to atom interferometry a similar boost as the laser brought to optical interferometry. One fundamental dierence between atomic BECs and lasers elds is the presence of atomic interactions, yielding an intrinsic non-linearity. On one hand, interactions can lead to eects destroying the phase coherence and limiting the interrogation time of trapped BEC interferometers. On the other hand, they can be used to generate nonclassical (e.g. squeezed) states to improve the sensitivity of interferometric measurements beyond the standard quantum limit (SQL). In this thesis, we present the realization of a full Mach-Zehnder interferometric sequence with trapped, interacting BECs con ned on an atom chip. Our interferometer relies on the coherent manipulation of a BEC in a magnetic double-well potential. For this purpose, we developed a novel type of matter-wave recombiner, an element which so far was missing in BEC atom optics. We have been able to exploit interactions to generate a squeezed
Herbal Medicines in Brazil: Pharmacokinetic Profile and Potential Herb-Drug Interactions
JoseMariaPrieto
2014-01-01
A plethora of active compounds found in herbal medicines can serve as substrate for enzymes involved in the metabolism of xenobiotics. When a medicinal plant is co-administered with a conventional drug and little or no information is known about the pharmacokinetics of the plant metabolites, there is an increased risk of potential herb-drug interactions. Moreover, genetic polymorphisms in a population may act to predispose individuals to adverse reactions. The use of herbal medicines is rapid...
The effective potential and fixed point of QED with four-fermion interaction
International Nuclear Information System (INIS)
We consider quantum electrodynamics in the quenched approximation including a four-fermion interaction with coupling constant g. The effective potential at stationary points is computed as a function of the coupling constant α and g. We find a minimum of energy in the (α,g) plane for α sub(c) = π/3 and g>Ο(1), arguing that this is an indication of the existence of a fixed point in this theory. (author)
Chow, Cheryl-Emiliane T.; Danielle M Winget; White, Richard A.; Steven J Hallam; Suttle, Curtis A.
2015-01-01
Viral diversity and virus-host interactions in oxygen-starved regions of the ocean, also known as oxygen minimum zones (OMZs), remain relatively unexplored. Microbial community metabolism in OMZs alters nutrient and energy flow through marine food webs, resulting in biological nitrogen loss and greenhouse gas production. Thus, viruses infecting OMZ microbes have the potential to modulate community metabolism with resulting feedback on ecosystem function. Here, we describe viral communities in...
Winter, J. C.; Eckler, J.R.; Rice, K. C.; Rabin, R. A.
2005-01-01
Previous investigations in our laboratory have found that the stimulus effects of the hallucinogenic serotonergic agonists DOM and LSD are potentiated by phencyclidine [PCP], a non-competitive NMDA antagonist. Also suggestive of behaviorally significant serotonergic/glutamatergic interactions is our finding that stimulus control by both PCP and LSD is partially antagonized by the mGlu2/3 agonist, LY 379268. These observations coupled with the fact that the stimulus effects of LSD and DOM are ...
Thrush, S. F.; Hewitt, J E; Parkes, S; Lohrer, A.M.; Pilditch, C.A.; Woodin, S.A.; Wethey, D. S.; Chiantore, M.; Asnaghi, V; de Juan, S.; Kraan, C.; Rodil, I.; Savage, C; Van Colen, C.
2014-01-01
Thresholds profoundly affect our understanding and management of ecosystem dynamics, but we have yet to develop practical techniques to assess the risk that thresholds will be crossed. Combining ecological knowledge of critical system interdependencies with a large-scale experiment, we tested for breaks in the ecosystem interaction network to identify threshold potential in real-world ecosystem dynamics. Our experiment with the bivalves Macomona liliana and Austrovenus stutchburyi on marine s...
Multi-time Schrödinger equations cannot contain interaction potentials
International Nuclear Information System (INIS)
Multi-time wave functions are wave functions that have a time variable for every particle, such as ϕ(t1,x1,...,tN,xN). They arise as a relativistic analog of the wave functions of quantum mechanics but can be applied also in quantum field theory. The evolution of a wave function with N time variables is governed by N Schrödinger equations, one for each time variable. These Schrödinger equations can be inconsistent with each other, i.e., they can fail to possess a joint solution for every initial condition; in fact, the N Hamiltonians need to satisfy a certain commutator condition in order to be consistent. While this condition is automatically satisfied for non-interacting particles, it is a challenge to set up consistent multi-time equations with interaction. We prove for a wide class of multi-time Schrödinger equations that the presence of interaction potentials (given by multiplication operators) leads to inconsistency. We conclude that interaction has to be implemented instead by creation and annihilation of particles, which, in fact, can be done consistently [S. Petrat and R. Tumulka, “Multi-time wave functions for quantum field theory,” Ann. Physics (to be published)]. We also prove the following result: When a cut-off length δ > 0 is introduced (in the sense that the multi-time wave function is defined only on a certain set of spacelike configurations, thereby breaking Lorentz invariance), then the multi-time Schrödinger equations with interaction potentials of range δ are consistent; however, in the desired limit δ → 0 of removing the cut-off, the resulting multi-time equations are interaction-free, which supports the conclusion expressed in the title
Skyrme-type effective forces in nuclei and properties of ion-ion interactions potentials
International Nuclear Information System (INIS)
The ion-ion interaction potentials between three pairs of colliding nuclei: O-O, O-Ca and Ca-Ca have been analyzed within the extended Local-Scale Transformation method with various Skyrme-type effective forces using the known sudden approximation with Thomas-Fermi term for the kinetic energy density functional. It turns out that the interaction potentials do not depend significantly on the particular variational parameters used but their properties are strongly affected by the choice of effective interaction. It has been demonstrated that in the physically significant region of the distance R between the two colliding nuclei, the volume term (∝ ρ2) dominates together with the three-body term (∝ ρσ+2), the kinetic energy terms (∝ τ and ∝ τ.ρ) are smaller while the surface term (∝ (∇ρ)2) is ignorable in any case. This allows to relate the properties of the ion-ion interaction potential to the characteristics of the infinitive nuclear matter associated with the Skyrme-type forces used. One has particularly in mind the nuclear incompressibility coefficient K ∞, asymmetry energy J∞ and the effective mass ratio m*∞/m. The main conclusion is that the ion-ion interaction potential gives possibilities to make a clear difference between the forces with one-third and one-sixth power density dependence (σ = 1/3 or 1/6) and the forces with a linear one (σ = 1). In both cases the depth of the potential Vmin = V(Rmin) has a constant behaviour as a function of K∞, J∞ and m*∞/m. The deeper potentials uniquely support the forces with σ = 1/3 or 1/6. At the same time different almost linear dependencies are obtained for the distance Rmin as a function of K∞, J∞ and m*∞/m in both cases: σ = 1/3 or 1/6 and σ = 1. 1 tab., 6 figs., 11 refs. (author)
Effective interactions for valence-hole nuclei with modern meson-exchange potential models
International Nuclear Information System (INIS)
Within the framework of the folded-diagram theory, the authors have studied the effective interaction appropriate for hole-hole nuclei in the mass regions of 16O and 40Ca, using the Bonn and Paris potential models. To sum up the folded diagrams the renormalization procedure of Lee and Suzuki has been employed, using a so-called Q-box in which were included all one-body and two-body irreducible valence-linked diagrams through third order in perturbation theory. Discrepancies for the mass dependence of the effective interaction for several JT configurations with respect to empirically deduced mass dependencies is reported. The role of core polarization processes through third order were found to be one of the mechanisms behind these discrepancies. Compared to the results obtained with the Paris potential, more attraction is introduced by the Bonn potential for all matrix elements of concerns, a result which agrees well with previous findings for the particle-particle interaction in the same mass regions. A qualitative agreements with experimental data is obtained. 31 refs., 6 figs., 8 tabs
Energy Technology Data Exchange (ETDEWEB)
Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu [Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, Wisconsin 53706 (United States); Elstner, Marcus [Theoretische Chemische Biologie, Universität Karlsruhe, Kaiserstr. 12, 76131 Karlsruhe (Germany)
2015-08-28
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.
International Nuclear Information System (INIS)
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets
Optical interaction potentials from differential cross section measurements at thermal energies
International Nuclear Information System (INIS)
Differential cross sections for He(23S) + Ar have been measured in the relative kinetic energy range from 20 to 480 MeV. At low kinetic energies the small-angle oscillations are resolved, so that it was possible to derive an accurate complex or optical interaction potential. The velocity dependence of the ionization and total cross sections calculated from this optical potential is in good agreement with experimental results. Orbiting resonances are predicted at low velocities. The derived potential is unusually soft for large internuclear distances, where the argon atom penetrates only the diffuse He(2s) orbital. The repulsion becomes much harder when the argon atom starts to overlap the He(1s) orbital. (author)
Dirac equation for the Hulthén potential within the Yukawa-type tensor interaction
Institute of Scientific and Technical Information of China (English)
Oktay Aydo(g)du; Elham Maghsoodi; Hassan Hassanabadi
2013-01-01
Using the Nikiforov-Uvarov (NU) method,pseudospin and spin symmetric solutions of the Dirac equation for the scalar and vector Hulthén potentials with the Yukawa-type tensor potential are obtained for an arbitrary spin-orbit coupling quantum number κ.We deduce the energy eigenvalue equations and corresponding upper-and lower-spinor wave functions in both the pseudospin and spin symmetry cases.Numerical results of the energy eigenvalue equations and the upper-and lower-spinor wave functions are presented to show the effects of the external potential and particle mass parameters as well as pseudospin and spin symmetric constants on the bound-state energies and wave functions in the absence and presence of the tensor interaction.
International Nuclear Information System (INIS)
Differential cross sections for He(21S) + Ar have been measured for six relative kinetic energies between 21 and 180 meV. At low kinetic energies the small-angle oscillations are clearly resolved. Except for the lowest energy (21 meV) a well resolved rainbow peak is observed in the differential cross sections. The real and imaginary parts of the interaction potential are obtained from the data. The real part has an intermediate maximum in the potential (ΔE = 25 meV, rsub(max) = 7 au) which causes the rainbow peaks. The imaginary part can be expressed by an exponential plus a Gaussian. The velocity dependence of the total and ionization cross sections is calculated and the possibility of an energy-dependent width of the potential is indicated. Good agreement is obtained with the measured temperature dependence of the ionization rate constant and the velocity dependence of the ionization cross section. The observed peculiarities of the Penning electron energy distributions can be explained naturally from the proposed potential. Quantum-mechanical deflection functions are calculated and it is shown that the width of the potential has only a small influence on them. Classical trajectories are calculated to illuminate certain features of the scattering process. The qualitative similarity of the proposed potential to that used for heavy-ion scattering at energies of about 100 MeV is discussed. (author)
Energy Technology Data Exchange (ETDEWEB)
Cherkouk, A.; Liebe, M.; Luetke, L.; Moll, H.; Stumpf, T. [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Inst. of Resource Ecology
2015-07-01
The long-term safety of nuclear waste in a deep geological repository is an important issue in our society. Microorganisms indigenous to potential host rocks are able to influence the oxidation state, speciation and therefore the mobility of radionuclides as well as gas generation or canister corrosion. Therefore, for the safety assessment of such a repository it is necessary to know which microorganisms are present in the potential host rocks (e.g. clay, salt) and if these microorganisms can influence the performance of a repository. Microbial diversity in potential host rocks for geological disposal of nuclear waste was analyzed by culture-independent molecular biological methods (e.g. 16S rRNA gene retrieval) as well as enrichment and isolation of indigenous microbes. Among other isolates, a Paenibacillus strain, as a representative of Firmicutes, was recovered in R2A media under anaerobic conditions from Opalinus clay from the Mont Terri in Switzerland. Accumulation experiments and potentiometric titrations showed a strong interaction of Paenibacillus sp. cells with U(VI) within a broad pH range (3-7). Additionally, the interactions of the halophilic archaeal strain Halobacterium noricense DSM 15987, a salt rock representative reference strain, with U(VI) at high ionic strength was investigated. After 48 h the cells were still alive at uranium concentrations up to 60 μM, which demonstrates that Halobacterium noricense can tolerate uranium concentrations up to this level. The formed uranium sorption species were examined with time-resolved laser-induced fluorescence spectroscopy (TRLFS). The results about the microbial communities present in potential host rocks for nuclear waste repositories and their interactions with radionuclides contribute to the safety assessment of a prospective nuclear waste repository.
International Nuclear Information System (INIS)
The long-term safety of nuclear waste in a deep geological repository is an important issue in our society. Microorganisms indigenous to potential host rocks are able to influence the oxidation state, speciation and therefore the mobility of radionuclides as well as gas generation or canister corrosion. Therefore, for the safety assessment of such a repository it is necessary to know which microorganisms are present in the potential host rocks (e.g. clay, salt) and if these microorganisms can influence the performance of a repository. Microbial diversity in potential host rocks for geological disposal of nuclear waste was analyzed by culture-independent molecular biological methods (e.g. 16S rRNA gene retrieval) as well as enrichment and isolation of indigenous microbes. Among other isolates, a Paenibacillus strain, as a representative of Firmicutes, was recovered in R2A media under anaerobic conditions from Opalinus clay from the Mont Terri in Switzerland. Accumulation experiments and potentiometric titrations showed a strong interaction of Paenibacillus sp. cells with U(VI) within a broad pH range (3-7). Additionally, the interactions of the halophilic archaeal strain Halobacterium noricense DSM 15987, a salt rock representative reference strain, with U(VI) at high ionic strength was investigated. After 48 h the cells were still alive at uranium concentrations up to 60 μM, which demonstrates that Halobacterium noricense can tolerate uranium concentrations up to this level. The formed uranium sorption species were examined with time-resolved laser-induced fluorescence spectroscopy (TRLFS). The results about the microbial communities present in potential host rocks for nuclear waste repositories and their interactions with radionuclides contribute to the safety assessment of a prospective nuclear waste repository.
Institute of Scientific and Technical Information of China (English)
孙桂华; 杨向东; 朱俊; 王彩霞
2002-01-01
In this paper, we present the uniform interaction potentials for helium atoms and halogen hydride molecules (HF,HC1 and HBr). The differential cross sections are calculated using the above interaction potentials for the He-HF,HCl and HBr systems, respectively, and the results of the calculations are found to be in agreement with the existingtheoretical results and experimental data.
Indian Academy of Sciences (India)
Keshab C Panda; Binod C Sahu; Jhasaketan Bhoi
2014-05-01
The direct part of real − interaction potential is calculated in the simple folding model using density-dependent Brink–Boeker effective interaction. The simple folding potentials calculated from the short- and finite-range components of this effective interaction are compared with their corresponding double folding results obtained from the oscillator model wave function to establish the relative accuracy of the model. It is found that the direct part of real – interaction potential calculated in the simple folding model is reliable.
Medication use and potential drug interactions in pediatric patients with infectious diseases.
Lisby, S M; Nahata, M C
1987-04-01
Infectious diseases are the most common type of illness in pediatric patients. Limited data are available, however, about the most frequently prescribed drugs for children in pediatric infectious diseases units. The authors prospectively evaluated medication records of 493 children over a 5-month period to determine the pattern of drug prescribing and incidence of potential drug interactions in children admitted to the infectious diseases unit in a pediatric hospital. Antimicrobial agents were the most frequently prescribed class of drugs, comprising 60% of all drug orders. Of all antibiotics used during this period, ampicillin was the most common (24% of antibiotic orders). Ceftriaxone, cefuroxime, and gentamicin were also used frequently and consisted of 15%, 10%, and 14% of all orders for anti-infective agents, respectively. Other classes of drugs frequently given to patients on the infectious disease unit were antipyretics (14%), bronchodilators (10%), and anticonvulsants (7%). The incidence of potential drug interactions was 3.5%, the majority involving anticonvulsants. A clinically significant drug interaction was not documented in any of these cases. Observations made from this study may assist in developing clinical pharmacy services and educational programs for pharmacy students. In addition, knowledge of drug use patterns may aid in conducting antibiotic use reviews. PMID:10281735
Interaction grand potential between calcium-silicate-hydrate nanoparticles at the molecular level.
Bonnaud, Patrick A; Labbez, Christophe; Miura, Ryuji; Suzuki, Ai; Miyamoto, Naoto; Hatakeyama, Nozomu; Miyamoto, Akira; Van Vliet, Krystyn J
2016-02-21
Calcium-silicate-hydrate (or C-S-H), an inosilicate, is the major binding phase in cement pastes and concretes and a porous hydrated material made up of a percolated and dense network of crystalline nanoparticles of a mean apparent spherical diameter of ∼5 nm that are each stacks of multiple C-S-H layers. Interaction forces between these nanoparticles are at the origin of C-S-H chemical, physical, and mechanical properties at the meso- and macroscales. These particle interactions and the resulting properties may be affected significantly by nanoparticle density and environmental conditions such as the temperature, relative humidity, or concentration of chemical species in the bulk solution. In this study, we combined grand canonical Monte Carlo simulations and an extension of the mean force integration method to derive the pair potentials. This approach enables realistic simulation of the physical environment surrounding the C-S-H particles. We thus constructed the pair potentials for C-S-H nanoparticles of defined chemical stoichiometry at 10% relative humidity (RH), varying the relative crystallographic orientations at a constant particle density of ρpart ∼ 2.21 mmol L(-1). We found that cohesion between nanoparticles is affected strongly by both the aspect ratio and the crystallographic misorientation of interacting particles. This method and the findings underscore the importance of accounting for relative dimensions and orientation among C-S-H nanoparticles in descriptions of physical and simulated multiparticle aggregates or mesoscale systems. PMID:26866999
A method for computing the inter-residue interaction potentials for reduced amino acid alphabet
Indian Academy of Sciences (India)
Abhinav Luthra; Anupam Nath Jha; G K Ananthasuresh; Saraswathi Vishveswara
2007-08-01
Inter-residue potentials are extensively used in the design and evaluation of protein structures. However, dealing with all (20×20) interactions becomes computationally difficult in extensive investigations. Hence, it is desirable to reduce the alphabet of 20 amino acids to a smaller number. Currently, several methods of reducing the residue types exist; however a critical assessment of these methods is not available. Towards this goal, here we review and evaluate different methods by comparing with the complete (20×20) matrix of Miyazawa-Jernigan potential, including a method of grouping adopted by us, based on multi dimensional scaling (MDS). The second goal of this paper is the computation of inter-residue interaction energies for the reduced amino acid alphabet, which has not been explicitly addressed in the literature until now. By using a least squares technique, we present a systematic method of obtaining the interaction energy values for any type of grouping scheme that reduces the amino acid alphabet. This can be valuable in designing the protein structures.
Directory of Open Access Journals (Sweden)
Ghulam Murtaza
2016-03-01
Full Text Available Drug–drug interactions (DDIs may result in the alteration of therapeutic response. Sometimes they may increase the untoward effects of many drugs. Hospitalized cardiac patients need more attention regarding drug–drug interactions due to complexity of their disease and therapeutic regimen. This research was performed to find out types, prevalence and association between various predictors of potential drug–drug interactions (pDDIs in the Department of Cardiology and to report common interactions. This study was performed in the hospitalized cardiac patients at Ayub Teaching Hospital, Abbottabad, Pakistan. Patient charts of 2342 patients were assessed for pDDIs using Micromedex® Drug Information. Logistic regression was applied to find predictors of pDDIs. The main outcome measure in the study was the association of the potential drug–drug interactions with various factors such as age, gender, polypharmacy, and hospital stay of the patients. We identified 53 interacting-combinations that were present in total 5109 pDDIs with median number of 02 pDDIs per patient. Overall, 91.6% patients had at least one pDDI; 86.3% were having at least one major pDDI, and 84.5% patients had at least one moderate pDDI. Among 5109 identified pDDIs, most were of moderate (55% or major severity (45%; established (24.2%, theoretical (18.8% or probable (57% type of scientific evidence. Top 10 common pDDIs included 3 major and 7 moderate interactions. Results obtained by multivariate logistic regression revealed a significant association of the occurrence of pDDIs in patient with age of 60 years or more (p < 0.001, hospital stay of 7 days or longer (p < 0.001 and taking 7 or more drugs (p < 0.001. We found a high prevalence for pDDIs in the Department of Cardiology, most of which were of moderate severity. Older patients, patients with longer hospital stay and with elevated number of prescribed drugs were at higher risk of pDDIs.
Christensen, Anders S; Cui, Qiang
2015-01-01
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O and S are presented. The RMSD interaction energy is improved from 6.07 kcal/mol to 1...
Computation of Ship Hydrodynamic Interaction Forces in Restricted Waters using Potential Theory
Institute of Scientific and Technical Information of China (English)
Xueqian Zhou; Serge Sutulo; C. Guedes Soares
2012-01-01
A computer code based on the double-body potential flow model and the classic source panel method has been developed to study various problems of hydrodynamic interaction between ships and other objects with solid boundaries including the seabed.A peculiarity of the proposed implementation is the application of the so-called “moving-patch” method for simulating steady boundaries of large extensions.The method is based on an assumption that at any moment just the part of the boundary (“moving patch”) which lies close to the interacting ship is significant for the near-field interaction.For a specific case of the flat bottom,comparative computations were performed to determine optimal dimensions of the patch and of the constituting panels based on the trade-off between acceptable accuracy and reasonable efficiency.The method was applied to estimate the sway force on a ship hull moving obliquely across a dredged channel.The method was validated for a case of ship-to-ship interaction when tank data were available.This study also contains a description of a newly developed spline approximation algorithm necessary for creating consistent discretizations of ship hulls with various degrees of refinement.
Entangling spin-spin interactions of ions in individually controlled potential wells
Wilson, Andrew; Colombe, Yves; Brown, Kenton; Knill, Emanuel; Leibfried, Dietrich; Wineland, David
2014-03-01
Physical systems that cannot be modeled with classical computers appear in many different branches of science, including condensed-matter physics, statistical mechanics, high-energy physics, atomic physics and quantum chemistry. Despite impressive progress on the control and manipulation of various quantum systems, implementation of scalable devices for quantum simulation remains a formidable challenge. As one approach to scalability in simulation, here we demonstrate an elementary building-block of a configurable quantum simulator based on atomic ions. Two ions are trapped in separate potential wells that can individually be tailored to emulate a number of different spin-spin couplings mediated by the ions' Coulomb interaction together with classical laser and microwave fields. We demonstrate deterministic tuning of this interaction by independent control of the local wells and emulate a particular spin-spin interaction to entangle the internal states of the two ions with 0.81(2) fidelity. Extension of the building-block demonstrated here to a 2D-network, which ion-trap micro-fabrication processes enable, may provide a new quantum simulator architecture with broad flexibility in designing and scaling the arrangement of ions and their mutual interactions. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA), ONR, and the NIST Quantum Information Program.
Zuchowski, Piotr S \\
2008-01-01
We investigate the possibility of producing ultracold NH3 molecules by sympathetic cooling in a bath of ultracold atoms. We consider the interactions of NH3 with alkali-metal and alkaline-earth atoms, and with Xe, using ab initio coupled-cluster calculations. For Rb-NH3 and Xe-NH3 we develop full potential energy surfaces, while for the other systems we characterize the stationary points (global and local minima and saddle points). We also calculate isotropic and anisotropic Van der Waals C6 coefficients for all the systems. The potential energy surfaces for interaction of NH3 with alkali-metal and alkaline-earth atoms all show deep potential wells and strong anisotropies. The well depths vary from 887 1/cm for Mg-NH3 to 5104 1/cm for Li-NH3. This suggests that all these systems will exhibit strong inelasticity whenever inelastic collisions are energetically allowed and that sympathetic cooling will work only when both the atoms and the molecules are already in their lowest internal states. Xe-NH3 is more wea...
Assessment of Potential Herb-Drug Interactions among Nigerian Adults with Type-2 Diabetes
Ezuruike, Udoamaka; Prieto, Jose M.
2016-01-01
It is becoming increasingly evident that patients with diabetes do not rely only on prescription drugs for their disease management. The use of herbal medicines is one of the self-management practices adopted by these patients, often without the knowledge of their healthcare practitioners. This study assessed the potential for pharmacokinetic herb-drug interactions (HDIs) amongst Nigerian adult diabetic patients. This was done through a literature analysis of the pharmacokinetic profile of their herbal medicines and prescription drugs, based on information obtained from 112 patients with type-2 diabetes attending two secondary health care facilities in Nigeria. Fifty percent of the informants used herbal medicines alongside their prescription drugs. Worryingly, 60% of the patients taking herbal medicines did not know their identity, thus increasing the risk of unidentified HDIs. By comparing the pharmacokinetic profile of eight identified herbs taken by the patients for the management of diabetes against those of the prescription drugs, several scenarios of potential HDIs were identified and their clinical relevance is discussed. The lack of clinical predictors points toward cultural factors as the influence for herb use, making it more difficult to identify these patients and in turn monitor potential HDIs. In identifying these possible interactions, we have highlighted the need for healthcare professionals to promote a proactive monitoring of patients' use of herbal medicines. PMID:27559312
Assessment of Potential Herb-Drug Interactions among Nigerian Adults with Type-2 Diabetes.
Ezuruike, Udoamaka; Prieto, Jose M
2016-01-01
It is becoming increasingly evident that patients with diabetes do not rely only on prescription drugs for their disease management. The use of herbal medicines is one of the self-management practices adopted by these patients, often without the knowledge of their healthcare practitioners. This study assessed the potential for pharmacokinetic herb-drug interactions (HDIs) amongst Nigerian adult diabetic patients. This was done through a literature analysis of the pharmacokinetic profile of their herbal medicines and prescription drugs, based on information obtained from 112 patients with type-2 diabetes attending two secondary health care facilities in Nigeria. Fifty percent of the informants used herbal medicines alongside their prescription drugs. Worryingly, 60% of the patients taking herbal medicines did not know their identity, thus increasing the risk of unidentified HDIs. By comparing the pharmacokinetic profile of eight identified herbs taken by the patients for the management of diabetes against those of the prescription drugs, several scenarios of potential HDIs were identified and their clinical relevance is discussed. The lack of clinical predictors points toward cultural factors as the influence for herb use, making it more difficult to identify these patients and in turn monitor potential HDIs. In identifying these possible interactions, we have highlighted the need for healthcare professionals to promote a proactive monitoring of patients' use of herbal medicines. PMID:27559312
International Nuclear Information System (INIS)
This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correlation function by compelling deviations of canonical average to meet with Hamiltonian parameters on a basis of statistical mechanism. The effective interaction potential between particles in liquid Ag–Rh alloys has been calculated with the inverse Monte Carlo method. It demonstrates an effective and simple way to obtain the effective potential of complex melt systems. (the physics of elementary particles and fields)
Institute of Scientific and Technical Information of China (English)
宣恒农; 左苗
2011-01-01
We present three families of exact matter-wave soliton solutions for an effective one-dimension two- component Bose-Einstein condensates （BECs） with tunable interactions, harmonic potential and gain or loss term. We investigate the dynamics of bright-bright solitons, bright-dark solitons and dark-dark solitons for the time-dependent expulsive harmonic trap potential, periodically modulated harmonic trap potential, and kinklike modulated harmonic trap potential. Through the Feshbach resonance, these dynamics can be realized in experiments by suitable control of time-dependent trap parameters, atomic interactions, and interaction with thermal cloud.
Antinucleon-nucleus interaction near threshold from the Paris $\\bar NN$ potential
Friedman, E; Loiseau, B; Wycech, S
2015-01-01
A general algorithm for handling the energy dependence of hadron-nucleon amplitudes in the nuclear medium, consistently with their density dependence, has been recently applied to antikaons, eta mesons and pions interacting with nuclei. Here we apply this approach to antiprotons below threshold, analyzing experimental results for antiprotonic atoms across the periodic table. It is also applied to antiproton and antineutron interaction with nuclei up to 400~MeV/c, comparing with elastic scattering and annihilation cross sections. The underlying $\\bar pN$ scattering amplitudes are derived from the Paris $\\bar NN$ potential, including modifications in the medium. Emphasis is placed on the role of the $P$-wave amplitudes with respect to the repulsive $S$-wave amplitudes.
Research on the potential use of interactive materials on astronomy education
Voelzke, Marcos Rincon; Macedo, Josue
2016-07-01
This study presents results of a survey conducted at the Federal Institution of Education, Science and Technology in the North of Minas Gerais (IFNMG), and aimed to investigate the potentialities of the use of interactive materials in the teaching of astronomy. An advanced training course with involved learning activities about basic concepts of astronomy was offered to thirty-two Licenciate students in Physics, Mathematics and Biological Sciences, using the mixed methodology, combined with the three pedagogical moments. Among other aspects, the viability of the use of resources was noticed, involving digital technologies and interactive materials on teaching of astronomy, which may contribute to the broadening of methodological options for future teachers and meet their training needs.
Mechanisms of radiation interaction with DNA: Potential implications for radiation protection
International Nuclear Information System (INIS)
An overview of presentations and discussions which took place at the US Department of Energy/Commission of European Communities (DOE/CEC) workshop on ''Mechanisms of Radiation Interaction with DNA: Potential Implications for Radiation Protection,'' held at San Diego, California, January 21-22, 1987, is provided. The Department has traditionally supported fundamental research on interactions of ionizing radiation with different biological systems and at all levels of biological organization. The aim of this workshop was to review the base of knowledge in the area of mechanisms of radiation action at the DNA level, and to explore ways in which this information can be applied to the development of scientifically sound concepts and procedures for use in the field of radiation protection
DEFF Research Database (Denmark)
Ferrando, Maria Laura; de Greeff, Astrid; van Rooijen, Willemien J. M.;
2015-01-01
Background. Streptococcus suis has emerged as an important cause of bacterial meningitis in adults. The ingestion of undercooked pork is a risk factor for human S. suis serotype 2 (SS2) infection. Here we provide experimental evidence indicating that the gastrointestinal tract is an entry site of...... be considered a food-borne pathogen. S. suis interaction with human and pig IEC correlates with S. suis serotype and genotype, which can explain the zoonotic potential of SS2....... of SS2 infection. Methods. We developed a noninvasive in vivo model to study oral SS2 infection in piglets. We compared in vitro interaction of S. suis with human and porcine intestinal epithelial cells (IEC). Results. Two out of 15 piglets showed clinical symptoms compatible with S. suis infection 24...
In vitro and in vivo evaluation of CYP1a interaction potential of terminalia arjuna bark
Directory of Open Access Journals (Sweden)
Alice Varghese
2014-01-01
Full Text Available Terminalia arjuna Wight and Arn. (Combretaceae is a tree having an extensive medicinal potential in cardiovascular disorders. Triterpenoids are mainly responsible for cardiovascular properties. Aqueous, hydroalcoholic and alcoholic extract of T. arjuna, arjunic acid and arjungenin were examined for their potential to inhibit CYP1A enzyme in rat and human liver microsomes. IC 50 values of aqueous, hydroalcoholic and alcoholic extract of T. arjuna was found to be 11.4, 28.9 and 44.6 μg/ml in rat liver microsomes while 30.0, 29.7 and 39.0 μg/ml in human liver microsomes, respectively for CYP1A. However IC 50 values of arjunic acid and arjungenin for both rat liver microsomes and human liver microsomes were found to be >50 μM. Arjunic acid and arjungenin did not show inhibition of CYP1A enzyme up to concentrations of 50 μM. These in vitro data indicate that Terminalia arjuna extracts contain constituents that can potently inhibit the activity of CYP1A, which could in turn lead to undesirable pharmacokinetic drug-herb interactions in vivo. Based on the in vitro data, interaction potential of the aqueous extract of Terminalia arjuna orally in rats was investigated. A probe substrate, phenacetin, was used to index the activity of CYP1A. In vivo pharmacokinetic study of coadministration of aqueous extract of Terminalia arjuna and phenacetin, revealed that the aqueous extract did not lead to any significant change in the pharmacokinetic parameters of phenacetin as compared with control group. Though there was no in vivo-in vitro correlation, drug interactions could arise with drugs having a narrow therapeutic range and extensively cleared by CYP1A enzyme, which could lead to undesirable side effects.
Mason, Tom H E; Stephens, Philip A; Apollonio, Marco; Willis, Stephen G
2014-12-01
The altitudinal shifts of many montane populations are lagging behind climate change. Understanding habitual, daily behavioural rhythms, and their climatic and environmental influences, could shed light on the constraints on long-term upslope range-shifts. In addition, behavioural rhythms can be affected by interspecific interactions, which can ameliorate or exacerbate climate-driven effects on ecology. Here, we investigate the relative influences of ambient temperature and an interaction with domestic sheep (Ovis aries) on the altitude use and activity budgets of a mountain ungulate, the Alpine chamois (Rupicapra rupicapra). Chamois moved upslope when it was hotter but this effect was modest compared to that of the presence of sheep, to which they reacted by moving 89-103 m upslope, into an entirely novel altitudinal range. Across the European Alps, a range-shift of this magnitude corresponds to a 46% decrease in the availability of suitable foraging habitat. This highlights the importance of understanding how factors such as competition and disturbance shape a given species' realised niche when predicting potential future responses to change. Furthermore, it exposes the potential for manipulations of species interactions to ameliorate the impacts of climate change, in this case by the careful management of livestock. Such manipulations could be particularly appropriate for species where competition or disturbance already strongly restricts their available niche. Our results also reveal the potential role of behavioural flexibility in responses to climate change. Chamois reduced their activity when it was warmer, which could explain their modest altitudinal migrations. Considering this behavioural flexibility, our model predicts a small 15-30 m upslope shift by 2100 in response to climate change, less than 4% of the altitudinal shift that would be predicted using a traditional species distribution model-type approach (SDM), which assumes that species' behaviour
A new method for detecting interactions between the senses in event-related potentials
DEFF Research Database (Denmark)
Gondan, Matthias; Röder, B.
2006-01-01
Event-related potentials (ERPs) can be used in multisensory research to determine the point in time when different senses start to interact, for example, the auditory and the visual system. For this purpose, the ERP to bimodal stimuli (AV) is often compared to the sum of the ERPs to auditory (A...... not contain common activity: This activity would be subtracted twice from one ERP and would, therefore, contaminate the result. In the present study, ERPs to unimodal, bimodal, and trimodal auditory, visual, and tactile stimuli (T) were recorded. We demonstrate that (T + TAV) - (TA + TV) is equivalent...
International Nuclear Information System (INIS)
Differential cross sections for elastic and excitation transfer scattering were measured for He(21S) + Ne collisions at kinetic energies between 25 and 225 meV. A kinematic analysis and time-of-flight measurements show that Ne atoms can be excited into all energetically allowed states. From simultaneous fits of the elastic and inelastic differential cross sections information is obtained on the interaction potentials and the energy transfer cross sections. Total cross sections are in agreement with measurements in He-Ne discharges. (author)
Relaxation of the distribution function tails for gases with power-law interaction potentials
International Nuclear Information System (INIS)
The relaxation of rarefied gases of particles with the power-law interaction potentials U=α/rs, where 1≤s<4, is considered. The formation and evolution of the distribution function tails are investigated on the basis of the one-dimensional kinetic Landau endash Fokker-Planck equation. For long times, the constructed asymptotic solutions have a propagating-wave appearance in the high velocity region. The analytical solutions are expressed explicitly in terms of the error function. The analytical consideration is accomplished by numerical calculations. The obtained analytical results are in a good agreement with the numerical simulation results. copyright 1997 The American Physical Society
Relativistic symmetries in trigonometric Poschl-Teller potential plus tensor interaction
Falaye, Babatunde J.; Sameer M. Ikhdair
2013-01-01
The Dirac equation is solved to obtain its approximate bound states for a spin-1/2 particle in the presence of trigonometric Poschl-Teller (tPT) potential including a Coulomb-like tensor interaction with arbitrary spin-orbit quantum number $\\kappa$ using an approximation scheme to substitute the centrifugal terms k(k+1)/r^2. In view of spin and pseudo-spin (p-spin) symmetries, the relativistic energy eigenvalues and the corresponding two-component wave functions of a particle moving in the fi...
Baryon-baryon interactions described by the WKB-RGM quark-model potential
International Nuclear Information System (INIS)
We investigate the baryon-baryon interactions predicted by the Kyoto-Niigata quark model, by using phase-shift equivalent local potentials obtained in the WKB-RGM method. The effect of flavor symmetry breaking is discussed by comparing the 1S0 potentials among the NN, ΣN(I=3/2), ΣΣ(I=2), ΞΣ(I=3/2) and ΞΞ(I=1) systems, which possess the simple flavor SU3 symmetry (22). It is characterized by the detailed balance between the reduction of the short-range repulsion, generated from the color-magnetic term, and the reduction of the medium-range attraction, generated from scalar-meson exchange. A special role of the Bryan-Scott term in the model fss2 is emphasized. (author)
Ribas, M O; Devecchi, F P; Kremer, G M
2015-01-01
In this work we investigate a model for the early Universe in a Bianchi type-I metric, where the sources of the gravitational field are a fermionic and a bosonic field, interacting through a Yukawa potential, following the standard model of elementary particles. It is shown that the fermionic field has a negative pressure, while the boson has a small positive pressure. The fermionic field is the responsible for an accelerated regime at early times, but since the total pressure tends to zero for large times, a transition to a decelerated regime occurs. Here the Yukawa potential answers for the duration of the accelerated regime, since by decreasing the value of its coupling constant the transition accelerated-decelerated occurs in later times. The isotropization which occurs for late times is due to the presence of the fermionic field as one of the sources of the gravitational field.
International Nuclear Information System (INIS)
The Dirac equation is solved to obtain its approximate bound states for a spin-1/2 particle in the presence of trigonometric Pöschl—Teller (tPT) potential including a Coulomb-like tensor interaction with arbitrary spin—orbit quantum number κ using an approximation scheme to substitute the centrifugal terms κ(κ ± 1)r−2. In view of spin and pseudo-spin (p-spin) symmetries, the relativistic energy eigenvalues and the corresponding two-component wave functions of a particle moving in the field of attractive and repulsive tPT potentials are obtained using the asymptotic iteration method (AIM). We present numerical results in the absence and presence of tensor coupling A and for various values of spin and p-spin constants and quantum numbers n and κ. The non-relativistic limit is also obtained
Directory of Open Access Journals (Sweden)
Plasencia–Vázquez, A. H.
2014-12-01
Full Text Available The loss, degradation, and fragmentation of forested areas are endangering parrot populations. In this study, we determined the influence of fragmentation in relation to vegetation cover, land use, and spatial configuration of fragments on the potential geographical distribution patterns of parrots in the Yucatan Peninsula, Mexico. We used the potential geographical distribution for eight parrot species, considering the recently published maps obtained with the maximum entropy algorithm, and we incorporated the probability distribution for each species. We calculated 71 metrics/variables that evaluate forest fragmentation, spatial configuration of fragments, the ratio occupied by vegetation, and the land use in 100 plots of approximately 29 km², randomly distributed within the presence and absence areas predicted for each species. We also considered the relationship between environmental variables and the distribution probability of species. We used a partial least squares regression to explore patterns between the variables used and the potential distribution models. None of the environmental variables analyzed alone determined the presence/absence or the probability distribution of parrots in the Peninsula. We found that for the eight species, either due to the presence/absence or the probability distribution, the most important explanatory variables were the interaction among three variables, particularly the interactions among the total forest area, the total edge, and the tropical semi–evergreen medium– height forest. Habitat fragmentation influenced the potential geographical distribution of these species in terms of the characteristics of other environmental factors that are expressed together with the geographical division, such as the different vegetation cover ratio and land uses in deforested areas.
Structure and Raman spectra in cryolitic melts: simulations with an ab initio interaction potential.
Cikit, Serpil; Akdeniz, Zehra; Madden, Paul A
2014-01-30
The Raman spectra of cryolitic melts have been calculated from molecular dynamics computer simulations using a polarizable ionic potential obtained by force-fitting to ab initio electronic structure calculations. Simulations which made use of this ab initio derived polarizable interaction potential reproduced the structure and dynamical properties of crystalline cryolite, Na3AlF6, rather well. The transferability of the potential model from solid state to the molten state is tested by comparing results for the Raman spectra of melts of various compositions with those previously obtained with empirically developed potentials and with experimental data. The shapes of the spectra and their evolution with composition in the mixtures conform quite well to those seen experimentally, and we discuss the relationship between the bands seen in the spectra and the vibrational modes of the AlFn((3–n)) coordination complexes which are found in the NaF/AlF3 mixtures. The simulations thus enable a link between the structure of the melt as derived through Raman spectroscopy and through diffraction experiments. We report results for quantities which relate to the degree of cross-linking between these coordination complexes and the diffusive properties of ions. PMID:24432905
International Nuclear Information System (INIS)
In order to understand the principle differences between rheological or simple stress tests like the uniaxial tensile test to contact mechanical tests and the differences between quasistatic contact experiments and oscillatory ones, this study resorts to effective first principles. This study will show how relatively simple models simulating bond interactions in solids using effective potentials like Lennard-Jones and Morse can be used to investigate the effect of time dependent stress-induced softening or stiffening of these solids. The usefulness of the current study is in the possibility of deriving relatively simple dependences of the bulk-modulus B on time, shear and pressure P with time t. In cases where it is possible to describe, or at least partially describe a material by Lennard-Jones potential approaches, the above- mentioned dependences are even completely free of microscopic material parameters. Instead of bond energies and length, only specific integral parameters like Young’s modulus and Poisson’s ratio are required. However, in the case of time dependent (viscose) material behavior the parameters are not constants anymore. They themselves depend on time and the actual stress field, especially the shear field. A body completely consisting of so called standard linear solid interacting particles will then phenomenologically show a completely different and usually much more complicated mechanical behavior. The influence of the time dependent pressure-shear-induced Young’s modulus change is discussed with respect to mechanical contact experiments and their analysis in the case of viscose materials. (papers)
Huang, Zhenxing; Huang, Ming; Mi, Chenyu; Wang, Tao; Chen, Dong; Teng, Yue
2016-01-01
2-mercaptothiazoline (2-MT) is widely used in many industrial fields, but its residue is potentially harmful to the environment. In this study, to evaluate the biological toxicity of 2-MT at protein level, the interaction between 2-MT and the pivotal antioxidant enzyme—catalase (CAT) was investigated using multiple spectroscopic techniques and molecular modeling. The results indicated that the CAT fluorescence quenching caused by 2-MT should be dominated by a static quenching mechanism through formation of a 2-MT/CAT complex. Furthermore, the identifications of the binding constant, binding forces, and the number of binding sites demonstrated that 2-MT could spontaneously interact with CAT at one binding site mainly via Van der Waals’ forces and hydrogen bonding. Based on the molecular docking simulation and conformation dynamic characterization, it was found that 2-MT could bind into the junctional region of CAT subdomains and that the binding site was close to enzyme active sites, which induced secondary structural and micro-environmental changes in CAT. The experiments on 2-MT toxicity verified that 2-MT significantly inhibited CAT activity via its molecular interaction, where 2-MT concentration and exposure time both affected the inhibitory action. Therefore, the present investigation provides useful information for understanding the toxicological mechanism of 2-MT at the molecular level. PMID:27537873
Energy Technology Data Exchange (ETDEWEB)
Hummer, G.; Garcia, A.E. [Los Alamos National Lab., NM (United States). Theoretical Biology and Biophysics Group; Soumpasis, D.M. [Max-Planck-Inst for Biophysical Chemistry, Goettingen (Germany). Biocomputation Group
1994-10-01
To understand the functioning of living organisms on a molecular level, it is crucial to dissect the intricate interplay of the immense number of biological molecules. Most of the biochemical processes in cells occur in a liquid environment formed mainly by water and ions. This solvent environment plays an important role in biological systems. The potential-of-mean-force (PMF) formalism attempts to describe quantitatively the interactions of the solvent with biological macromolecules on the basis of an approximate statistical-mechanical representation. At its current status of development, it deals with ionic effects on the biomolecular structure and with the structural hydration of biomolecules. The underlying idea of the PMF formalism is to identify the dominant sources of interactions and incorporate these interactions into the theoretical formalism using PMF`s (or particle correlation functions) extracted from bulk-liquid systems. In the following, the authors shall briefly outline the statistical-mechanical foundation of the PMF formalism and introduce the PMF expansion formalism, which is intimately linked to superposition approximations for higher-order particle correlation functions. The authors shall then sketch applications, which describe the effects of the ionic environment on nucleic-acid structure. Finally, the authors shall present the more recent extension of the PMF idea to describe quantitatively the structural hydration of biomolecules. Results for the interface of ice and water and for the hydration of deoxyribonucleic acid (DNA) will be discussed.
Cubic-quintic long-range interactions with double well potentials
Tsilifis, Panagiotis A.; Kevrekidis, Panayotis G.; Rothos, Vassilis M.
2014-01-01
In the present work, we examine the combined effects of cubic and quintic terms of the long-range type in the dynamics of a double well potential. Employing a two-mode approximation, we systematically develop two cubic-quintic ordinary differential equations and assess the contributions of the long-range interactions in each of the relevant prefactors, gauging how to simplify the ensuing dynamical system. Finally, we obtain a reduced canonical description for the conjugate variables of relative population imbalance and relative phase between the two wells and proceed to a dynamical systems analysis of the resulting pair of ordinary differential equations. While in the case of cubic and quintic interactions of the same kind (e.g. both attractive or both repulsive), only a symmetry-breaking bifurcation can be identified, a remarkable effect that emerges e.g. in the setting of repulsive cubic but attractive quintic interactions is a ‘symmetry-restoring’ bifurcation. Namely, in addition to the supercritical pitchfork that leads to a spontaneous symmetry breaking of the antisymmetric state, there is a subcritical pitchfork that eventually reunites the asymmetric daughter branch with the antisymmetric parent one. The relevant bifurcations, the stability of the branches and their dynamical implications are examined both in the reduced (ODE) and in the full (PDE) setting. The model is argued to be of physical relevance, especially so in the context of optical thermal media.
Folding model analysis of alpha radioactivity
Basu, D N
2003-01-01
Radioactive decay of nuclei via emission of $\\alpha$ particles has been studied theoretically in the framework of a superasymmetric fission model using the double folding (DF) procedure for obtaining the $\\alpha$-nucleus interaction potential. The DF nuclear potential has been obtained by folding in the density distribution functions of the $\\alpha$ nucleus and the daughter nucleus with a realistic effective interaction. The M3Y effective interaction has been used for calculating the nuclear interaction potential which has been supplemented by a zero-range pseudo-potential for exchange along with the density dependence. The nuclear microscopic $\\alpha$-nucleus potential thus obtained has been used along with the Coulomb interaction potential to calculate the action integral within the WKB approximation. This subsequently yields microscopic calculations for the half lives of $\\alpha$ decays of nuclei. The density dependence and the exchange effects have not been found to be very significant. These calculations...
Kiyatkin, Eugene A; Ren, Suelynn; Wakabayashi, Ken T; Baumann, Michael H; Shaham, Yavin
2016-01-01
MDMA-induced hyperthermia is highly variable, unpredictable, and greatly potentiated by the social and environmental conditions of recreational drug use. Current strategies to treat pathological MDMA-induced hyperthermia in humans are palliative and marginally effective, and there are no specific pharmacological treatments to counteract this potentially life-threatening condition. Here, we tested the efficacy of mixed adrenoceptor blockers carvedilol and labetalol, and the atypical antipsychotic clozapine, in reversing MDMA-induced brain and body hyperthermia. We injected rats with a moderate non-toxic dose of MDMA (9 mg/kg) during social interaction, and we administered potential treatment drugs after the development of robust hyperthermia (>2.5 °C), thus mimicking the clinical situation of acute MDMA intoxication. Brain temperature was our primary focus, but we also simultaneously recorded temperatures from the deep temporal muscle and skin, allowing us to determine the basic physiological mechanisms of the treatment drug action. Carvedilol was modestly effective in attenuating MDMA-induced hyperthermia by moderately inhibiting skin vasoconstriction, and labetalol was ineffective. In contrast, clozapine induced a marked and immediate reversal of MDMA-induced hyperthermia via inhibition of brain metabolic activation and blockade of skin vasoconstriction. Our findings suggest that clozapine, and related centrally acting drugs, might be highly effective for reversing MDMA-induced brain and body hyperthermia in emergency clinical situations, with possible life-saving results. PMID:26105141
Optical potentials for Ne*(3P2,0)-Ar, N2 interactions
Baudon, J.; Feron, P.; Miniatura, C.; Perales, F.; Reinhardt, J.; Robert, J.; Haberland, H.; Brunetti, B.; Vecchiocattivi, F.
1991-08-01
The differential elastic cross sections for Ne*(3P2,0)-Ar and Ne*(3P2,0)-N2 collisions have been measured in crossed beam experiments at 0.064 and 0.318 and at 0.071 and 0.295 eV, collision energies, respectively. These results have been analyzed simultaneously with integral cross sections and total ionization cross sections already available and optical spherical potentials for these two systems have been obtained. These potentials appear to be rather accurate in the distance range from 2.5 to ˜9 and from 3.0 to ˜9 Å for Ne*-Ar and Ne*-N2, respectively. The well depths and equilibrium distances are 5.12 meV and 4.9 Å for Ne*-Ar and 3.56 meV and 5.40 Å for Ne*-N2. The short-range repulsion in both cases exhibits a change in slope which can be correlated with the influence, for the interaction at shorter distances, of the Ne+ core of the metastable atom, which becomes less effective when the intermolecular distance increases. The optical potentials proposed here are given in analytical form suitable for the calculation of dynamical observables of these systems.
International Nuclear Information System (INIS)
This work extends the seminal work of Gottfried on the two-body quantum physics of particles interacting through a delta-shell potential to many-body physics by studying a system of nonrelativistic particles when the thermal De-Broglie wavelength of a particle is larger than the range of the potential and the density is such that average distance between particles is larger than the above range. The ability of the delta-shell potential to reproduce some basic properties of the deuteron are examined. Relations for moments of bound-states are derived. The virial expansion is used to calculate the first quantum correction to the ideal gas pressure in the form of the second virial coefficient. Additionally, all thermodynamical functions are calculated up to the first-order quantum corrections. For small departures from equilibrium, the net flows of mass, energy and momentum, characterized by the coefficients of diffusion, thermal conductivity and shear viscosity, respectively, are calculated. Properties of the gas are examined for various values of physical parameters including the case of infinite scattering length when the unitary limit is achieved. (author)
Zhalnina, K.; Cho, H. J.; Hao, Z.; Mansoori, N.; Karaoz, U.; Jenkins, S.; White, R. A., III; Lipton, M. S.; Deng, K.; Zhou, J.; Pett-Ridge, J.; Northen, T.; Firestone, M. K.; Brodie, E.
2015-12-01
In the rhizosphere, metabolic processes of plants and microorganisms are closely coupled, and together with soil minerals, their interactions regulate the turnover of soil organic C (SOC). Plants provide readily assimilable metabolites for microorganisms through exudation, and it has been hypothesized that increasing concentrations of exudate C may either stimulate or suppress rates of SOC mineralization (rhizosphere priming). Both positive and negative rhizosphere priming has been widely observed, however the underlying mechanisms remain poorly understood. To begin to identify the molecular mechanisms underlying rhizosphere priming, we isolated a broad range of soil bacteria from a Mediterranean grassland dominated by annual grass. Thirty-nine heterotrophic bacteria were selected for genome sequencing and both rRNA gene analysis and metagenome coverage suggest that these isolates represent naturally abundant strain variants. We analyzed their genomes for potential metabolic traits related to life in the rhizosphere and the decomposition of polymeric SOC. While the two dominant groups, Alphaproteobacteria and Actinobacteria, were enriched in polymer degrading enzymes, Alphaproteobacterial isolates contained greater gene copies of transporters related to amino acid, organic acid and auxin uptake or export, suggesting an enhanced metabolic potential for life in the root zone. To verify this metabolic potential, we determined the enzymatic activities of these isolates and revealed preferences of strains to degrade certain polymers (xylan, cellulose or lignin). Fourier Transform Infrared spectroscopy is being used to determine which polymeric components of plant roots are targeted by specific strains and how exudates may impact their degradation. To verify the potential of isolates to assimilate root exudates and export key metabolites we are using LC-MS/MS based exometabolomic profiling. The traits hypothesized and verified here (transporters, enzymes, exudate uptake
Kartik N. Shah; Rana, Devang A.; Patel, Varsha J.
2014-01-01
Background: Benzodiazepines (BZD) is one of the commonly used drug groups for certain neurological diseases. As sometimes, the anti-epileptic drugs (AEDs) may be used concomitantly with BZD there is a potential for drug-drug interactions. Study aimed to study potential drug-drug interactions between four commonly used AEDs (phenytoin, carbamazepine (CBZ), phenobarbitone, sodium valproate) and BZD (diazepam, clonazepam) in mice using maximal electroshock seizure (MES) method and pentylenetetra...
Hannan, Meredith A.; Kabbani, Nadine; Paspalas, Constantinos D.; Levenson, Robert
2008-01-01
Receptor signaling is mediated by direct protein interaction with various types of cytoskeletal, adapter, effector, and additional receptor molecules. In brain tissue and in cultured neurons, activation of dopamine D2 receptors (D2Rs) has been found to impact cellular calcium signaling. Using a yeast two-hybrid approach, we have uncovered a direct physical interaction between the D2R and the transient receptor potential channel (TRPC) subtypes 1, 4 and 5. The TRPC/D2R interaction was further ...
Analytical calculations of light ion reflection for the inverse-square interaction potential
International Nuclear Information System (INIS)
The linear Boltzmann transport equation for diffusion and slowing down of low-energy light ions in solids is Laplace transformed in relative path-length and solved by applying the DP0 technique. The ion-target atom interaction potential is assumed to have a form of the inverse-square law and furthermore, the collision integral of the transport equation is replaced by the P3 approximation in angular variable. The Laplace transformed solution for the reflection function is found and inverted analytically leading to the distribution of backscattered particles in the relative path-length. We have shown that this analytic procedure is in good agreement with the results of numerical Laplace inversion. Simple analytic expressions for the particle and energy reflection coefficients were derived. Our results are compared with computer simulation data and experimental results of different authors. (author)
Directory of Open Access Journals (Sweden)
Szymański Maciej
2015-01-01
Full Text Available In this article, the analysis of baryon-antibaryon femtoscopic correlations is presented. In particular, it is shown that taking into account residual correlations is crucial for the description of pΛ¯$\\bar \\Lambda $ and p̄Λ correlation functions measured by the STAR experiment in Au–Au collisions at the centre-of-mass energy per nucleon pair √sNN = 200 GeV. This approach enables to obtain pΛ¯$\\bar \\Lambda $ (p̄Λ source size consistent with the sizes extracted from correlations in pΛ (p̄Λ¯$\\bar \\Lambda $ and lighter pair systems as well as with model predictions. Moreover, with this analysis it is possible to derive the unknown parameters of the strong interaction potential for baryon-antibaryon pairs under several assumptions.
DEFF Research Database (Denmark)
Eriksson, André Huss; Rønsted, Nina; Jäger, Anna Katharina; Sendra, Júlia Rodríguez; Brodin, Birger
2012-01-01
Drug compounds interacting with the blood-brain barrier efflux transporter P-glycoprotein (P-gp) might have limited access to brain tissue. The aim of the present study was to evaluate whether nine potentially CNS-active Amaryllidaceae alkaloids of the crinine, lycorine and galanthamine types...... interact with P-gp....
Final Report - Assessment of Potential Phosphate Ion-Cementitious Materials Interactions
Energy Technology Data Exchange (ETDEWEB)
Naus, Dan J [ORNL; Mattus, Catherine H [ORNL; Dole, Leslie Robert [ORNL
2007-06-01
The objectives of this limited study were to: (1) review the potential for degradation of cementitious materials due to exposure to high concentrations of phosphate ions; (2) provide an improved understanding of any significant factors that may lead to a requirement to establish exposure limits for concrete structures exposed to soils or ground waters containing high levels of phosphate ions; (3) recommend, as appropriate, whether a limitation on phosphate ion concentration in soils or ground water is required to avoid degradation of concrete structures; and (4) provide a "primer" on factors that can affect the durability of concrete materials and structures in nuclear power plants. An assessment of the potential effects of phosphate ions on cementitious materials was made through a review of the literature, contacts with concrete research personnel, and conduct of a "bench-scale" laboratory investigation. Results of these activities indicate that: no harmful interactions occur between phosphates and cementitious materials unless phosphates are present in the form of phosphoric acid; phosphates have been incorporated into concrete as set retarders, and phosphate cements have been used for infrastructure repair; no standards or guidelines exist pertaining to applications of reinforced concrete structures in high-phosphate environments; interactions of phosphate ions and cementitious materials has not been a concern of the research community; and laboratory results indicate similar performance of specimens cured in phosphate solutions and those cured in a calcium hydroxide solution after exposure periods of up to eighteen months. Relative to the "primer," a separate NUREG report has been prepared that provides a review of pertinent factors that can affect the durability of nuclear power plant reinforced concrete structures.
Final Report - Assessment of Potential Phosphate Ion-Cementitious Materials Interactions
International Nuclear Information System (INIS)
The objectives of this limited study were to: (1) review the potential for degradation of cementitious materials due to exposure to high concentrations of phosphate ions; (2) provide an improved understanding of any significant factors that may lead to a requirement to establish exposure limits for concrete structures exposed to soils or ground waters containing high levels of phosphate ions; (3) recommend, as appropriate, whether a limitation on phosphate ion concentration in soils or ground water is required to avoid degradation of concrete structures; and (4) provide a 'primer' on factors that can affect the durability of concrete materials and structures in nuclear power plants. An assessment of the potential effects of phosphate ions on cementitious materials was made through a review of the literature, contacts with concrete research personnel, and conduct of a 'bench-scale' laboratory investigation. Results of these activities indicate that: no harmful interactions occur between phosphates and cementitious materials unless phosphates are present in the form of phosphoric acid; phosphates have been incorporated into concrete as set retarders, and phosphate cements have been used for infrastructure repair; no standards or guidelines exist pertaining to applications of reinforced concrete structures in high-phosphate environments; interactions of phosphate ions and cementitious materials has not been a concern of the research community; and laboratory results indicate similar performance of specimens cured in phosphate solutions and those cured in a calcium hydroxide solution after exposure periods of up to eighteen months. Relative to the 'primer,' a separate NUREG report has been prepared that provides a review of pertinent factors that can affect the durability of nuclear power plant reinforced concrete structures
Directory of Open Access Journals (Sweden)
Cheryl-Emiliane Tien Chow
2015-04-01
Full Text Available Viral diversity and virus-host interactions in oxygen-starved regions of the ocean, also known as oxygen minimum zones (OMZs, remain relatively unexplored. Microbial community metabolism in OMZs alters nutrient and energy flow through marine food webs, resulting in biological nitrogen loss and greenhouse gas production. Thus, viruses infecting OMZ microbes have the potential to modulate community metabolism with resulting feedback on ecosystem function. Here, we describe viral communities inhabiting oxic surface (10m and oxygen-starved basin (200m waters of Saanich Inlet, a seasonally anoxic fjord on the coast of Vancouver Island, British Columbia using viral metagenomics and complete viral fosmid sequencing on samples collected between April 2007 and April 2010. Of 6459 open reading frames (ORFs predicted across all 34 viral fosmids, 77.6% (n=5010 had no homology to reference viral genomes. These fosmids recruited a higher proportion of viral metagenomic sequences from Saanich Inlet than from nearby northeastern subarctic Pacific Ocean (Line P waters, indicating differences in the viral communities between coastal and open ocean locations. While functional annotations of fosmid ORFs were limited, recruitment to NCBI’s non-redundant ‘nr’ database and publicly available single-cell genomes identified putative viruses infecting marine thaumarchaeal and SUP05 proteobacteria to provide potential host linkages with relevance to coupled biogeochemical cycling processes in OMZ waters. Taken together, these results highlight the power of coupled analyses of multiple sequence data types, such as viral metagenomic and fosmid sequence data with prokaryotic single cell genomes, to chart viral diversity, elucidate genomic and ecological contexts for previously unclassifiable viral sequences, and identify novel host interactions in natural and engineered ecosystems.
Evaluation of drug interaction potential of Labisia pumila (Kacip Fatimah) and its constituents.
Manda, Vamshi K; Dale, Olivia R; Awortwe, Charles; Ali, Zulfiqar; Khan, Ikhlas A; Walker, Larry A; Khan, Shabana I
2014-01-01
Labisia pumila (Kacip Fatimah) is a popular herb in Malaysia that has been traditionally used in a number of women's health applications such as to improve libido, relieve postmenopausal symptoms, and to facilitate or hasten delivery in childbirth. In addition, the constituents of this plant have been reported to possess anticancer, antioxidant, and anti-inflammatory properties. Clinical studies have indicated that cytochrome P450s (CYPs), P-glycoprotein (P-gp), and Pregnane X receptor (PXR) are the three main modulators of drug-drug interactions which alter the absorption, distribution, and metabolism of drugs. Given the widespread use of Kacip Fatimah in dietary supplements, the current study focuses on determining the potential of its constituents to affect the activities of CYPs, P-gp, or PXR using in vitro assays which may provide useful information toward the risk of herb-drug interaction with concomitantly used drugs. Six compounds isolated from the roots of L. pumila (2 saponins and 4 alkyl phenols) were tested, in addition to the methanolic extract. The extract of L. pumila showed a significant time dependent inhibition (TDI) of CYP3A4, reversible inhibition of CYP2C9 and 2C19 and a weak inhibition of 1A2 and 2D6 as well as an inhibition of P-gp and rifampicin-induced PXR activation. The alkyl phenols inhibited CYP3A4 (TDI), CYP2C9, and 2C19 (reversible) while saponins inhibited P-gp and PXR. In conclusion, L. pumila and its constituents showed significant modulation of all three regulatory proteins (CYPs, P-gp, and PXR) suggesting a potential to alter the pharmacokinetic and pharmacodynamic properties of conventional drugs if used concomitantly. PMID:25152732
Evaluation of drug interaction potential of Labisia pumila (Kacip Fatimah and its constituents
Directory of Open Access Journals (Sweden)
Vamshikrishna eManda
2014-08-01
Full Text Available Labisia pumila (Kacip Fatimah is a popular herb in Malaysia that has been traditionally used in a number of women’s health applications such as to improve libido, relieve postmenopausal symptoms, and to facilitate or hasten delivery in childbirth. In addition, the constituents of this plant have been reported to possess anticancer, antioxidant, and anti-inflammatory properties. Clinical studies have indicated that cytochrome P450s (CYPs, P-glycoprotein (P-gp, and Pregnane X receptor (PXR are the three main modulators of drug-drug interactions which alter the absorption, distribution, and metabolism of drugs. Given the widespread use of Kacip Fatimah in dietary supplements, the current study focuses on determining the potential of its constituents to affect the activities of CYPs, P-gp, or PXR using in vitro assays which may provide useful information towards the risk of herb-drug interaction with concomitantly used drugs. Six compounds isolated from the roots of Labisia pumila (2 saponins and 4 alkyl phenols were tested, in addition to the methanolic extract. The extract of Labisia pumila showed a significant time dependent inhibition (TDI of CYP3A4, reversible inhibition of CYP2C9 and 2C19 and a weak inhibition of 1A2 and 2D6 as well as an inhibition of P-gp and rifampicin-induced PXR activation. The alkyl phenols inhibited CYP3A4 (TDI, CYP2C9 and 2C19 (reversible while saponins inhibited P-gp and PXR. In conclusion, Labisia pumila and its constituents showed significant modulation of all three regulatory proteins (CYPs, P-gp and PXR suggesting a potential to alter the pharmacokinetic and pharmacodynamic properties of conventional drugs if used concomitantly.
Directory of Open Access Journals (Sweden)
H.A.S. Murad
2014-01-01
Full Text Available This study was designed to study potentiation of fluoxetine′s antidepressant effect by curcumin or pindolol. Twenty eight groups of mice (n=8 were used in three sets of experiments. In the first set, 9 groups were subjected to the forced swimming test after being treated intraperitoneally with three vehicles, fluoxetine (5 and 20 mg/kg, curcumin (20 mg/kg, pindolol (32 mg/kg, curcumin+fluoxetine (5 mg/kg and pindolol+fluoxetine (5 mg/kg. One hour after the test, serum and brain fluoxetine and norfluoxetine levels were measured in mice receiving fluoxetine (5 and 20 mg/kg, curcumin+fluoxetine (5 mg/kg and pindolol+fluoxetine (5 mg/kg. In the second set, the test was done after pretreatment with p-chlorophenylalanine. In the third set, the locomotor activity was measured. The immobility duration was significantly decreased in fluoxetine (20 mg/kg, curcumin (20 mg/kg, curcumin+fluoxetine (5 mg/kg and pindolol+fluoxetine (5 mg/kg groups. These decreases were reversed with p-chlorophenylalanine. Fluoxetine and norfluoxetine levels were significantly higher in fluoxetine (20 mg/kg group with no differences in fluoxetine (5 mg/kg, curcumin+fluoxetine (5 mg/kg and pindolol+fluoxetine (5 mg/kg groups. Moreover, drugs failed to alter the locomotor activity indicating absence of central stimulation. In conclusion, curcumin, more than pindolol enhanced the antidepressant effect of a subeffective dose of fluoxetine in mice without increasing its serum or brain levels excluding any pharmacokinetic interaction. Reversal of this potentiation with p-chlorophenylalanine suggests a pharmacodynamic interaction through involvement of presynaptic 5-HT 1A receptors.
Baskerville, Tracey A; Douglas, Alison J
2010-06-01
Dopamine is an important neuromodulator that exerts widespread effects on the central nervous system (CNS) function. Disruption in dopaminergic neurotransmission can have profound effects on mood and behavior and as such is known to be implicated in various neuropsychiatric behavioral disorders including autism and depression. The subsequent effects on other neurocircuitries due to dysregulated dopamine function have yet to be fully explored. Due to the marked social deficits observed in psychiatric patients, the neuropeptide, oxytocin is emerging as one particular neural substrate that may be influenced by the altered dopamine levels subserving neuropathologic-related behavioral diseases. Oxytocin has a substantial role in social attachment, affiliation and sexual behavior. More recently, it has emerged that disturbances in peripheral and central oxytocin levels have been detected in some patients with dopamine-dependent disorders. Thus, oxytocin is proposed to be a key neural substrate that interacts with central dopamine systems. In addition to psychosocial improvement, oxytocin has recently been implicated in mediating mesolimbic dopamine pathways during drug addiction and withdrawal. This bi-directional role of dopamine has also been implicated during some components of sexual behavior. This review will discuss evidence for the existence dopamine/oxytocin positive interaction in social behavioral paradigms and associated disorders such as sexual dysfunction, autism, addiction, anorexia/bulimia, and depression. Preliminary findings suggest that whilst further rigorous testing has to be conducted to establish a dopamine/oxytocin link in human disorders, animal models seem to indicate the existence of broad and integrated brain circuits where dopamine and oxytocin interactions at least in part mediate socio-affiliative behaviors. A profound disruption to these pathways is likely to underpin associated behavioral disorders. Central oxytocin pathways may serve as a
International Nuclear Information System (INIS)
We have calculated the intermolecular interaction energies of the chloroform dimer in 12 orientations using the second-order Møller-Plesset perturbation theory. Single point energies of important geometries were calibrated by the coupled cluster with single and double and perturbative triple excitation method. Dunning's correlation consistent basis sets up to aug-cc-pVQZ have been employed in extrapolating the interaction energies to the complete basis set limit values. With the ab initio potential data we constructed a 5-site force field model for molecular dynamics simulations. We compared the simulation results with recent experiments and obtained quantitative agreements for the detailed atomwise radial distribution functions. Our results were also consistent with previous results using empirical force fields with polarization effects. Moreover, the calculated diffusion coefficients reproduced the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with existing empirical force fields for liquid chloroform
Visuo-tactile interactions in the congenitally deaf: a behavioral and event-related potential study.
Hauthal, Nadine; Debener, Stefan; Rach, Stefan; Sandmann, Pascale; Thorne, Jeremy D
2014-01-01
Auditory deprivation is known to be accompanied by alterations in visual processing. Yet not much is known about tactile processing and the interplay of the intact sensory modalities in the deaf. We presented visual, tactile, and visuo-tactile stimuli to congenitally deaf and hearing individuals in a speeded detection task. Analyses of multisensory responses showed a redundant signals effect that was attributable to a coactivation mechanism in both groups, although the redundancy gain was less in the deaf. In line with these behavioral results, on a neural level, there were multisensory interactions in both groups that were again weaker in the deaf. In hearing but not deaf participants, somatosensory event-related potential N200 latencies were modulated by simultaneous visual stimulation. A comparison of unisensory responses between groups revealed larger N200 amplitudes for visual and shorter N200 latencies for tactile stimuli in the deaf. Furthermore, P300 amplitudes were also larger in the deaf. This group difference was significant for tactile and approached significance for visual targets. The differences in visual and tactile processing between deaf and hearing participants, however, were not reflected in behavior. Both the behavioral and electroencephalography (EEG) results suggest more pronounced multisensory interaction in hearing than in deaf individuals. Visuo-tactile enhancements could not be explained by perceptual deficiency, but could be partly attributable to inverse effectiveness. PMID:25653602
The interactive potential of post-modern film narrative - Frequency, Order and Simultaneity
Directory of Open Access Journals (Sweden)
Carlos Sena Caires
2009-05-01
Full Text Available A considerable number of contemporary films are now using narrative models that allow several adaptations on digital and interactive operating systems. This trend is seen in films such as Memento by Christopher Nolan (2000, Irréversible by Gaspar Noé (2002 and Smoking / No Smoking by Alain Resnais (1993, concerning the chronological organization of their narrative parts – here it is a question of order. Or in films such as Elephant by Gus Van Sant (2003, Groundhog Day by Harold Ramis, 1993 and Rashômon by Akira Kurosawa (1950, for the diegetic repetition – a question of frequency. Or even, in films such as Magnolia by Paul Thomas Anderson (1999 and Short Cuts by Robert Altman, 1993 which use the idea of expansion or compression of the narrative – a question of simultaneity. To change the accessibility of the cinematographic experience and to constantly re-evaluate the way in which the narrative tool is used, is from now on considered the interactive potential of the contemporary film narrative.
Institute of Scientific and Technical Information of China (English)
Akshaya Srikanth Bhagavathula; Alemayehu Berhanie; Habtamu Tigistu; Yishak Abraham; Yosheph Getachew; Tahir Mehmood Khan; Chandrashekhar Unakal
2014-01-01
Objective: To determine the prevalence, clinical significance and the associated risk factors of potential drug-drug interactions (DDIs) at internal medicine ward of University of Gondar (UOG) hospital.Method:medicine ward of UOG hospital from April 29, 2013 to June 2, 2013. Data was collected from medical records and by interviewing the patients face to face. Descriptive analysis was conducted for back ground characteristics and logistic regression was used to determine the associated risk factors.Result:A prospective cross-sectional study was conducted on patients treated in internal interacting combinations with 4.13 potential DDIs per patient. Among 413 potential DDIs most were of moderate interactions 61.2% (n=253) followed by 26% (n=107) of minor interactions and 12.8% (n=53) of major interactions. There was significant association of occurrence of potential DDIs only with taking three or more medications.Conclusion:We have recorded a high rate of prevalence of potential DDI in the internal In our study, we have identified a total number of 413 potential DDIs and 184 types of medicine ward of UOG hospital and a high number of clinically significant DDIs which the most prevalent DDI were of moderate severity. Careful selection of drugs and active pharmaceutical care is encouraged in order to avoid negative consequences of these interactions.
Microscopic optical potentials - study of charge-exchange reactions
International Nuclear Information System (INIS)
The present thesis is engaged in two different aspects of direct nuclear reactions, namely on the one hand in the microscopic calculation of the imaginary optical potential for the elastic alpha-nucleus scattering as well on the other hand in the microscopic analysis of giant resonance states which are excited by (p,n) and (n,p) charge-exchange reactions. In the first part in the framework of the nuclear structure approximation to the optical potential a microscopic calculation of the imaginary part of the optical potential for α40Ca scattering at Esub(α) = 31 and 100 MeV is performed. In the second part the 208Pb(p,n) and 208Pb(n,p) charge-exchange reactions are studied at low ( E 100 MeV) incident energies. (orig./HS)
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Lan MJ
2013-07-01
Full Text Available Mei-Juan Lan,1 Quan Zhou21Division of Nursing, 2Department of Pharmacy, the Second Affiliated Hospital, School of Medicine, Zhejiang University, Hangzhou, Zhejiang Province, People's Republic of ChinaWe read with great interest the study by Peniston et al1 who performed a randomized controlled trial to examine the frequency and type of adverse events (AEs in patients with osteoarthritis who received concurrent therapy of topical diclofenac sodium 1% gel (DSG, and drugs known to have potential drug–drug interactions (DDIs with diclofenac; and concluded that such co-medication had little impact on the frequency of AEs in this population. The results of this study1 provide very useful information for clinical practice, ie, DSG may be a safe alternative to oral diclofenac when a pain reliever needs to be co-medicated with CYP2C9 substrates like warfarin antidiabetic sulfonylurea derivatives. DDIs between topically and systemically coadministered medications are easily neglected by clinicians, which brings about potential risk of patient safety. Peniston et al1 answered a scientific question in clinical therapeutics. We completely appreciate their rigorous study and original spirit of exploration. We would like to discuss and share our perspectives in the following paragraphs.View original article by Peniston and colleagues
Visuo-tactile interactions in the congenitally deaf: A behavioral and event-related potential study
Directory of Open Access Journals (Sweden)
Nadine Hauthal
2015-01-01
Full Text Available Auditory deprivation is known to be accompanied by alterations in visual processing. Yet not much is known about tactile processing and the interplay of the intact sensory modalities in the deaf. We presented visual, tactile, and visuo-tactile stimuli to congenitally deaf and hearing individuals in a speeded detection task. Analyses of multisensory responses showed a redundant signals effect that was attributable to a coactivation mechanism in both groups, although the redundancy gain was less in the deaf. In hearing but not deaf participants, N200 latencies of somatosensory event-related potentials were modulated by simultaneous visual stimulation. In deaf but not hearing participants, however, there was a modulation of N200 latencies of visual event-related potentials due to simultaneous tactile stimulation. A comparison of unisensory responses between groups revealed larger N200 amplitudes for visual and shorter N200 latencies for tactile stimuli in the deaf. P300 amplitudes in response to both stimuli were larger in deaf participants. The differences in visual and tactile processing between deaf and hearing participants, however, were not reflected in behavior. The electroencephalography (EEG results suggest an asymmetry in visuo-tactile interactions between deaf and hearing individuals. Visuo-tactile enhancements could neither be fully explained by perceptual deficiency nor by inverse effectiveness. Instead, we suggest that results might be explained by a shift in the relative importance of touch and vision in deaf individuals.
International Nuclear Information System (INIS)
The effect of the ion-molecule and intermolecular interactions on the formation of inter-ion average force potentials is investigated within the framework of a classical ion-dipole model of electrolyte solutions. These potentials are shown to possess the Coulomb asymptotics at large distances while in the region of mean distances they reveal creation and disintegration of solvent-shared ion pairs. The calculation results provide a qualitatively authentic physical picture which is experimentally observed in strong electrolytes solutions. In particular, an increased interaction between an ion and a molecule enhances formation of ion pairs in which the ions are separated by one solvent molecule
International Nuclear Information System (INIS)
The many-body expansion of the interaction potential between atoms and molecules is analyzed in detail for different types of interactions involving up to seven atoms. Elementary clusters of Ar, Na, Si, and, in particular, Au are studied, using first-principles wave-function- and density-functional-based methods to obtain the individual n-body contributions to the interaction energies. With increasing atom number the many-body expansion converges rapidly only for long-range weak interactions. Large oscillatory behavior is observed for other types of interactions. This is consistent with the fact that Au clusters up to a certain size prefer planar structures over the more compact three-dimensional Lennard-Jones-type structures. Several Au model potentials and semiempirical PM6 theory are investigated for their ability to reproduce the quantum results. We further investigate small water clusters as prototypes of hydrogen-bonded systems. Here, the many-body expansion converges rapidly, reflecting the localized nature of the hydrogen bond and justifying the use of two-body potentials to describe water-water interactions. The question of whether electron correlation contributions can be successfully modeled by a many-body interaction potential is also addressed
International Nuclear Information System (INIS)
The parameters of separable coupled channels s-wave potentials for the strong /bar K/N interaction are determined from low energy K-p scattering data with additional constraints from π-p → πΣK0 production data. The shifts and widths of the Coulomb bound states in kaonic hydrogen are calculated with these potentials and compared with experiment. Optical potentials are constructed from /bar K/N t-matrices derived from the separable potentials, and these optical potentials are used to calculate kaonic helium and kaonic carbon shifts and widths which are also compared with experiment. 68 refs., 50 figs., 9 tabs
Réal, Florent; Trumm, Michael; Schimmelpfennig, Bernd; Masella, Michel; Vallet, Valérie
2013-04-01
Pursuing our efforts on the development of accurate classical models to simulate radionuclides in complex environments (Réal et al., J. Phys. Chem. A 2010, 114, 15913; Trumm et al. J. Chem. Phys. 2012, 136, 044509), this article places a large emphasis on the discussion of the influence of models/parameters uncertainties on the computed structural, dynamical, and temporal properties. Two actinide test cases, trivalent curium and tetravalent thorium, have been studied with three different potential energy functions, which allow us to account for the polarization and charge-transfer effects occurring in hydrated actinide ion systems. The first type of models considers only an additive energy term for modeling ion/water charge-transfer effects, whereas the other two treat cooperative charge-transfer interactions with two different analytical expressions. Model parameters are assigned to reproduce high-level ab initio data concerning only hydrated ion species in gas phase. For the two types of cooperative charge-transfer models, we define two sets of parameters allowing or not to cancel out possible errors inherent to the force field used to model water/water interactions at the ion vicinity. We define thus five different models to characterize the solvation of each ion. For both ions, our cooperative charge-transfer models lead to close results in terms of structure in solution: the coordination number is included within 8 and 9, and the mean ion/water oxygen distances are 2.45 and 2.49 Å, respectively, for Th(IV) and Cm(III). PMID:23233426
Interaction of spirochetes with the host fibrinolytic system and potential roles in pathogenesis.
Vieira, Mônica Larucci; Nascimento, Ana Lucia T O
2016-08-01
The pathogenic spirochetes Borrelia burgdorferi, B. hermsii, B. recurrentis, Treponema denticola and Leptospira spp. are the etiologic agents of Lyme disease, relapsing fever, periodontitis and leptospirosis, respectively. Lyme borreliosis is a multi-systemic disorder and the most prevalent tick-borne disease in the northern hemisphere. Tick-borne relapsing fever is persistent in endemic areas worldwide, representing a significant burden in some African regions. Periodontal disease, a chronic inflammatory disorder that often leads to tooth loss, is caused by several potential pathogens found in the oral cavity including T. denticola. Leptospirosis is considered the most widespread zoonosis, and the predominant human disease in tropical, undeveloped regions. What these diseases have in common is that they are a significant burden to healthcare costs in the absence of prophylactic measures. This review addresses the interaction of these spirochetes with the fibrinolytic system, plasminogen (Plg) binding to the surface of bacteria and the generation of plasmin (Pla) on their surface. The consequences on host-pathogen interactions when the spirochetes are endowed with this proteolytic activity are discussed on the basis of the results reported in the literature. Spirochetes equipped with Pla activity have been shown to degrade extracellular matrix (ECM) components, in addition to digesting fibrin, facilitating bacterial invasion and dissemination. Pla generation triggers the induction of matrix metalloproteases (MMPs) in a cascade of events that enhances the proteolytic capacity of the spirochetes. These activities in concert with the interference exerted by the Plg/Pla on the complement system - helping the bacteria to evade the immune system - should illuminate our understanding of the mechanisms involved in host infection. PMID:25914944
International Nuclear Information System (INIS)
The hydrodynamic interaction of two closely spaced micron-scale spheres undergoing Brownian motion was measured as a function of their separation. Each sphere was attached to the distal end of a different atomic force microscopy cantilever, placing each sphere in a stiff one-dimensional potential (0.08 Nm−1) with a high frequency of thermal oscillations (resonance at 4 kHz). As a result, the sphere’s inertial and restoring forces were significant when compared to the force due to viscous drag. We explored interparticle gap regions where there was overlap between the two Stokes layers surrounding each sphere. Our experimental measurements are the first of their kind in this parameter regime. The high frequency of oscillation of the spheres means that an analysis of the fluid dynamics would include the effects of fluid inertia, as described by the unsteady Stokes equation. However, we find that, for interparticle separations less than twice the thickness of the wake of the unsteady viscous boundary layer (the Stokes layer), the hydrodynamic interaction between the Brownian particles is well-approximated by analytical expressions that neglect the inertia of the fluid. This is because elevated frictional forces at narrow gaps dominate fluid inertial effects. The significance is that interparticle collisions and concentrated suspensions at this condition can be modeled without the need to incorporate fluid inertia. We suggest a way to predict when fluid inertial effects can be ignored by including the gap-width dependence into the frequency number. We also show that low frequency number analysis can be used to determine the microrheology of mixtures at interfaces
Energy Technology Data Exchange (ETDEWEB)
Radiom, Milad, E-mail: milad.radiom@unige.ch; Ducker, William, E-mail: wducker@vt.edu [Department of Chemical Engineering, Virginia Tech, Blacksburg, Virginia 24060 (United States); Robbins, Brian; Paul, Mark [Department of Mechanical Engineering, Virginia Tech, Blacksburg, Virginia 24060 (United States)
2015-02-15
The hydrodynamic interaction of two closely spaced micron-scale spheres undergoing Brownian motion was measured as a function of their separation. Each sphere was attached to the distal end of a different atomic force microscopy cantilever, placing each sphere in a stiff one-dimensional potential (0.08 Nm{sup −1}) with a high frequency of thermal oscillations (resonance at 4 kHz). As a result, the sphere’s inertial and restoring forces were significant when compared to the force due to viscous drag. We explored interparticle gap regions where there was overlap between the two Stokes layers surrounding each sphere. Our experimental measurements are the first of their kind in this parameter regime. The high frequency of oscillation of the spheres means that an analysis of the fluid dynamics would include the effects of fluid inertia, as described by the unsteady Stokes equation. However, we find that, for interparticle separations less than twice the thickness of the wake of the unsteady viscous boundary layer (the Stokes layer), the hydrodynamic interaction between the Brownian particles is well-approximated by analytical expressions that neglect the inertia of the fluid. This is because elevated frictional forces at narrow gaps dominate fluid inertial effects. The significance is that interparticle collisions and concentrated suspensions at this condition can be modeled without the need to incorporate fluid inertia. We suggest a way to predict when fluid inertial effects can be ignored by including the gap-width dependence into the frequency number. We also show that low frequency number analysis can be used to determine the microrheology of mixtures at interfaces.
Interspecies interactions and potential Influenza A virus risk in small swine farms in Peru
Directory of Open Access Journals (Sweden)
McCune Sarah
2012-03-01
Full Text Available Abstract Background The recent avian influenza epidemic in Asia and the H1N1 pandemic demonstrated that influenza A viruses pose a threat to global public health. The animal origins of the viruses confirmed the potential for interspecies transmission. Swine are hypothesized to be prime "mixing vessels" due to the dual receptivity of their trachea to human and avian strains. Additionally, avian and human influenza viruses have previously been isolated in swine. Therefore, understanding interspecies contact on smallholder swine farms and its potential role in the transmission of pathogens such as influenza virus is very important. Methods This qualitative study aimed to determine swine-associated interspecies contacts in two coastal areas of Peru. Direct observations were conducted at both small-scale confined and low-investment swine farms (n = 36 and in open areas where swine freely range during the day (n = 4. Interviews were also conducted with key stakeholders in swine farming. Results In both locations, the intermingling of swine and domestic birds was common. An unexpected contact with avian species was that swine were fed poultry mortality in 6/20 of the farms in Chancay. Human-swine contacts were common, with a higher frequency on the confined farms. Mixed farming of swine with chickens or ducks was observed in 36% of all farms. Human-avian interactions were less frequent overall. Use of adequate biosecurity and hygiene practices by farmers was suboptimal at both locations. Conclusions Close human-animal interaction, frequent interspecies contacts and suboptimal biosecurity and hygiene practices pose significant risks of interspecies influenza virus transmission. Farmers in small-scale swine production systems constitute a high-risk population and need to be recognized as key in preventing interspecies pathogen transfer. A two-pronged prevention approach, which offers educational activities for swine farmers about sound hygiene and
Menge, Bruce A.
2011-08-01
Detection of ecosystem responsiveness to climatic perturbations can provide insight into climate change consequences. Recent analyses linking phytoplankton abundance and mussel recruitment to the North Pacific Gyre Oscillation (NPGO) revealed a paradox. Despite large increases in mussel recruitment beginning in 2000, adult mussel responses were idiosyncratic by site and intertidal zone, with no response at one long-term site, and increases in the low zone (1.5% per year) and decreases in the mid zone (1.3% per year) at the other. What are the mechanisms underlying these differential changes? Species interactions such as facilitation by barnacles and predation are potential determinants of successful mussel colonization. To evaluate these effects, we analyzed patterns of barnacle recruitment, determined if predation rate covaried with the increase in mussel recruitment, and tested facilitation interactions in a field experiment. Neither magnitude nor season of barnacle recruitment changed meaningfully with site or zone from the 1990s to the 2000s. In contrast to the relationship between NPGO and local-scale mussel recruitment, relationships between local-scale patterns of barnacle recruitment and climate indices were weak. Despite differences in rates of prey recruitment and abundance of sea stars in 1990–1991, 1999–2000, and 2007–2008, predation rates were nearly identical in experiments before, during, and after 1999–2000. The facilitation experiment showed that mussels M. trossulus only became abundant when barnacle recruitment was allowed, when abundance of barnacles reached high abundance of ∼50% cover, and when mussel recruitment was sufficiently high. Thus, in the low zone minimal changes in mussel abundance despite sharply increased recruitment rates are consistent with the hypothesis that change in adult mussel cover was buffered by the relative insensitivity of barnacle recruitment to climatic fluctuations, and a resultant lack of change in
Questions of the optical potential for alpha-particles at low energies
International Nuclear Information System (INIS)
Among the high-priority elements for the accelerator driven systems (ADS) and fusion-reactor projects are also Zr, Mo and Li, so that the corresponding nuclear data for nucleon-, deuteron-, and α-particle interactions are of actual interest for neutron production, activation, heating, shielding requirements, and material damage estimation as well as radioactive waste transmutation projects. By using advanced nuclear models that account for details of nuclear structure and the quantum nature of the nuclear scattering, significant gains in accuracy can be achieved below 150 MeV, where intranuclear cascade calculations become less accurate. It is why this work reports on the progress of the analysis of optical potentials for nucleons, deuterons and α-particles on isotopes of these elements, and corresponding reaction cross sections calculations. The elastic-scattering angular distributions measured at deuteron energies between 3 and 50 MeV on the target nucleus 6Li, and between 1 and 14.7 MeV for the target nucleus 7Li have been thus analyzed by using the computer codes SCAT2 for pure elastic scattering processes and FRESCO for the coupled reaction channels for taking into account the effects of the elastic and inelastic alpha transfer in the d+6Li interaction. The good overall agreement obtained with the experimental data for both 6,7Li target nuclei from 1 to 50 MeV has finally proved suitable optical model potentials (OMPs). Within the double folding formalism of the alpha-nucleus optical potential, used previously for a semi-microscopic analysis of the alpha-particle elastic scattering on A∼100 nuclei at energies below 32 MeV, effects due to changes of the nuclear density at a finite temperature are considered. Parameterizations of the double-folding (DF) real potential as well as of a regional phenomenological potential have been used in the study of the (n,α) reaction cross sections for the target nuclei 92,95,98,100Mo. Taking the microscopic DF potentials
International Nuclear Information System (INIS)
Highlights: • The interplay between interaction and nonidentical coupling gives rive to a “two negatives make a positive” effect. • In the weak interaction regime, the beating phenomenon is found. • In the strong interaction region, the collapse and revival sequences can appear instead of the beating sequences. - Abstract: We investigate the effect of interaction and nonidentical coupling on the tunneling dynamics of a Bose–Einstein Condensate trapped in a triple-well potential. In certain parameter regions, we find a “two negatives make a positive” effect. While interaction or nonidentical coupling by itself can suppress the tunneling between the wells, both together enhance the tunneling. In addition, it is shown that under appropriate conditions, the mean-field dynamics displays beating phenomenon in the weak interaction regime. We present a physical explanation for such beating phenomenon. The effect of quantum fluctuation on the beating structure is also discussed numerically
Energy Technology Data Exchange (ETDEWEB)
Rong, Shiguang, E-mail: rong_shiguang@sina.com [Department of Physics, Hunan University of Science & Technology, Xiangtan 411201 (China); Xie, Qiongtao [College of Physics and Electronic Engineering, Hainan Normal University, Haikou 571158 (China); Hai, Wenhua [Department of Physics, Hunan Normal University, Changsha 410081 (China)
2015-09-18
Highlights: • The interplay between interaction and nonidentical coupling gives rive to a “two negatives make a positive” effect. • In the weak interaction regime, the beating phenomenon is found. • In the strong interaction region, the collapse and revival sequences can appear instead of the beating sequences. - Abstract: We investigate the effect of interaction and nonidentical coupling on the tunneling dynamics of a Bose–Einstein Condensate trapped in a triple-well potential. In certain parameter regions, we find a “two negatives make a positive” effect. While interaction or nonidentical coupling by itself can suppress the tunneling between the wells, both together enhance the tunneling. In addition, it is shown that under appropriate conditions, the mean-field dynamics displays beating phenomenon in the weak interaction regime. We present a physical explanation for such beating phenomenon. The effect of quantum fluctuation on the beating structure is also discussed numerically.
Indian Academy of Sciences (India)
Malay Rana; Amalendu Chandra
2008-06-01
We have performed a series of molecular dynamics simulations of water containing two nanoscopic hydrophobic plates to investigate the modifications of the density and hydrogen bond distributions of water in the vicinity of the surfaces. Our primary goal is to look at the effects of plate thickness, solute–solvent interaction and also interplate separation on the solvent structure in the confined region between two graphite-like plates and also near the outer surfaces of the plates. The thickness of the plates is varied by considering single and triple-layer graphite plates and the interaction potential is varied by tuning the attractive strength of the 12–6 pair interaction potential between a carbon atom of the graphite plates and a water molecule. The calculations are done for four different values of the tuning parameter ranging from fully Lennard–Jones to pure repulsive pair interactions. It is found that both the solvation characteristics and hydrogen bond distributions can depend rather strongly on the strength of the attractive part of the solute–water interaction potential. The thickness of the plates, however, is found to have only minor effects on the density profiles and hydrogen bond network. This indicates that the long range electrostatic interactions between water molecules on the two opposite sides of the same plate do not make any significant contribution to the overall solvation structure of these hydrophobic plates. The solvation characteristics are primarily determined by the balance between the loss of energy due to hydrogen bond network disruption, cavity repulsion potential and offset of the same by attractive component of the solute–water interactions. Our studies with different system sizes show that the essential features of solvation properties, e.g. wetting and dewetting characteristics for different interplate separations and interaction potentials, are also present in relatively smaller systems consisting of a few hundred
Energy Technology Data Exchange (ETDEWEB)
Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi’an 710600 (China); Du, Zhi-Jing [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi’an 710600 (China); Tan, Ren-Bing [Department of Physics, School of Mathematics and Physics, Chongqing University of Science and Technology, Chongqing 401331 (China); Dong, Rui-Fang; Chang, Hong; Zhang, Shou-Gang [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi’an 710600 (China)
2014-07-15
We consider a pair of coupled nonlinear Schrödinger equations modeling a rotating two-component Bose–Einstein condensate with tunable interactions and harmonic potential, with emphasis on the structure of vortex states by varying the strength of inter-component interaction, rotational frequency, and the aspect ratio of the harmonic potential. Our results show that the inter-component interaction greatly enhances the effect of rotation. For the case of isotropic harmonic potential and small inter-component interaction, the initial vortex structure remains unchanged. As the ratio of inter- to intra-component interactions increases, each component undergoes a transition from a vortex lattice (vortex line) in an isotropic (anisotropic) harmonic potential to an alternatively arranged stripe pattern, and eventually to the interwoven “serpentine” vortex sheets. Moreover, in the case of anisotropic harmonic potential the system can develop to a rotating droplet structure. -- Highlights: •Different vortex structures are obtained within the full parameter space. •Effects of system parameters on the ground state structure are discussed. •Phase transition between different vortex structures is also examined. •Present one possible way to obtain the rotating droplet structure. •Provide many possibilities to manipulate vortex in two-component BEC.
International Nuclear Information System (INIS)
Prion diseases are fatal neurodegenerative disorders characterized by the accumulation in the brain of an abnormally misfolded, protease-resistant, and β-sheet rich pathogenic isoform (PrPsc) of the cellular prion protein (PrPc). In the present work, we were interested to study the mode of prion protein interaction with the membrane using the 106-126 peptide and small unilamellar lipid vesicles as model. As previously demonstrated, we showed by MTS assay that PrP 106-126 induces alterations in the human neuroblastoma SH-SY5Y cell line. We demonstrated for the first time by lipid-mixing assay and by the liposome vesicle leakage test that PrP 106-126, a non-tilted peptide, induces liposome fusion thus a potential cell membrane destabilization, as supported by membrane integrity assay (LDH). By circular dichroism (CD) analysis we showed that the fusogenic property of PrP 106-126 in the presence of liposome is associated with a predominantly β-sheet structure. These data suggest that the fusogenic property associated with a predominant β-sheet structure exhibited by the prion peptides contributes to the neurotoxicity of these peptides by destabilizing cellular membranes. The latter might be attached at the membrane surface in a parallel orientation as shown by molecular modeling
International Nuclear Information System (INIS)
Homeland Security Presidential Directive no.5 (HSPD-5) Management of Domestic Incidents and Department of Homeland Security (DHS) Planning Guidance for Protection and Recovery Following Radiological Dispersal Device (RDD) and Improvised Nuclear Device (IND) Incidents underscore the need to delineate radiological emergency guidance applicable to remedial action and recovery following an RDD or IND incident. Rapid delineation of the population potentially exposed to ionizing radiation from fallout during terrorist incidents involving RDDs or low-yield nuclear devices (≤ 20 KT) is necessary for effective medical response and incident management as part of the recovery process. This paper illustrates the application of spatial interaction models to allocate population data for a representative U.S. urban area (≅1.3M people; 1,612.27 km2 area) at a geographical scale relevant for accurately estimating risk given dose concentrations. Estimated total dose equivalents (TEDE) are calculated for isopleths moving away from the detonation point for typical release scenarios. Population is estimated within the TEDE zones using Euclidean distances between zip code polygon centroids generated in ArcGIS version 9.1 with distance decay determined by regression analysis to apportion origin-destination pairs to a population count and density matrix on a spatial basis for daytime and night-time release scenarios. (authors)
Directory of Open Access Journals (Sweden)
M. Buřič
2009-01-01
Full Text Available We investigated potential interspecific predation between two invasive crustacean species, currently widespread and co-occurring in European inland waters: the Ponto-Caspian amphipod Dikerogammarus villosus (Gammaridae and the North American spiny-cheek crayfish Orconectes limosus (Cambaridae. We evaluated interactions of adult specimens of D. villosus and juvenile O. limosus (from the 3rd developmental stage – DS under conditions with and without feeding. We used two different experimental setups: short-term (one-week rearing in aquaria each containing 30 specimens of either single-species or mixed stock, and 20-daylong rearing in small circular plates with one individual of each species. In the aquaria, a significant effect of D. villosus presence on survival of O. limosus stocks was found, with stronger influence on unfed stocks. Survival of D. villosus was not influenced by either O. limosus presence or feeding. Direct predation of D. villosus on juvenile O. limosus, predominantly on the 3rd DS, was often observed in the small plates. The 5th DS O. limosus was killed only a few times and was already able to feed on adult D. villosus. Our results show that both species are able to affect each other negatively through intra-guild predation: D. villosus may successfully feed on juvenile O. limosus (3rd and 4th DS, but larger crayfish can resist predation by the amphipod.
International Nuclear Information System (INIS)
There is a steadily increasing awareness of the highly plant-specific nature of reactor safety issues. This awareness is reflected in the increasing number of research programs focused on problems limited to specific reactor or containment types. This report is limited to NRC-sponsored research on accident phenomena that may affect the integrity of boiling water reactor containment systems arising out of ex-vessel interactions of molten core debris in the reactor cavity. Some safety issues that are generic to all types of BWRs are discussed, these include: (1) effects of concrete composition, (2) dispersive effect of structures below the reactor vessel, (3) influence of unoxidized zirconium metal in the debris pool, (4) the influence of water in the reactor cavity on debris coolability and magnitude of the radiological source term, and (5) the nature of high-temperature condensed-phase chemistry and fission-product aerosol generation. Certain ex-vessel core-debris phenomena which may threaten the integrity of specific BWR containment designs include the following: (1) integrity of the BWR MARK-I steel pressure boundary, (2) potential for penetration of the MARK-II drywell floor and/or supression-pool bypass, and (3) possible failure of the MARK-III reactor support system due to thermal ablation of the reactor pedestal. Some recent experimental results derived from NRC-sponsored programs are also presented
Formalizing the potential of stereoscopic 3D user experience in interactive entertainment
Schild, Jonas; Masuch, Maic
2015-03-01
The use of stereoscopic 3D vision affects how interactive entertainment has to be developed as well as how it is experienced by the audience. The large amount of possibly impacting factors and variety as well as a certain subtlety of measured effects on user experience make it difficult to grasp the overall potential of using S3D vision. In a comprehensive approach, we (a) present a development framework which summarizes possible variables in display technology, content creation and human factors, and (b) list a scheme of S3D user experience effects concerning initial fascination, emotions, performance, and behavior as well as negative feelings of discomfort and complexity. As a major contribution we propose a qualitative formalization which derives dependencies between development factors and user effects. The argumentation is based on several previously published user studies. We further show how to apply this formula to identify possible opportunities and threats in content creation as well as how to pursue future steps for a possible quantification.
Interaction of Musicianship and Aging: A Comparison of Cortical Auditory Evoked Potentials
Directory of Open Access Journals (Sweden)
Jennifer L. O’Brien
2015-01-01
Full Text Available Objective. The goal of this study was to begin to explore whether the beneficial auditory neural effects of early music training persist throughout life and influence age-related changes in neurophysiological processing of sound. Design. Cortical auditory evoked potentials (CAEPs elicited by harmonic tone complexes were examined, including P1-N1-P2, mismatch negativity (MMN, and P3a. Study Sample. Data from older adult musicians (n=8 and nonmusicians (n=8 (ages 55–70 years were compared to previous data from young adult musicians (n=40 and nonmusicians (n=20 (ages 18–33 years. Results. P1-N1-P2 amplitudes and latencies did not differ between older adult musicians and nonmusicians; however, MMN and P3a latencies for harmonic tone deviances were earlier for older musicians than older nonmusicians. Comparisons of P1-N1-P2, MMN, and P3a components between older and young adult musicians and nonmusicians suggest that P1 and P2 latencies are significantly affected by age, but not musicianship, while MMN and P3a appear to be more sensitive to effects of musicianship than aging. Conclusions. Findings support beneficial influences of musicianship on central auditory function and suggest a positive interaction between aging and musicianship on the auditory neural system.
Mechanisms of radiation interaction with DNA: Potential implications for radiation protection
Energy Technology Data Exchange (ETDEWEB)
1988-01-01
The Office of Health and Environmental Research (OHER) of the US Department of Energy conducts a broad multidisciplinary research program which includes basic biophysics, biophysical chemistry, molecular and cellular biology as well as experimental animal studies and opportunistic human studies. This research is directed at understanding how low levels of radiation of various qualities produce the spectrum of biological effects that are seen for such exposures. This workshop was entitled ''Mechanisms of Radiation Interaction with DNA: Potential Implications for Radiation Protection.'' It ws jointly sponsored by the Department of Energy and the Commission of European Communities. The aim of the workshop was to review the base of knowledge in the area of mechanisms of radiation action at the DNA level, and to explore ways in which this information can be applied to the development of scientifically sound concepts and procedures for use in the field of radiation protection. The overview of research provided by this multidisciplinary group will be helpful to the Office in program planning. This report includes a summary of the presentations, extended abstracts, the meeting agenda, research recommendations, and a list of participants. Individual papers are processed separately for the data base.
Wigner quantum systems. Two particles interacting via a harmonic potential-1: two-dimensional space
International Nuclear Information System (INIS)
A non-canonical quantum system, consisting of two non-relativistic particles, interacting via a harmonic potential, is considered. The centre-of-mass position and momentum operators obey the canonical commutation relations, whereas the internal variables are assumed to be the odd generators of the Lie superalgebra sl(1,2). This assumption implies a set of constraints in the phase space, which are explicitly written in the paper. All finite dimensional irreducible representations of sl(1,2) are considered. Particular attention is paid to the physical representations, i.e. the representations, corresponding to Hermitian position and momentum operators. The properties of the physical observables are investigated. In particular, the operators of the internal Hamiltonian, the relative distance, the internal momentum and the orbital momentum commute with each other. The spectrum of these operators is finite. The distance between the constituents is preserved in time. It can take no more than three different values. For any non-negative integer or half-integer l there exists a representation, where the orbital momentum is l (in unit 2 slash-h). The position of any one of the particles cannot be localized, since the operators of the coordinates do not commute with each other. The constituents are smeared with a certain probability within a finite surface, which moves with a constant velocity together with the centre of mass. (author)
Mechanisms of radiation interaction with DNA: Potential implications for radiation protection
International Nuclear Information System (INIS)
The Office of Health and Environmental Research (OHER) of the US Department of Energy conducts a broad multidisciplinary research program which includes basic biophysics, biophysical chemistry, molecular and cellular biology as well as experimental animal studies and opportunistic human studies. This research is directed at understanding how low levels of radiation of various qualities produce the spectrum of biological effects that are seen for such exposures. This workshop was entitled ''Mechanisms of Radiation Interaction with DNA: Potential Implications for Radiation Protection.'' It ws jointly sponsored by the Department of Energy and the Commission of European Communities. The aim of the workshop was to review the base of knowledge in the area of mechanisms of radiation action at the DNA level, and to explore ways in which this information can be applied to the development of scientifically sound concepts and procedures for use in the field of radiation protection. The overview of research provided by this multidisciplinary group will be helpful to the Office in program planning. This report includes a summary of the presentations, extended abstracts, the meeting agenda, research recommendations, and a list of participants. Individual papers are processed separately for the data base
Grenier, Romain; To, Quy-Dong; de Lara-Castells, María Pilar; Léonard, Céline
2015-07-01
Global potentials for the interaction between the Ar atom and gold surfaces are investigated and Ar-Au pair potentials suitable for molecular dynamics simulations are derived. Using a periodic plane-wave representation of the electronic wave function, the nonlocal van-der-Waals vdW-DF2 and vdW-OptB86 approaches have been proved to describe better the interaction. These global interaction potentials have been decomposed to produce pair potentials. Then, the pair potentials have been compared with those derived by combining the dispersionless density functional dlDF for the repulsive part with an effective pairwise dispersion interaction. These repulsive potentials have been obtained from the decomposition of the repulsive interaction between the Ar atom and the Au2 and Au4 clusters and the dispersion coefficients have been evaluated by means of ab initio calculations on the Ar+Au2 complex using symmetry adapted perturbation theory. The pair potentials agree very well with those evaluated through periodic vdW-DF2 calculations. For benchmarking purposes, CCSD(T) calculations have also been performed for the ArAu and Ar+Au2 systems using large basis sets and extrapolations to the complete basis set limit. This work highlights that ab initio calculations using very small surface clusters can be used either as an independent cross-check to compare the performance of state-of-the-art vdW-corrected periodic DFT approaches or, directly, to calculate the pair potentials necessary in further molecular dynamics calculations. PMID:26046588
The potential use of SUISEKI as a protein interaction discovery tool.
Blaschke, C; Valencia, A
2001-01-01
Relevant information about protein interactions is stored in textual sources. This sources are commonly used not only as archives of what is already known but also as information for generating new knowledge, particularly to pose hypothesis about new possible interactions that can be inferred from the existing ones. This task is the more creative part of scientific work in experimental systems. We present a large-scale analysis for the prediction of new interactions based on the interaction network for the ones already known and detected automatically in the literature. During the last few years it has became clear that part of the information about protein interactions could be extracted with automatic tools, even if these tools are still far from perfect and key problems such as detection of protein names are not completely solved. We have developed a integrated automatic approach, called SUISEKI (System for Information Extraction on Interactions), able to extract protein interactions from collections of Medline abstracts. Previous experiments with the system have shown that it is able to extract almost 70% of the interactions present in relatively large text corpus, with an accuracy of approximately 80% (for the best defined interactions) that makes the system usable in real scenarios, both at the level of extraction of protein names and at the level of extracting interaction between them. With the analysis of the interaction map of Saccharomyces cerevisiae we show that interactions published in the years 2000/2001 frequently correspond to proteins or genes that were already very close in the interaction network deduced from the literature published before these years and that they are often connected to the same proteins. That is, discoveries are commonly done among highly connected entities. Some biologically relevant examples illustrate how interactions described in the year 2000 could have been proposed as reasonable working hypothesis with the information
MacIntosh, R S
1997-01-01
The iterative-perturbative (IP) procedure for S-matrix to potential inversion is applied to spin-one projectiles for the restricted case of vector spin-orbit interaction only. In order to evaluate this extension of IP inversion we have inverted the multi-channel RGM $S_{lj}$ of Kanada et al for deuterons scattering from $^4$He with deuteron distortion and then compared the central components with those derived from RGM with spin set to zero. Attention is given to the question of how well the resulting potentials are established. Reliable spin-1 inversion is demonstrated. Results relating to inversion, to deuteron-nucleus interactions and to RGM are presented and suggest the range of nuclear interaction information which the procedure makes possible. Unusual non-locality and parity dependence effects are found; these are of possible relevance to generic properties of nuclear potentials.
International Nuclear Information System (INIS)
In this paper, we obtain the approximate analytical bound-state solutions of the Dirac particle with the generalized Yukawa potential within the framework of spin and pseudospin symmetries for the arbitrary κ state with a generalized tensor interaction. The generalized parametric Nikiforov-Uvarov method is used to obtain the energy eigenvalues and the corresponding wave functions in closed form. We also report some numerical results and present figures to show the effect of the tensor interaction.
Hoeksema Jason D; Piculell Bridget J; Thompson John N
2008-01-01
Abstract Background Geographic selection mosaics, in which species exert different evolutionary impacts on each other in different environments, may drive diversification in coevolving species. We studied the potential for geographic selection mosaics in plant-mycorrhizal interactions by testing whether the interaction between bishop pine (Pinus muricata D. Don) and one of its common ectomycorrhizal fungi (Rhizopogon occidentalis Zeller and Dodge) varies in outcome, when different combination...
Energy Technology Data Exchange (ETDEWEB)
Ikot, Akpan N. [University of Uyo, Uyo (Nigeria); Maghsoodi, Elham; Hassanabadi, Hassan [Islamic Azad University, Shahrood (Iran, Islamic Republic of); Obu, Joseph A. [University of Calabar, Calabar (Nigeria)
2014-05-15
In this paper, we obtain the approximate analytical bound-state solutions of the Dirac particle with the generalized Yukawa potential within the framework of spin and pseudospin symmetries for the arbitrary κ state with a generalized tensor interaction. The generalized parametric Nikiforov-Uvarov method is used to obtain the energy eigenvalues and the corresponding wave functions in closed form. We also report some numerical results and present figures to show the effect of the tensor interaction.
On the velocity and chemical-potential dependence of the heavy-quark interaction in N=4 SYM plasmas
Avramis, S D; Zoakos, D; Avramis, Spyros D.; Sfetsos, Konstadinos; Zoakos, Dimitrios
2006-01-01
We consider the interaction of a heavy quark-antiquark pair moving in N=4 SYM plasma in the presence of non-vanishing chemical potentials. Of particular importance is the maximal length beyond which the interaction is practically turned off. We propose a simple phenomenological law that takes into account the velocity dependence of this screening length beyond the leading order and in addition its dependence on the R-charge. Our proposal is based on studies using rotating D3-branes.
Potential role of lncRNA cyp2c91-protein interactions on diseases of the immune system
Suravajhala, Prashanth; Kogelman, Lisette J. A.; Mazzoni, Gianluca; Kadarmideen, Haja N
2015-01-01
With unprecedented increase in next generation sequencing technologies, there has been a persistent interest on transcript profiles of long non-coding RNAs (lncRNAs) and protein-coding genes forming an interaction network. Apart from protein–protein interaction (PPI), gene network models such as Weighted Gene Co-expression Network Analysis (WGCNA) are used to functionally annotate lncRNAs in identifying their potential disease associations. To address this, studies have led to characterizing ...
International Nuclear Information System (INIS)
In this paper, we present the approximate bound state solutions of the Dirac equation within the framework of spin and pseudospin symmetries for Eckart potential for arbitrary κ—state using Nikiforov–Uvarov method. The tensor interactions of Coulomb-like and Yukawa-like form are considered and the effects of these tensors and the degeneracy removing role are discussed in detail. Numerical results and figures to show the effect of the tensor interactions are also reported. (author)
International Nuclear Information System (INIS)
The trajectories of eigenvalues of the energy dependent potentials are discussed for the case of NN interaction in the quark compound bag (QCB) model. It is shown that the asymptotic behaviour of eigenvalues for the linearly energy dependent potentials is defined by the coefficient at the linear energy term in the potential. In the QCB model this coefficient depends on the nucleon component admixture in the bag wave function. The results of eigenvalue analysis are illUstrated with the simple example of the QCB potential describing phase shifts up to T<=0.8 GeV
Correia, Rion Brattig; Li, Lang; Rocha, Luis M
2016-01-01
Much recent research aims to identify evidence for Drug-Drug Interactions (DDI) and Adverse Drug reactions (ADR) from the biomedical scientific literature. In addition to this "Bibliome", the universe of social media provides a very promising source of large-scale data that can help identify DDI and ADR in ways that have not been hitherto possible. Given the large number of users, analysis of social media data may be useful to identify under-reported, population-level pathology associated with DDI, thus further contributing to improvements in population health. Moreover, tapping into this data allows us to infer drug interactions with natural products-including cannabis-which constitute an array of DDI very poorly explored by biomedical research thus far. Our goal is to determine the potential of Instagram for public health monitoring and surveillance for DDI, ADR, and behavioral pathology at large. Most social media analysis focuses on Twitter and Facebook, but Instagram is an increasingly important platform, especially among teens, with unrestricted access of public posts, high availability of posts with geolocation coordinates, and images to supplement textual analysis. Using drug, symptom, and natural product dictionaries for identification of the various types of DDI and ADR evidence, we have collected close to 7000 user timelines spanning from October 2010 to June 2015.We report on 1) the development of a monitoring tool to easily observe user-level timelines associated with drug and symptom terms of interest, and 2) population-level behavior via the analysis of co-occurrence networks computed from user timelines at three different scales: monthly, weekly, and daily occurrences. Analysis of these networks further reveals 3) drug and symptom direct and indirect associations with greater support in user timelines, as well as 4) clusters of symptoms and drugs revealed by the collective behavior of the observed population. This demonstrates that Instagram
International Nuclear Information System (INIS)
The Krieger, Li, and Iafrate approximation to the optimized effective potential including the self-interaction correction for density functional theory has been implemented in a molecular code, NWChem, that uses Gaussian functions to represent the Kohn and Sham spin-orbitals. The differences between the implementation of the self-interaction correction in codes where planewaves are used with an optimized effective potential are discussed. The importance of the localization of the spin-orbitals to maximize the exchange-correlation of the self-interaction correction is discussed. We carried out exchange-only calculations to compare the results obtained with these approximations, and those obtained with the local spin density approximation, the generalized gradient approximation and Hartree-Fock theory. Interesting results for the energy difference (GAP) between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, (spin-orbital energies of closed shell atoms and molecules) using the optimized effective potential and the self-interaction correction have been obtained. The effect of the diffuse character of the basis set on the HOMO and LUMO eigenvalues at the various levels is discussed. Total energies obtained with the optimized effective potential and the self-interaction correction show that the exchange energy with these approximations is overestimated and this will be an important topic for future work. (c) 2000 American Institute of Physics
Baggenstos, Rhea; Dahinden, Tobias; Torgerson, Paul R; Bär, Hansruedi; Rapsch, Christina; Knubben-Schweizer, Gabriela
2016-01-01
Bovine fasciolosis, caused by Fasciola hepatica, is widespread in Switzerland. The risk regions were modelled in 2008 by an interactive map, showing the monthly potential risk of transmission of F. hepatica in Switzerland. As this map is based on a mathematical model, the aim of the present study was to evaluate the interactive map by means of a field survey taking different data sources into account. It was found that the interactive map has a sensitivity of 40.7-88.9%, a specificity of 11.4-18.8%, a positive predictive value of 26.7-51.4%, and a negative predictive value of 13.1-83.6%, depending on the source of the data. In conclusion, the grid of the interactive map (100 x 100 m) does not reflect enough detail and the underlying model of the interactive map is lacking transmission data. PMID:27245800
International Nuclear Information System (INIS)
It is shown that the discrepancy between the results obtained for different neutron energy ranges, when neutron polarizability is derived from the neutron scattering data, can be removed if one assumes that at the fast neutron scattering a strong-interaction long-range potential of Van der Waals (∝r-6) or Casimir-Polder (∝r-7) is observed. This strong-interaction long-range potential has possibly some experimental confirmation in the elastic p-p scattering. (orig.)
International Nuclear Information System (INIS)
Coupled cluster quantum chemical calculations of the potential energy surface and the induced dipole surface are reported for the He–Ar van der Waals collisional complex. Spectroscopic parameters are derived from global analytical fits while an accurate value for the long-range dipole coefficient D7 is obtained by perturbation methods. Collision-induced absorption spectra are computed quantum mechanically and compared with existing measurements
The Coulomb interaction in Helium-3: Interplay of strong short-range and weak long-range potentials
Kirscher, J.; Gazit, D.
2016-04-01
Quantum chromodynamics and the electroweak theory at low energies are prominent instances of the combination of a short-range and a long-range interaction. For the description of light nuclei, the large nucleon-nucleon scattering lengths produced by the strong interaction, and the reduction of the weak interaction to the Coulomb potential, play a crucial role. Helium-3 is the first bound nucleus comprised of more than one proton in which this combination of forces can be studied. We demonstrate a proper renormalization of Helium-3 using the pionless effective field theory as the formal representation of the nuclear regime as strongly interacting fermions. The theory is found consistent at leading and next-to-leading order without isospin-symmetry-breaking 3-nucleon interactions and a non-perturbative treatment of the Coulomb interaction. The conclusion highlights the significance of the regularization method since a comparison to previous work is contradictory if the difference in those methods is not considered. With a perturbative Coulomb interaction, as suggested by dimensional analysis, we find the Helium-3 system properly renormalized, too. For both treatments, renormalization-scheme independence of the effective field theory is demonstrated by regulating the potential and a variation of the associated cutoff.
Energy Technology Data Exchange (ETDEWEB)
Fellows, R.J.; Harvey, S.D.; Cataldo, D.A. [Pacific Northwest Lab., Richland, WA (United States); Mitchell, W. [USABRDL, Ft. Detrick, MD (United States)
1995-12-31
Munitions materiel such as trinitrotoluene (TNT) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and their combustion/decomposition products can accumulate/cycle in terrestrial environs. High soil organic matter and fertility have been previously shown to negatively correlate with both TNT or RDX uptake in plants such as grass, wheat, and bean. The present study was therefore conducted using low fertility soil to assess uptake and distribution patterns of C-radiolabelled TNT and RDX (15 and 30 {micro}g/g) within corn (Zea mays), spinach (Spinacea oleraceae), carrot (Daucus carota), and alfalfa (Medicago sativa) grown to maturity in growth chambers. Uptake by the plants at maturity (90- to 120-days) ranged from 1.8 to 2.7% of total amended {sup 14}C-TNT for carrots and corn respectively and 17 to 33% of total amended {sup 14}C-RDX for corn and carrots respectively. Distribution patterns of total radiolabel indicate that the TNT-derived label was primarily retained within the roots (60 to 85%) while the RDX-derived label was distributed to the shoots (85 to 97%). Less than 0.01 {micro}g/g dry wt. TNT was found in all analyzed shoot tissues with > 90% of the TNT-derived radiolabel in the form of polar metabolites. Concentrations of RDX in shoot tissues of corn exceeded 180 {micro}g/g dry wt. Alfalfa grown in unfertilized, fertilized (NO{sub 3}), or unfertilized-inoculated (Rhizobia) soil exhibited a 70 to 100% increase in dry wt. after 45 days in the TNT-amended (15 {micro}g/g) fertilized and unfertilized-inoculated plants versus the controls. A potential TNT/nitrogen interaction will be discussed.
Chemistry and NMR studies of Beta-Catenin-TCF4 interaction : a potential antitumor target
International Nuclear Information System (INIS)
Aberrant Wnt/Beta-Catenin signaling is observed in a wide spectrum of human malignancies. Activation of this pathway is involved in colon and ovarian cancer. Therefore, inhibitors of the TCF4/Beta-Catenin interaction are of great potential as antitumor agents. We used the recently described protein meta-structure approach to identify novel small molecule compounds as binders for Beta-Catenin. The identified ligands have been tested for binding with the target protein using 1D 1H-STD, 1D AFP NOESY, 2D NOESY and 19F-NMR. The identified binders were demonstrated to compete with the authentic Beta-Catenin binding partner TCF4. In addition, a dynamic combinatorial library has been designed to synthesize new ligands for Beta-Catenin. Moreover, 2D and 3D-NMR experiments were used to assign the backbone signals of full length TCF4 and two different truncations at different pH values. The data obtained from assignment at pH=4.5 and pH=2 were compared with the predicted random coil shifts. Secondary structure propensities were also compared which allowed us to estimate changes in secondary structure propensities upon pH change. Finally, further structural insight into the TCF4/Beta-Catenin complex was provided by a combined X-ray crystallography and NMR study employing selective lysine reductive-methylation reaction. To highlight the importance of our work, the resulting prospects for the development of new powerful anticancer drugs with a high safety profile will also be discussed (author)
Interaction of arbuscular mycorrhizal symbionts with arsenic and other potentially toxic elements
International Nuclear Information System (INIS)
The response of arbuscular mycorrhizal (AM) symbionts to arsenic, and arsenic interactions with phosphorus and potentially toxic elements (PTEs) in soils from a former arsenic mine, the Devon Great Consols, were investigated. The objective was to determine whether AM associations ameliorate arsenic toxicity in Plantago lanceolata and Agrostis capillaris, plants commonly found at abandoned mines. An exploratory investigation indicated the richness in biodiversity of AMF that colonised plants growing at the site. Arsenic was found at high concentrations and was strongly associated with copper and iron. P. lanceolata was always colonised by AMF, while colonisation of A. capillaris was variable. There was no evidence in the field of soil pH or PTEs influencing AMF colonisation and spore density. There was no strong correlation between arsenic content in plant and available arsenic, obtained through various extraction methods. Spore germination and infectivity in the mine soils were strongly influenced by the AMF genotype and to a lesser extent by the soil environment. P. lanceolata and A. capillaris root growth was inhibited at arsenic concentrations of ≥50 μg g-1 in agar. Bioavailability experiments using mine soils and Terra-GreenTM (calcined attapulgite) spiked with sodium arsenate gave no evidence that AMF-colonised plants translocated less arsenic to the shoots. Plants accumulated more arsenic in their roots than in their shoots, whether they were colonised by AMF or not. The A. capillaris genotype used in the present study translocated less of both arsenic and phosphorus to its shoots than P. lanceolata. High available phosphorus in Terra-GreenTM protected plants against arsenic toxicity, at -1 As. There was evidence for inhibition by arsenic in AMF colonisation of roots. For quantifying AMF extra radical hyphae contribution to arsenic transportation from growth medium to plant using a compartmented pot system, the use of low phosphorus medium and a longer
Cotner, Eric
2016-01-01
Scalar particles are a common prediction of many beyond the Standard Model theories. If they are light and cold enough, there is a possibility they may form Bose-Einstein condensates, which will then become gravitationally bound. These boson stars are solitonic solutions to the Einstein-Klein-Gordon equations, but may be approximated in the non-relativistic regime with a coupled Schr\\"odinger-Poisson system. General properties of single soliton states are derived, including the possibility of quartic self-interactions. Binary collisions between two solitons are then studied, and the effects of different mass ratios, relative phases, self-couplings, and separation distances are characterized, leading to an easy conceptual understanding of how these parameters affect the collision outcome in terms of conservation of energy. Applications to dark matter are discussed.
McLaughlin, Keith; Cioce, Christian R; Belof, Jonathan L; Space, Brian; Space, Brian B
2012-05-21
A highly accurate aniostropic intermolecular potential for diatomic hydrogen has been developed that is transferable for molecular modeling in heterogeneous systems. The potential surface is designed to be efficacious in modeling mixed sorbates in metal-organic materials that include sorption interactions with charged interfaces and open metal sites. The potential parameters are compatible for mixed simulations but still maintain high accuracy while deriving dispersion parameters from a proven polarizability model. The potential includes essential physical interactions including: short-range repulsions, dispersion, and permanent and induced electrostatics. Many-body polarization is introduced via a point-atomic polarizability model that is also extended to account for many-body van der Waals interactions in a consistent fashion. Permanent electrostatics are incorporated using point partial charges on atomic sites. However, contrary to expectation, the best potentials are obtained by permitting the charges to take on values that do not reproduce the first non-vanishing moment of the electrostatic potential surface, i.e., the quadrupole moment. Potential parameters are fit to match ab initio energies for a representative range of dimer geometries. The resulting potential is shown to be highly effective by comparing to electronic structure calculations for a thermal distribution of trimer geometries, and by reproducing experimental bulk pressure-density isotherms. The surface is shown to be superior to other similarly portable potential choices even in tests on homogeneous systems without strong polarizing fields. The present streamlined approach to developing such potentials allows for a simple adaptation to other molecules amenable to investigation by high-level electronic structure methods. PMID:22612090
Harmonic potential as an effective limit of a discrete classical interaction
Segatto, B R; De Souza, M M; Segatto, Breno. R.; Azevedo, Julio S.; Souza, Manoelito M. de
2003-01-01
Motivated by improving the understanding of the quantum-to-classical transition we use a simple model of classical discrete interactions for studying the discrete-to-continuous transition in the classical harmonic oscilator. A parallel is traced with gravity for stressing the relevance of such discrete interaction models.