Dihadron fragmentation functions in the quark-jet model: Transversely polarized quarks

Science.gov (United States)

Matevosyan, Hrayr H.; Kotzinian, Aram; Thomas, Anthony W.

2018-01-01

Within the most recent extension of the quark-jet hadronization framework, we explore the transverse-polarization-dependent dihadron fragmentation functions (DiFFs) H1∢ and H1⊥ of a quark into π+π- pairs. Monte Carlo (MC) simulations are employed to model polarized quark hadronization and calculate the corresponding number densities. These, in turn, are used to extract the Fourier cosine moments of the DiFFs H1∢ and H1⊥. A notable finding is that there are previously unnoticed apparent discrepancies between the definitions of the so-called interference DiFF (IFF) H1∢ , entering the cross sections for two-hadron semi-inclusive electroproduction, and those involved in the production of two pairs of hadrons from back-to-back jets in electron-positron annihilation. This manuscript completes the studies of all four leading-twist DiFFs for unpolarized hadron pairs within the quark-jet framework, following our previous work on the helicity-dependent DiFF G1⊥.

Model for self-polarization and motility of keratocyte fragments

KAUST Repository

Ziebert, F.; Swaminathan, S.; Aranson, I. S.

2011-01-01

Computational modelling of cell motility on substrates is a formidable challenge; regulatory pathways are intertwined and forces that influence cell motion are not fully quantified. Additional challenges arise from the need to describe a moving deformable cell boundary. Here, we present a simple mathematical model coupling cell shape dynamics, treated by the phase-field approach, to a vector field describing the mean orientation (polarization) of the actin filament network. The model successfully reproduces the primary phenomenology of cell motility: discontinuous onset of motion, diversity of cell shapes and shape oscillations. The results are in qualitative agreement with recent experiments on motility of keratocyte cells and cell fragments. The asymmetry of the shapes is captured to a large extent in this simple model, which may prove useful for the interpretation of experiments.

Model for self-polarization and motility of keratocyte fragments

KAUST Repository

Ziebert, F.

2011-10-19

Computational modelling of cell motility on substrates is a formidable challenge; regulatory pathways are intertwined and forces that influence cell motion are not fully quantified. Additional challenges arise from the need to describe a moving deformable cell boundary. Here, we present a simple mathematical model coupling cell shape dynamics, treated by the phase-field approach, to a vector field describing the mean orientation (polarization) of the actin filament network. The model successfully reproduces the primary phenomenology of cell motility: discontinuous onset of motion, diversity of cell shapes and shape oscillations. The results are in qualitative agreement with recent experiments on motility of keratocyte cells and cell fragments. The asymmetry of the shapes is captured to a large extent in this simple model, which may prove useful for the interpretation of experiments.

Bootstrap embedding: An internally consistent fragment-based method

Energy Technology Data Exchange (ETDEWEB)

Welborn, Matthew; Tsuchimochi, Takashi; Van Voorhis, Troy [Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States)

2016-08-21

Strong correlation poses a difficult problem for electronic structure theory, with computational cost scaling quickly with system size. Fragment embedding is an attractive approach to this problem. By dividing a large complicated system into smaller manageable fragments “embedded” in an approximate description of the rest of the system, we can hope to ameliorate the steep cost of correlated calculations. While appealing, these methods often converge slowly with fragment size because of small errors at the boundary between fragment and bath. We describe a new electronic embedding method, dubbed “Bootstrap Embedding,” a self-consistent wavefunction-in-wavefunction embedding theory that uses overlapping fragments to improve the description of fragment edges. We apply this method to the one dimensional Hubbard model and a translationally asymmetric variant, and find that it performs very well for energies and populations. We find Bootstrap Embedding converges rapidly with embedded fragment size, overcoming the surface-area-to-volume-ratio error typical of many embedding methods. We anticipate that this method may lead to a low-scaling, high accuracy treatment of electron correlation in large molecular systems.

A fragment separator at LBL for beta-NMR experiment

International Nuclear Information System (INIS)

Matsuta, K.; Ozawa, A.; Nojiri, Y.; Minamisono, T.; Fukuda, M.; Kitagawa, A.; Ohtsubo, T.; Momota, S.; Fukuda, S.; Matsuo, Y.; Takechi, H.; Minami, I.; Sugimoto, K.; Tanihata, I.; Omata, K.; Alonso, J.R.; Krebs, G.F.; Symons, T.J.M.

1992-03-01

The Beam 44 fragment separator was built at the Bevalac of LBL for NMR studies of beta emitting nuclei. 37 K, 39 Ca, and 43 Ti fragments originating from 40 Ca and 46 Ti primary beams were separated by the separator for NMR studies on these nuclei. Nuclear spin polarization was created in 39 Ca and 43 Ti using the tilted foil technique (TFT), and the magnetic moment of 43 Ti was deduced. Fragment polarization was measured for 37 K and 39 Ca emitted to finite deflection angles. The Beam 44 fragment separator in combination with a proper polarization technique, such as TFT or fragment polarization, has been very effective for such NMR studies

Reconstruction of Banknote Fragments Based on Keypoint Matching Method.

Science.gov (United States)

Gwo, Chih-Ying; Wei, Chia-Hung; Li, Yue; Chiu, Nan-Hsing

2015-07-01

Banknotes may be shredded by a scrap machine, ripped up by hand, or damaged in accidents. This study proposes an image registration method for reconstruction of multiple sheets of banknotes. The proposed method first constructs different scale spaces to identify keypoints in the underlying banknote fragments. Next, the features of those keypoints are extracted to represent their local patterns around keypoints. Then, similarity is computed to find the keypoint pairs between the fragment and the reference banknote. The banknote fragments can determine the coordinate and amend the orientation. Finally, an assembly strategy is proposed to piece multiple sheets of banknote fragments together. Experimental results show that the proposed method causes, on average, a deviation of 0.12457 ± 0.12810° for each fragment while the SIFT method deviates 1.16893 ± 2.35254° on average. The proposed method not only reconstructs the banknotes but also decreases the computing cost. Furthermore, the proposed method can estimate relatively precisely the orientation of the banknote fragments to assemble. © 2015 American Academy of Forensic Sciences.

Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments.

Science.gov (United States)

Dubinets, Nikita; Slipchenko, Lyudmila V

2017-07-20

Accuracy of the effective fragment potential (EFP) method was explored for describing intermolecular interaction energies in three dimers with strong H-bonded interactions, formic acid, formamide, and formamidine dimers, which are a part of HBC6 database of noncovalent interactions. Monomer geometries in these dimers change significantly as a function of intermonomer separation. Several EFP schemes were considered, in which fragment parameters were prepared for a fragment in its gas-phase geometry or recomputed for each unique fragment geometry. Additionally, a scheme in which gas-phase fragment parameters are shifted according to relaxed fragment geometries is introduced and tested. EFP data are compared against the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) method in a complete basis set (CBS) and the symmetry adapted perturbation theory (SAPT). All considered EFP schemes provide a good agreement with CCSD(T)/CBS for binding energies at equilibrium separations, with discrepancies not exceeding 2 kcal/mol. However, only the schemes that utilize relaxed fragment geometries remain qualitatively correct at shorter than equilibrium intermolecular distances. The EFP scheme with shifted parameters behaves quantitatively similar to the scheme in which parameters are recomputed for each monomer geometry and thus is recommended as a computationally efficient approach for large-scale EFP simulations of flexible systems.

Extension of moment projection method to the fragmentation process

International Nuclear Information System (INIS)

Wu, Shaohua; Yapp, Edward K.Y.; Akroyd, Jethro; Mosbach, Sebastian; Xu, Rong; Yang, Wenming; Kraft, Markus

2017-01-01

The method of moments is a simple but efficient method of solving the population balance equation which describes particle dynamics. Recently, the moment projection method (MPM) was proposed and validated for particle inception, coagulation, growth and, more importantly, shrinkage; here the method is extended to include the fragmentation process. The performance of MPM is tested for 13 different test cases for different fragmentation kernels, fragment distribution functions and initial conditions. Comparisons are made with the quadrature method of moments (QMOM), hybrid method of moments (HMOM) and a high-precision stochastic solution calculated using the established direct simulation algorithm (DSA) and advantages of MPM are drawn.

Extension of moment projection method to the fragmentation process

Energy Technology Data Exchange (ETDEWEB)

Wu, Shaohua [Department of Mechanical Engineering, National University of Singapore, Engineering Block EA, Engineering Drive 1, 117576 (Singapore); Yapp, Edward K.Y.; Akroyd, Jethro; Mosbach, Sebastian [Department of Chemical Engineering and Biotechnology, University of Cambridge, New Museums Site, Pembroke Street, Cambridge, CB2 3RA (United Kingdom); Xu, Rong [School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore); Yang, Wenming [Department of Mechanical Engineering, National University of Singapore, Engineering Block EA, Engineering Drive 1, 117576 (Singapore); Kraft, Markus, E-mail: mk306@cam.ac.uk [Department of Chemical Engineering and Biotechnology, University of Cambridge, New Museums Site, Pembroke Street, Cambridge, CB2 3RA (United Kingdom); School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore)

2017-04-15

The method of moments is a simple but efficient method of solving the population balance equation which describes particle dynamics. Recently, the moment projection method (MPM) was proposed and validated for particle inception, coagulation, growth and, more importantly, shrinkage; here the method is extended to include the fragmentation process. The performance of MPM is tested for 13 different test cases for different fragmentation kernels, fragment distribution functions and initial conditions. Comparisons are made with the quadrature method of moments (QMOM), hybrid method of moments (HMOM) and a high-precision stochastic solution calculated using the established direct simulation algorithm (DSA) and advantages of MPM are drawn.

Nuclear-charge polarization at scission in fission from moderately excited light-actinide nuclei

International Nuclear Information System (INIS)

Nishinaka, Ichiro

2009-01-01

Fragment mass yields and the average neutron multiplicity in the proton-induced fission of 232 Th and 238 U were measured by a double time-of-flight method. The most probable charges of secondary fragments were evaluated from the fragment mass yields measured by the double time-of-flight method and the fractional cumulative and independent yields reported in literature. The nuclear-charge polarization of primary fragments at scission was obtained by correcting the most probable charge of secondary fragments for neutron evaporation. The results show that the nuclear-charge polarization at scission is associated with the liquid-drop properties of nuclei and the proton shell effect with Z = 50 of heavy fragments and that it is practically insensitive to mass and excitation energy of the fissioning nucleus in the region of light-actinide nuclei. (author)

TRANSVERSELY POLARIZED Λ PRODUCTION

International Nuclear Information System (INIS)

BORER, D.

2000-01-01

Transversely polarized Λ production in hard scattering processes is discussed in terms of a leading twist T-odd fragmentation function which describes the fragmentation of an unpolarized quark into a transversely polarized Λ. We focus on the properties of this function and its relevance for the RHIC and HERMES experiments

Fragmentation of polarized 23Na on 208Pb and the random-walk model

International Nuclear Information System (INIS)

Clarke, N.M.; Karban, O.; Blyth, C.O.; Choi, H.D.; Hall, S.J.; Roman, S.; Tungate, G.; Cole, A.J.; Davis, N.J.; Shotter, A.C.; Connell, K.A.

1993-01-01

Inclusive measurements are presented for the differential cross sections and tensor analyzing powers ( TT 20 and T 20 ) of ions produced by the fragmentation of a beam of polarized 23 Na incident on a 208 Pb target at an energy of 195.5 MeV (8.5 MeV/nucleon). The data are discussed in terms of a simple ''shape-effect'' model, and compared to the predictions of the nuclear random-walk model which has been extended to the calculation of aligned, deformed projectiles. This model reproduces the principal features of the differential cross sections and the trends as a function of mass loss, but gives poorer agreement for the analyzing powers

The effective fragment molecular orbital method for fragments connected by covalent bonds.

Directory of Open Access Journals (Sweden)

Casper Steinmann

Full Text Available We extend the effective fragment molecular orbital method (EFMO into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 Å for RHF and MP2, respectively.

Energy dependence of the asymmetry-violated space parity of fragment emission from the 239PU fission by slow polarized neutrons

International Nuclear Information System (INIS)

Val'skij, G.V.; Zvezdkina, T.K.; Nikolaev, D.V.; Petrova, V.I.; Petrov, G.A.; Petukhov, A.K.; Pleva, Yu.S.; Tyukavin, V.A.

1982-01-01

Asymmetry violating parity in the fragment emission from fission of 239 Pu induced by polarized neutrons at six energy points in the interval 0.01 <= E <0.3 eV was measured. The results providing with an evidence in favour of the hypothesis that the asymmetry is independent on energy are discussed in view of the existing theoretical picture

The dual role of fragments in fragment-assembly methods for de novo protein structure prediction

Science.gov (United States)

Handl, Julia; Knowles, Joshua; Vernon, Robert; Baker, David; Lovell, Simon C.

2013-01-01

In fragment-assembly techniques for protein structure prediction, models of protein structure are assembled from fragments of known protein structures. This process is typically guided by a knowledge-based energy function and uses a heuristic optimization method. The fragments play two important roles in this process: they define the set of structural parameters available, and they also assume the role of the main variation operators that are used by the optimiser. Previous analysis has typically focused on the first of these roles. In particular, the relationship between local amino acid sequence and local protein structure has been studied by a range of authors. The correlation between the two has been shown to vary with the window length considered, and the results of these analyses have informed directly the choice of fragment length in state-of-the-art prediction techniques. Here, we focus on the second role of fragments and aim to determine the effect of fragment length from an optimization perspective. We use theoretical analyses to reveal how the size and structure of the search space changes as a function of insertion length. Furthermore, empirical analyses are used to explore additional ways in which the size of the fragment insertion influences the search both in a simulation model and for the fragment-assembly technique, Rosetta. PMID:22095594

High molecular weight non-polar hydrocarbons as pure model substances and in motor oil samples can be ionized without fragmentation by atmospheric pressure chemical ionization mass spectrometry.

Science.gov (United States)

Hourani, Nadim; Kuhnert, Nikolai

2012-10-15

High molecular weight non-polar hydrocarbons are still difficult to detect by mass spectrometry. Although several studies have targeted this problem, lack of good self-ionization has limited the ability of mass spectrometry to examine these hydrocarbons. Failure to control ion generation in the atmospheric pressure chemical ionization (APCI) source hampers the detection of intact stable gas-phase ions of non-polar hydrocarbon in mass spectrometry. Seventeen non-volatile non-polar hydrocarbons, reported to be difficult to ionize, were examined by an optimized APCI methodology using nitrogen as the reagent gas. All these analytes were successfully ionized as abundant and intact stable [M-H](+) ions without the use of any derivatization or adduct chemistry and without significant fragmentation. Application of the method to real-life hydrocarbon mixtures like light shredder waste and car motor oil was demonstrated. Despite numerous reports to the contrary, it is possible to ionize high molecular weight non-polar hydrocarbons by APCI, omitting the use of additives. This finding represents a significant step towards extending the applicability of mass spectrometry to non-polar hydrocarbon analyses in crude oil, petrochemical products, waste or food. Copyright © 2012 John Wiley & Sons, Ltd.

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

Science.gov (United States)

Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

2014-09-16

Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine

Global positioning method based on polarized light compass system

Science.gov (United States)

Liu, Jun; Yang, Jiangtao; Wang, Yubo; Tang, Jun; Shen, Chong

2018-05-01

This paper presents a global positioning method based on a polarized light compass system. A main limitation of polarization positioning is the environment such as weak and locally destroyed polarization environments, and the solution to the positioning problem is given in this paper which is polarization image de-noising and segmentation. Therefore, the pulse coupled neural network is employed for enhancing positioning performance. The prominent advantages of the present positioning technique are as follows: (i) compared to the existing position method based on polarized light, better sun tracking accuracy can be achieved and (ii) the robustness and accuracy of positioning under weak and locally destroyed polarization environments, such as cloudy or building shielding, are improved significantly. Finally, some field experiments are given to demonstrate the effectiveness and applicability of the proposed global positioning technique. The experiments have shown that our proposed method outperforms the conventional polarization positioning method, the real time longitude and latitude with accuracy up to 0.0461° and 0.0911°, respectively.

Pion content of the nucleon in polarized semi-inclusive DIS

Energy Technology Data Exchange (ETDEWEB)

Melnitchouk, W. [Univ. of Regensburg (Germany); Thomas, A.W. [Univ. of Adelaide (Australia)

1994-04-01

An explicit pionic component of the nucleon may be identified by measuring polarized {Delta}{sup ++} fragments produced in deep-inelastic scattering (DIS) off polarized protons. The pion-exchange model predicts highly correlated polarizations of the {Delta}{sup ++} and target proton, in marked contrast with the competing diquark fragmentation process.

Heavy-quark fragmentation functions in the effective theory of heavy quarks

International Nuclear Information System (INIS)

Martynenko, A.P.; Saleev, V.A.

1996-01-01

The effective theory of heavy quarks is used to study b-bar-antiquark fragmentation in polarized Bc* mesons and b-quark fragmentation into P-wave (c-barb) states. The functions of heavy-quark fragmentation into longitudinally and transversely polarized S-wave (b-barc) states and into P-wave mesons containing b and c quarks are calculated. First-order corrections in 1/mb are taken into account exactly in these calculations. The results are shown to be consistent with the corresponding QCD calculations

Polarization Nonlinear Optics of Quadratically Nonlinear Azopolymers

International Nuclear Information System (INIS)

Konorov, S.O.; Akimov, D.A.; Ivanov, A.A.; Petrov, A.N.; Alfimov, M.V.; Yakimanskii, A.V.; Smirnov, N.N.; Ivanova, V.N.; Kudryavtsev, V.V.; Podshivalov, A.A.; Sokolova, I.M.; Zheltikov, A.M.

2005-01-01

The polarization properties of second harmonic and sum-frequency signals generated by femtosecond laser pulses in films of polymers containing covalent groups of an azobenzothiazole chromophore polarized by an external electric field are investigated. It is shown that the methods of polarization nonlinear optics make it possible to determine the structure of oriented molecular dipoles and reveal important properties of the motion of collectivized πelectrons in organic molecules with strong optical nonlinearities. The polarization measurements show that the tensor of quadratic nonlinear optical susceptibility of chromophore fragments oriented by an external field in macromolecules of the noted azopolymers has a degenerate form. This is indicative of a predominantly one-dimensional character of motion of collectivized π electrons along an extended group of atoms in such molecules

ALIS-FLP: Amplified ligation selected fragment-length polymorphism method for microbial genotyping

DEFF Research Database (Denmark)

Brillowska-Dabrowska, A.; Wianecka, M.; Dabrowski, Slawomir

2008-01-01

A DNA fingerprinting method known as ALIS-FLP (amplified ligation selected fragment-length polymorphism) has been developed for selective and specific amplification of restriction fragments from TspRI restriction endonuclease digested genomic DNA. The method is similar to AFLP, but differs...

Evaluation of direct analysis in real time for the determination of highly polar pesticides in lettuce and celery using modified Quick Polar Pesticides Extraction method.

Science.gov (United States)

Lara, Francisco J; Chan, Danny; Dickinson, Michael; Lloyd, Antony S; Adams, Stuart J

2017-05-05

Direct analysis in real time (DART) was evaluated for the determination of a number of highly polar pesticides using the Quick Polar Pesticides Extraction (QuPPe) method. DART was hyphenated to high resolution mass spectrometry (HRMS) in order to get the required selectivity that allows the determination of these compounds in complex samples such as lettuce and celery. Experimental parameters such as desorption temperature, scanning speed, and distances between the DART ion source and MS inlet were optimized. Two different mass analyzers (Orbitrap and QTOF) and two accessories for sample introduction (Dip-it ® tips and QuickStrip™ sample cards) were evaluated. An extra clean-up step using primary-secondary amine (PSA) was included in the QuPPe method to improve sensitivity. The main limitation found was in-source fragmentation, nevertheless QuPPe-DART-HRMS proved to be a fast and reliable tool with quantitative capabilities for at least seven compounds: amitrole, cyromazine, propamocarb, melamine, diethanolamine, triethanolamine and 1,2,4-triazole. The limits of detection ranged from 20 to 60μg/kg. Recoveries for fortified samples ranged from 71 to 115%, with relative standard deviations <18%. Copyright © 2017 Elsevier B.V. All rights reserved.

Heavy quark fragmentation functions in the heavy quark effective theory

International Nuclear Information System (INIS)

Martynenko, A.P.; Saleev, V.A.

1996-01-01

The fragmentation of b-bar-antiquark into polarized B c * -mesons and b-quark into P-wave (c-bar b) states in the Heavy Quark Effective Theory. The heavy quark fragmentation functions in longitudinally and transversely polarized S-wave b-bar c-states and P-wave mesons containing b-, c-quarks also, with the exact account of corrections of first order in 1/m b . 20 refs., 2 figs

Hot-stage microscopy for determination of API fragmentation: comparison with other methods.

Science.gov (United States)

Šimek, Michal; Grünwaldová, Veronika; Kratochvíl, Bohumil

2016-08-01

Although the fragmentation of the active pharmaceutical ingredient (API) is a phenomenon that is mentioned in many literature sources, no well-suited analytical tools for its investigation are currently known. We used the hot-stage microscopy method, already presented in our previous work, and studied the real fragmentation of the tadalafil particles in model tablets which were prepared under different compaction pressures. The morphology, spectral imaging and evaluation of plastic and elastic energies were also analyzed to support the hot-stage method. The prepared blend of tadalafil and excipients was compacted under a several forces from 5 to 35 kN to reveal the trend of fragmentation. The exact fragmentation of tadalafil with increased compaction pressure was revealed by the hot-stage microscopic method and it was in good agreement with plastic and elastic energies. Conversely, spectral imaging, which is being used for this analysis, was considered to be inaccurate methodology as mainly agglomerates, not individual particles, were measured. The availability of the hot-stage microscopic method equips pharmaceutical scientists with an in vitro assessment technique that will more reliably determine the fragmentation of the API in finished tablets and the behavior of the particles when compacted.

POLARIZATION REMOTE SENSING PHYSICAL MECHANISM, KEY METHODS AND APPLICATION

Directory of Open Access Journals (Sweden)

B. Yang

2017-09-01

Full Text Available China's long-term planning major projects "high-resolution earth observation system" has been invested nearly 100 billion and the satellites will reach 100 to 2020. As to 2/3 of China's area covered by mountains，it has a higher demand for remote sensing. In addition to light intensity, frequency, phase, polarization is also the main physical characteristics of remote sensing electromagnetic waves. Polarization is an important component of the reflected information from the surface and the atmospheric information, and the polarization effect of the ground object reflection is the basis of the observation of polarization remote sensing. Therefore, the effect of eliminating the polarization effect is very important for remote sensing applications. The main innovations of this paper is as follows: (1 Remote sensing observation method. It is theoretically deduced and verified that the polarization can weaken the light in the strong light region, and then provide the polarization effective information. In turn, the polarization in the low light region can strengthen the weak light, the same can be obtained polarization effective information. (2 Polarization effect of vegetation. By analyzing the structure characteristics of vegetation, polarization information is obtained, then the vegetation structure information directly affects the absorption of biochemical components of leaves. (3 Atmospheric polarization neutral point observation method. It is proved to be effective to achieve the ground-gas separation, which can achieve the effect of eliminating the atmospheric polarization effect and enhancing the polarization effect of the object.

One directional polarized neutron reflectometry with optimized reference layer method

International Nuclear Information System (INIS)

Masoudi, S. Farhad; Jahromi, Saeed S.

2012-01-01

In the past decade, several neutron reflectometry methods for determining the modulus and phase of the complex reflection coefficient of an unknown multilayer thin film have been worked out among which the method of variation of surroundings and reference layers are of highest interest. These methods were later modified for measurement of the polarization of the reflected beam instead of the measurement of the intensities. In their new architecture, these methods not only suffered from the necessity of change of experimental setup but also another difficulty was added to their experimental implementations. This deficiency was related to the limitations of the technology of the neutron reflectometers that could only measure the polarization of the reflected neutrons in the same direction as the polarization of the incident beam. As the instruments are limited, the theory has to be optimized so that the experiment could be performed. In a recent work, we developed the method of variation of surroundings for one directional polarization analysis. In this new work, the method of reference layer with polarization analysis has been optimized to determine the phase and modulus of the unknown film with measurement of the polarization of the reflected neutrons in the same direction as the polarization of the incident beam.

Research on Splicing Method of Digital Relic Fragment Model

Science.gov (United States)

Yan, X.; Hu, Y.; Hou, M.

2018-04-01

In the course of archaeological excavation, a large number of pieces of cultural relics were unearthed, and the restoration of these fragments was done manually by traditional arts and crafts experts. In this process, cultural relics experts often try to splice the existing cultural relics, and then use adhesive to stick together the fragments of correct location, which will cause irreversible secondary damage to cultural relics. In order to minimize such damage, the surveyors combine 3D laser scanning with computer technology, and use the method of establishing digital cultural relics fragments model to make virtual splicing of cultural relics. The 3D software on the common market can basically achieve the model translation and rotation, using this two functions can be achieved manually splicing between models, mosaic records after the completion of the specific location of each piece of fragments, so as to effectively reduce the damage to the relics had tried splicing process.

Fragmentation of deuterons on nucleons in the infinite momentum frame

International Nuclear Information System (INIS)

Dolidze, M.G.; Lykasov, G.I.

1989-01-01

A method for the analysis of interactions between fast deuterons and nucleons is developed taking into account both the relativistic effects in the deuteron and the mechanism of their interaction. The inclusive proton spectra and the polarization characteristics are investigated on the example of the fragmentation type processes of deuterons on nucleons. A strong sensitivity of the deuteron polarization tensor component T 20 both to the reaction mechanisms and to the relativistic structure of the deuteron is shown. The probable existence of the 6q-state in the deuteron in those reactions is discussed. 24 refs.; 3 figs

A Bionic Polarization Navigation Sensor and Its Calibration Method.

Science.gov (United States)

Zhao, Huijie; Xu, Wujian

2016-08-03

The polarization patterns of skylight which arise due to the scattering of sunlight in the atmosphere can be used by many insects for deriving compass information. Inspired by insects' polarized light compass, scientists have developed a new kind of navigation method. One of the key techniques in this method is the polarimetric sensor which is used to acquire direction information from skylight. In this paper, a polarization navigation sensor is proposed which imitates the working principles of the polarization vision systems of insects. We introduce the optical design and mathematical model of the sensor. In addition, a calibration method based on variable substitution and non-linear curve fitting is proposed. The results obtained from the outdoor experiments provide support for the feasibility and precision of the sensor. The sensor's signal processing can be well described using our mathematical model. A relatively high degree of accuracy in polarization measurement can be obtained without any error compensation.

Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide.

Science.gov (United States)

Suárez, Ernesto; Díaz, Natalia; Suárez, Dimas

2009-06-09

Herein, we first review different methodologies that have been proposed for computing the quantum mechanical (QM) energy and other molecular properties of large systems through a linear combination of subsystem (fragment) energies, which can be computed using conventional QM packages. Particularly, we emphasize the similarities among the different methods that can be considered as variants of the multibody expansion technique. Nevertheless, on the basis of thermochemical arguments, we propose yet another variant of the fragment energy methods, which could be useful for, and readily applicable to, biomolecules using either QM or hybrid quantum mechanical/molecular mechanics methods. The proposed computational scheme is applied to investigate the stability of a triple-helical collagen model peptide. To better address the actual applicability of the fragment QM method and to properly compare with experimental data, we compute average energies by carrying out single-point fragment QM calculations on structures generated by a classical molecular dynamics simulation. The QM calculations are done using a density functional level of theory combined with an implicit solvent model. Other free-energy terms such as attractive dispersion interactions or thermal contributions are included using molecular mechanics. The importance of correcting both the intermolecular and intramolecular basis set superposition error (BSSE) in the QM calculations is also discussed in detail. On the basis of the favorable comparison of our fragment-based energies with experimental data and former theoretical results, we conclude that the fragment QM energy strategy could be an interesting addition to the multimethod toolbox for biomolecular simulations in order to investigate those situations (e.g., interactions with metal clusters) that are beyond the range of applicability of common molecular mechanics methods.

Versatile lipid profiling by liquid chromatography–high resolution mass spectrometry using all ion fragmentation and polarity switching. Preliminary application for serum samples phenotyping related to canine mammary cancer

International Nuclear Information System (INIS)

Gallart-Ayala, H.; Courant, F.; Severe, S.; Antignac, J.-P.; Morio, F.; Abadie, J.; Le Bizec, B.

2013-01-01

Graphical abstract: -- Highlights: •Lipidomics, high resolution mass spectrometry, polarity switching, serum, canine mammary cancer. -- Abstract: Lipids represent an extended class of substances characterized by such high variety and complexity that makes their unified analyses by liquid chromatography coupled to either high resolution or tandem mass spectrometry (LC–HRMS or LC–MS/MS) a real challenge. In the present study, a new versatile methodology associating ultra high performance liquid chromatography coupled to high resolution tandem mass spectrometry (UHPLC–HRMS/MS) have been developed for a comprehensive analysis of lipids. The use of polarity switching and “all ion fragmentation” (AIF) have been two action levels particularly exploited to finally permit the detection and identification of a multi-class and multi-analyte extended range of lipids in a single run. For identification purposes, both higher energy collision dissociation (HCD) and in-source CID (collision induced dissociation) fragmentation were evaluated in order to obtain information about the precursor and product ions in the same spectra. This approach provides both class-specific and lipid-specific fragments, enhancing lipid identification. Finally, the developed method was applied for differential phenotyping of serum samples collected from pet dogs developing spontaneous malignant mammary tumors and health controls. A biological signature associated with the presence of cancer was then successfully revealed from this lipidome analysis, which required to be further investigated and confirmed at larger scale

Versatile lipid profiling by liquid chromatography–high resolution mass spectrometry using all ion fragmentation and polarity switching. Preliminary application for serum samples phenotyping related to canine mammary cancer

Energy Technology Data Exchange (ETDEWEB)

Gallart-Ayala, H., E-mail: laberca@oniris-nantes.fr [LUNAM, Ecole Nationale Vétérinaire, Agroalimentaire et de l’Alimentation Nantes Atlantique (Oniris), USC 1329 INRA Laboratoire d’Etude des résidus et Contaminants dans les Aliments (LABERCA), Site de la Chantrerie – CS50707, 44307 Nantes cedex 3 (France); Courant, F.; Severe, S.; Antignac, J.-P. [LUNAM, Ecole Nationale Vétérinaire, Agroalimentaire et de l’Alimentation Nantes Atlantique (Oniris), USC 1329 INRA Laboratoire d’Etude des résidus et Contaminants dans les Aliments (LABERCA), Site de la Chantrerie – CS50707, 44307 Nantes cedex 3 (France); Morio, F.; Abadie, J. [LUNAM, Ecole Nationale Vétérinaire, Agroalimentaire et de l’Alimentation Nantes Atlantique (Oniris), Cancers Animaux, Modèles pour la Recherche en Oncologie Comparée (AMaROC), Site de la Chantrerie–CS50707, 44307 Nantes cedex 3 (France); Le Bizec, B. [LUNAM, Ecole Nationale Vétérinaire, Agroalimentaire et de l’Alimentation Nantes Atlantique (Oniris), USC 1329 INRA Laboratoire d’Etude des résidus et Contaminants dans les Aliments (LABERCA), Site de la Chantrerie – CS50707, 44307 Nantes cedex 3 (France)

2013-09-24

Graphical abstract: -- Highlights: •Lipidomics, high resolution mass spectrometry, polarity switching, serum, canine mammary cancer. -- Abstract: Lipids represent an extended class of substances characterized by such high variety and complexity that makes their unified analyses by liquid chromatography coupled to either high resolution or tandem mass spectrometry (LC–HRMS or LC–MS/MS) a real challenge. In the present study, a new versatile methodology associating ultra high performance liquid chromatography coupled to high resolution tandem mass spectrometry (UHPLC–HRMS/MS) have been developed for a comprehensive analysis of lipids. The use of polarity switching and “all ion fragmentation” (AIF) have been two action levels particularly exploited to finally permit the detection and identification of a multi-class and multi-analyte extended range of lipids in a single run. For identification purposes, both higher energy collision dissociation (HCD) and in-source CID (collision induced dissociation) fragmentation were evaluated in order to obtain information about the precursor and product ions in the same spectra. This approach provides both class-specific and lipid-specific fragments, enhancing lipid identification. Finally, the developed method was applied for differential phenotyping of serum samples collected from pet dogs developing spontaneous malignant mammary tumors and health controls. A biological signature associated with the presence of cancer was then successfully revealed from this lipidome analysis, which required to be further investigated and confirmed at larger scale.

A method for the accurate determination of the polarization of a neutron beam using a polarized 3He spin filter

International Nuclear Information System (INIS)

Greene, G.L.; Thompson, A.K.; Dewey, M.S.

1995-01-01

A new method for the accurate determination of the degree of polarization of a neutron beam which has been polarized by transmission through a spin polarized 3 He cell is given. The method does not require the use of an analyzer or spin flipper nor does it require an accurate independent determination of the 3 He polarization. The method provides a continuous on-line determination of the neutron polarization. The method may be of use in the accurate determination of correlation coefficients in neutron beta decay which provide a test of the standard model for the electroweak interaction. The method may also provide an accurate procedure for the calibration of polarized 3 He targets used in medium and high energy scattering experiments. ((orig.))

Physics of projectile fragments

International Nuclear Information System (INIS)

Minamisono, Tadanori

1982-01-01

This is a study report on the polarization phenomena of the projectile fragments produced by heavy ion reactions, and the beta decay of fragments. The experimental project by using heavy ions with the energy from 50 MeV/amu to 250 MeV/amu was designed. Construction of an angle-dispersion spectrograph for projectile fragments was proposed. This is a two-stage spectrograph. The first stage is a QQDQQ type separator, and the second stage is QDQD type. Estimation shows that Co-66 may be separated from the nuclei with mass of 65 and 67. The orientation of fragments can be measured by detecting beta-ray. The apparatus consists of a uniform field magnet, an energy absorber, a stopper, a RF coil and a beta-ray hodoscope. This system can be used for not only this purpose but also for the measurement of hyperfine structure. (Kato, T.)

Fragmentation of DNA affects the accuracy of the DNA quantitation by the commonly used methods

Directory of Open Access Journals (Sweden)

Sedlackova Tatiana

2013-02-01

Full Text Available Abstract Background Specific applications and modern technologies, like non-invasive prenatal testing, non-invasive cancer diagnostic and next generation sequencing, are currently in the focus of researchers worldwide. These have common characteristics in use of highly fragmented DNA molecules for analysis. Hence, for the performance of molecular methods, DNA concentration is a crucial parameter; we compared the influence of different levels of DNA fragmentation on the accuracy of DNA concentration measurements. Results In our comparison, the performance of the currently most commonly used methods for DNA concentration measurement (spectrophotometric, fluorometric and qPCR based were tested on artificially fragmented DNA samples. In our comparison, unfragmented and three specifically fragmented DNA samples were used. According to our results, the level of fragmentation did not influence the accuracy of spectrophotometric measurements of DNA concentration, while other methods, fluorometric as well as qPCR-based, were significantly influenced and a decrease in measured concentration was observed with more intensive DNA fragmentation. Conclusions Our study has confirmed that the level of fragmentation of DNA has significant impact on accuracy of DNA concentration measurement with two of three mostly used methods (PicoGreen and qPCR. Only spectrophotometric measurement was not influenced by the level of fragmentation, but sensitivity of this method was lowest among the three tested. Therefore if it is possible the DNA quantification should be performed with use of equally fragmented control DNA.

Native Frames: Disentangling Sequential from Concerted Three-Body Fragmentation

Science.gov (United States)

Rajput, Jyoti; Severt, T.; Berry, Ben; Jochim, Bethany; Feizollah, Peyman; Kaderiya, Balram; Zohrabi, M.; Ablikim, U.; Ziaee, Farzaneh; Raju P., Kanaka; Rolles, D.; Rudenko, A.; Carnes, K. D.; Esry, B. D.; Ben-Itzhak, I.

2018-03-01

A key question concerning the three-body fragmentation of polyatomic molecules is the distinction of sequential and concerted mechanisms, i.e., the stepwise or simultaneous cleavage of bonds. Using laser-driven fragmentation of OCS into O++C++S+ and employing coincidence momentum imaging, we demonstrate a novel method that enables the clear separation of sequential and concerted breakup. The separation is accomplished by analyzing the three-body fragmentation in the native frame associated with each step and taking advantage of the rotation of the intermediate molecular fragment, CO2 + or CS2 + , before its unimolecular dissociation. This native-frame method works for any projectile (electrons, ions, or photons), provides details on each step of the sequential breakup, and enables the retrieval of the relevant spectra for sequential and concerted breakup separately. Specifically, this allows the determination of the branching ratio of all these processes in OCS3 + breakup. Moreover, we find that the first step of sequential breakup is tightly aligned along the laser polarization and identify the likely electronic states of the intermediate dication that undergo unimolecular dissociation in the second step. Finally, the separated concerted breakup spectra show clearly that the central carbon atom is preferentially ejected perpendicular to the laser field.

Evaluation of Extraction Protocols for Simultaneous Polar and Non-Polar Yeast Metabolite Analysis Using Multivariate Projection Methods

Directory of Open Access Journals (Sweden)

Nicolas P. Tambellini

2013-07-01

Full Text Available Metabolomic and lipidomic approaches aim to measure metabolites or lipids in the cell. Metabolite extraction is a key step in obtaining useful and reliable data for successful metabolite studies. Significant efforts have been made to identify the optimal extraction protocol for various platforms and biological systems, for both polar and non-polar metabolites. Here we report an approach utilizing chemoinformatics for systematic comparison of protocols to extract both from a single sample of the model yeast organism Saccharomyces cerevisiae. Three chloroform/methanol/water partitioning based extraction protocols found in literature were evaluated for their effectiveness at reproducibly extracting both polar and non-polar metabolites. Fatty acid methyl esters and methoxyamine/trimethylsilyl derivatized aqueous compounds were analyzed by gas chromatography mass spectrometry to evaluate non-polar or polar metabolite analysis. The comparative breadth and amount of recovered metabolites was evaluated using multivariate projection methods. This approach identified an optimal protocol consisting of 64 identified polar metabolites from 105 ion hits and 12 fatty acids recovered, and will potentially attenuate the error and variation associated with combining metabolite profiles from different samples for untargeted analysis with both polar and non-polar analytes. It also confirmed the value of using multivariate projection methods to compare established extraction protocols.

Dual-polarized feed antenna apparatus and method of use

Science.gov (United States)

Sarehraz, Mohammed (Inventor); Buckle, Kenneth A. (Inventor); Stefanakos, Elias (Inventor); Weller, Thomas (Inventor); Goswami, D. Yogi (Inventor)

2009-01-01

An antenna apparatus and method for the interception of randomly polarized electromagnetic waves utilizing a dual polarized antenna which is excited through a cross-slot aperture using two well-isolated orthogonal feeds.

A novel polarization demodulation method using polarization beam splitter (PBS) for dynamic pressure sensor

Science.gov (United States)

Su, Yang; Zhou, Hua; Wang, Yiming; Shen, Huiping

2018-03-01

In this paper we propose a new design to demodulate polarization properties induced by pressure using a PBS (polarization beam splitter), which is different with traditional polarimeter based on the 4-detector polarization measurement approach. The theoretical model is established by Muller matrix method. Experimental results confirm the validity of our analysis. Proportional relationships and linear fit are found between output signal and applied pressure. A maximum sensitivity of 0.092182 mv/mv is experimentally achieved and the frequency response exhibits a <0.14 dB variation across the measurement bandwidth. The sensitivity dependence on incident SOP (state of polarization) is investigated. The simple and all-fiber configuration, low-cost and high speed potential make it promising for fiber-based dynamic pressure sensing.

A novel x-ray circularly polarized ranging method

International Nuclear Information System (INIS)

Song Shi-Bin; Xu Lu-Ping; Zhang Hua; Shen Yang-He; Gao Na

2015-01-01

Range measurement has found multiple applications in deep space missions. With more and further deep space exploration activities happening now and in the future, the requirement for range measurement has risen. In view of the future ranging requirement, a novel x-ray polarized ranging method based on the circular polarization modulation is proposed, termed as x-ray circularly polarized ranging (XCPolR). XCPolR utilizes the circular polarization modulation to process x-ray signals and the ranging information is conveyed by the circular polarization states. As the circular polarization states present good stability in space propagation and x-ray detectors have light weight and low power consumption, XCPolR shows great potential in the long-distance range measurement and provides an option for future deep space ranging. In this paper, we present a detailed illustration of XCPolR. Firstly, the structure of the polarized ranging system is described and the signal models in the ranging process are established mathematically. Then, the main factors that affect the ranging accuracy, including the Doppler effect, the differential demodulation, and the correlation error, are analyzed theoretically. Finally, numerical simulation is carried out to evaluate the performance of XCPolR. (paper)

Chiral retrieval method based on right circularly polarized and left circularly polarized waves

International Nuclear Information System (INIS)

Martín, Ernesto; Muñoz, Juan; Margineda, José; Molina-Cuberos, Gregorio J; García-Collado, Ángel J

2014-01-01

The free-wave characterization of metamaterials is usually carried out by illuminating a sample with a linearly polarized plane electromagnetic wave. At points before and after the sample, sensors are introduced to measure the transverse components of the field, in order to compute the reflection and transmission coefficients related with the co- and cross-polar field components. Based on this information, retrieval algorithms allow parameters like rotation angle, effective chirality and refraction index to be calculated. Here we propose to use the transmission signals under illumination with plane circularly polarized waves, without sensing the reflection signal, to calculate the chirality parameter and the rotation angle due to the electromagnetic activity of the material. This new method, which allows a simpler characterization of a chiral slab, is applied to the study of metamaterials composed of both periodic and random distributions of metallic structures with chiral symmetry. The experimental results are contrasted with simulations and alternative measurements obtained using linearly polarized waves. (paper)

Fragment-based {sup 13}C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

Energy Technology Data Exchange (ETDEWEB)

Hartman, Joshua D.; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu [Department of Chemistry, University of California, Riverside, California 92521 (United States); Monaco, Stephen; Schatschneider, Bohdan [The Pennsylvania State University, The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456 (United States)

2015-09-14

We assess the quality of fragment-based ab initio isotropic {sup 13}C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic {sup 13}C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

PEPSI: a Monte Carlo generator for polarized leptoproduction

International Nuclear Information System (INIS)

Mankiewicz, L.

1992-01-01

We describe PEPSI (Polarized Electron Proton Scattering Interactions) a Monte Carlo program for the polarized deep inelastic leptoproduction mediated by electromagnetic interaction. The code is a modification of the LEPTO 4.3 Lund Monte Carlo for unpolarized scattering and requires the standard polarization-independent JETSET routines to perform fragmentation into final hadrons. (orig.)

Monte Carlo method for polarized radiative transfer in gradient-index media

International Nuclear Information System (INIS)

Zhao, J.M.; Tan, J.Y.; Liu, L.H.

2015-01-01

Light transfer in gradient-index media generally follows curved ray trajectories, which will cause light beam to converge or diverge during transfer and induce the rotation of polarization ellipse even when the medium is transparent. Furthermore, the combined process of scattering and transfer along curved ray path makes the problem more complex. In this paper, a Monte Carlo method is presented to simulate polarized radiative transfer in gradient-index media that only support planar ray trajectories. The ray equation is solved to the second order to address the effect induced by curved ray trajectories. Three types of test cases are presented to verify the performance of the method, which include transparent medium, Mie scattering medium with assumed gradient index distribution, and Rayleigh scattering with realistic atmosphere refractive index profile. It is demonstrated that the atmospheric refraction has significant effect for long distance polarized light transfer. - Highlights: • A Monte Carlo method for polarized radiative transfer in gradient index media. • Effect of curved ray paths on polarized radiative transfer is considered. • Importance of atmospheric refraction for polarized light transfer is demonstrated

Stochastic weighted particle methods for population balance equations with coagulation, fragmentation and spatial inhomogeneity

International Nuclear Information System (INIS)

Lee, Kok Foong; Patterson, Robert I.A.; Wagner, Wolfgang; Kraft, Markus

2015-01-01

Graphical abstract: -- Highlights: •Problems concerning multi-compartment population balance equations are studied. •A class of fragmentation weight transfer functions is presented. •Three stochastic weighted algorithms are compared against the direct simulation algorithm. •The numerical errors of the stochastic solutions are assessed as a function of fragmentation rate. •The algorithms are applied to a multi-dimensional granulation model. -- Abstract: This paper introduces stochastic weighted particle algorithms for the solution of multi-compartment population balance equations. In particular, it presents a class of fragmentation weight transfer functions which are constructed such that the number of computational particles stays constant during fragmentation events. The weight transfer functions are constructed based on systems of weighted computational particles and each of it leads to a stochastic particle algorithm for the numerical treatment of population balance equations. Besides fragmentation, the algorithms also consider physical processes such as coagulation and the exchange of mass with the surroundings. The numerical properties of the algorithms are compared to the direct simulation algorithm and an existing method for the fragmentation of weighted particles. It is found that the new algorithms show better numerical performance over the two existing methods especially for systems with significant amount of large particles and high fragmentation rates.

Stochastic weighted particle methods for population balance equations with coagulation, fragmentation and spatial inhomogeneity

Energy Technology Data Exchange (ETDEWEB)

Lee, Kok Foong [Department of Chemical Engineering and Biotechnology, University of Cambridge, New Museums Site, Pembroke Street, Cambridge CB2 3RA (United Kingdom); Patterson, Robert I.A.; Wagner, Wolfgang [Weierstrass Institute for Applied Analysis and Stochastics, Mohrenstraße 39, 10117 Berlin (Germany); Kraft, Markus, E-mail: mk306@cam.ac.uk [Department of Chemical Engineering and Biotechnology, University of Cambridge, New Museums Site, Pembroke Street, Cambridge CB2 3RA (United Kingdom); School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore, 637459 (Singapore)

2015-12-15

Graphical abstract: -- Highlights: •Problems concerning multi-compartment population balance equations are studied. •A class of fragmentation weight transfer functions is presented. •Three stochastic weighted algorithms are compared against the direct simulation algorithm. •The numerical errors of the stochastic solutions are assessed as a function of fragmentation rate. •The algorithms are applied to a multi-dimensional granulation model. -- Abstract: This paper introduces stochastic weighted particle algorithms for the solution of multi-compartment population balance equations. In particular, it presents a class of fragmentation weight transfer functions which are constructed such that the number of computational particles stays constant during fragmentation events. The weight transfer functions are constructed based on systems of weighted computational particles and each of it leads to a stochastic particle algorithm for the numerical treatment of population balance equations. Besides fragmentation, the algorithms also consider physical processes such as coagulation and the exchange of mass with the surroundings. The numerical properties of the algorithms are compared to the direct simulation algorithm and an existing method for the fragmentation of weighted particles. It is found that the new algorithms show better numerical performance over the two existing methods especially for systems with significant amount of large particles and high fragmentation rates.

Versatile lipid profiling by liquid chromatography-high resolution mass spectrometry using all ion fragmentation and polarity switching. Preliminary application for serum samples phenotyping related to canine mammary cancer.

Science.gov (United States)

Gallart-Ayala, H; Courant, F; Severe, S; Antignac, J-P; Morio, F; Abadie, J; Le Bizec, B

2013-09-24

Lipids represent an extended class of substances characterized by such high variety and complexity that makes their unified analyses by liquid chromatography coupled to either high resolution or tandem mass spectrometry (LC-HRMS or LC-MS/MS) a real challenge. In the present study, a new versatile methodology associating ultra high performance liquid chromatography coupled to high resolution tandem mass spectrometry (UHPLC-HRMS/MS) have been developed for a comprehensive analysis of lipids. The use of polarity switching and "all ion fragmentation" (AIF) have been two action levels particularly exploited to finally permit the detection and identification of a multi-class and multi-analyte extended range of lipids in a single run. For identification purposes, both higher energy collision dissociation (HCD) and in-source CID (collision induced dissociation) fragmentation were evaluated in order to obtain information about the precursor and product ions in the same spectra. This approach provides both class-specific and lipid-specific fragments, enhancing lipid identification. Finally, the developed method was applied for differential phenotyping of serum samples collected from pet dogs developing spontaneous malignant mammary tumors and health controls. A biological signature associated with the presence of cancer was then successfully revealed from this lipidome analysis, which required to be further investigated and confirmed at larger scale. Copyright © 2013 Elsevier B.V. All rights reserved.

The use of many-body expansions and geometry optimizations in fragment-based methods.

Science.gov (United States)

Fedorov, Dmitri G; Asada, Naoya; Nakanishi, Isao; Kitaura, Kazuo

2014-09-16

Conspectus Chemists routinely work with complex molecular systems: solutions, biochemical molecules, and amorphous and composite materials provide some typical examples. The questions one often asks are what are the driving forces for a chemical phenomenon? How reasonable are our views of chemical systems in terms of subunits, such as functional groups and individual molecules? How can one quantify the difference in physicochemical properties of functional units found in a different chemical environment? Are various effects on functional units in molecular systems additive? Can they be represented by pairwise potentials? Are there effects that cannot be represented in a simple picture of pairwise interactions? How can we obtain quantitative values for these effects? Many of these questions can be formulated in the language of many-body effects. They quantify the properties of subunits (fragments), referred to as one-body properties, pairwise interactions (two-body properties), couplings of two-body interactions described by three-body properties, and so on. By introducing the notion of fragments in the framework of quantum chemistry, one obtains two immense benefits: (a) chemists can finally relate to quantum chemistry, which now speaks their language, by discussing chemically interesting subunits and their interactions and (b) calculations become much faster due to a reduced computational scaling. For instance, the somewhat academic sounding question of the importance of three-body effects in water clusters is actually another way of asking how two hydrogen bonds affect each other, when they involve three water molecules. One aspect of this is the many-body charge transfer (CT), because the charge transfers in the two hydrogen bonds are coupled to each other (not independent). In this work, we provide a generalized view on the use of many-body expansions in fragment-based methods, focusing on the general aspects of the property expansion and a contraction of a

PolarTREC: Successful Methods and Tools for Attaining Broad Educational Impacts with Interdisciplinary Polar Science

Science.gov (United States)

Timm, K. M.; Warburton, J.; Owens, R.; Warnick, W. K.

2008-12-01

PolarTREC--Teachers and Researchers Exploring and Collaborating, a program of the Arctic Research Consortium of the U.S. (ARCUS), is a National Science Foundation (NSF)-funded International Polar Year (IPY) project in which K-12 educators participate in hands-on field experiences in the polar regions, working closely with IPY scientists as a pathway to improving science education. Developing long-term teacher- researcher collaborations through PolarTREC ensures up-to-date climate change science content will permeate the K-12 education system long after the IPY. By infusing education with the cutting edge science from the polar regions, PolarTREC has already shown an increase in student and public knowledge of and interest in the polar regions and global climate change. Preliminary evaluations have shown that PolarTREC's program activities have many positive impacts on educators and their ability to teach science concepts and improve their teaching methods. Additionally, K-12 students polled in interest surveys showed significant changes regarding the importance of understanding the polar regions as a person in today's world. Researchers have been overwhelmingly satisfied with PolarTREC and cited several specific strengths, including the program's crucial link between the teachers' field research experiences and their classroom and the extensive training provided to teachers prior to their expedition. This presentation will focus on other successful components of the PolarTREC program and how researchers and organizations might use these tools to reach out to the public for long-term impacts. Best practices include strategies for working with educators and the development of an internet-based platform for teachers and researchers to interact with the public, combining several communication tools such as online journals and forums, real-time Internet seminars, lesson plans, activities, audio, and other educational resources that address a broad range of scientific

Iterative Methods for the Non-LTE Transfer of Polarized Radiation: Resonance Line Polarization in One-dimensional Atmospheres

Science.gov (United States)

Trujillo Bueno, Javier; Manso Sainz, Rafael

1999-05-01

This paper shows how to generalize to non-LTE polarization transfer some operator splitting methods that were originally developed for solving unpolarized transfer problems. These are the Jacobi-based accelerated Λ-iteration (ALI) method of Olson, Auer, & Buchler and the iterative schemes based on Gauss-Seidel and successive overrelaxation (SOR) iteration of Trujillo Bueno and Fabiani Bendicho. The theoretical framework chosen for the formulation of polarization transfer problems is the quantum electrodynamics (QED) theory of Landi Degl'Innocenti, which specifies the excitation state of the atoms in terms of the irreducible tensor components of the atomic density matrix. This first paper establishes the grounds of our numerical approach to non-LTE polarization transfer by concentrating on the standard case of scattering line polarization in a gas of two-level atoms, including the Hanle effect due to a weak microturbulent and isotropic magnetic field. We begin demonstrating that the well-known Λ-iteration method leads to the self-consistent solution of this type of problem if one initializes using the ``exact'' solution corresponding to the unpolarized case. We show then how the above-mentioned splitting methods can be easily derived from this simple Λ-iteration scheme. We show that our SOR method is 10 times faster than the Jacobi-based ALI method, while our implementation of the Gauss-Seidel method is 4 times faster. These iterative schemes lead to the self-consistent solution independently of the chosen initialization. The convergence rate of these iterative methods is very high; they do not require either the construction or the inversion of any matrix, and the computing time per iteration is similar to that of the Λ-iteration method.

A three-dimensional polarization domain retrieval method from electron diffraction data

International Nuclear Information System (INIS)

Pennington, Robert S.; Koch, Christoph T.

2015-01-01

We present an algorithm for retrieving three-dimensional domains of picometer-scale shifts in atomic positions from electron diffraction data, and apply it to simulations of ferroelectric polarization in BaTiO 3 . Our algorithm successfully and correctly retrieves polarization domains in which the Ti atom positions differ by less than 3 pm (0.4% of the unit cell diagonal distance) with 5 and 10 nm depth resolution along the beam direction, and we also retrieve unit cell strain, corresponding to tetragonal-to-cubic unit cell distortions, for 10 nm domains. Experimental applicability is also discussed. - Highlights: • We show a retrieval method for ferroelectric polarization from TEM diffraction data. • Simulated strain and polarization variations along the beam direction are retrieved. • This method can be used for 3D strain and polarization mapping without specimen tilt

Some Remarks on Methods of QCD Analysis of Polarized DIS Data

CERN Document Server

Leader, Elliot; Stamenov, Dimiter B

2009-01-01

The results on polarized parton densities (PDFs) obtained using different methods of QCD analysis of the present polarized DIS data are discussed. Their dependence on the method used in the analysis, accounting or not for the kinematic and dynamic 1/Q^2 corrections to spin structure function g_1, is demonstrated. It is pointed out that the precise data in the preasymptotic region require a more careful matching of the QCD predictions to the data in this region in order to determine the polarized PDFs correctly.

A new crystal structure fragment-based pharmacophore method for G protein-coupled receptors

DEFF Research Database (Denmark)

Fidom, Kimberley; Isberg, Vignir; Hauser, Alexander Sebastian

2015-01-01

and receptor residue pairs, from crystal structure complexes. We describe the procedure to collect a library with more than 250 fragments covering 29 residue positions within the generic transmembrane binding pocket. We describe how the library fragments are recombined and inferred to build pharmacophores...... for new targets. A validating retrospective virtual screening of histamine H1 and H3 receptor pharmacophores yielded area-under-the-curves of 0.88 and 0.82, respectively. The fragment-based method has the unique advantage that it can be applied to targets for which no (homologous) crystal structures...... or ligands are known. 47% of the class A G protein-coupled receptors can be targeted with at least four-element pharmacophores. The fragment libraries can also be used to grow known ligands or for rotamer refinement of homology models. Researchers can download the complete fragment library or a subset...

Analysis methods for Kevlar shield response to rotor fragments

Science.gov (United States)

Gerstle, J. H.

1977-01-01

Several empirical and analytical approaches to rotor burst shield sizing are compared and principal differences in metal and fabric dynamic behavior are discussed. The application of transient structural response computer programs to predict Kevlar containment limits is described. For preliminary shield sizing, present analytical methods are useful if insufficient test data for empirical modeling are available. To provide other information useful for engineering design, analytical methods require further developments in material characterization, failure criteria, loads definition, and post-impact fragment trajectory prediction.

Technique for Increasing the Selectivity of the Method of Laser Fragmentation/Laser-Induced Fluorescence

Science.gov (United States)

Bobrovnikov, S. M.; Gorlov, E. V.; Zharkov, V. I.

2018-05-01

A technique for increasing the selectivity of the method of detecting high-energy materials (HEMs) based on laser fragmentation of HEM molecules with subsequent laser excitation of fluorescence of the characteristic NO fragments from the first vibrational level of the ground state is suggested.

Experimental study on reactivity measurement in thermal reactor by polarity correlation method

International Nuclear Information System (INIS)

Yasuda, Hideshi

1977-11-01

Experimental study on the polarity correlation method for measuring the reactivity of a thermal reactor, especially the one possessing long prompt neutron lifetime such as graphite on heavy water moderated core, is reported. The techniques of reactor kinetics experiment are briefly reviewed, which are classified in two groups, one characterized by artificial disturbance to a reactor and the other by natural fluctuation inherent in a reactor. The fluctuation phenomena of neutron count rate are explained using F. de Hoffman's stochastic method, and correlation functions for the neutron count rate fluctuation are shown. The experimental results by polarity correlation method applied to the β/l measurements in both graphite-moderated SHE core and light water-moderated JMTRC and JRR-4 cores, and also to the measurement of SHE shut down reactivity margin are presented. The measured values were in good agreement with those by a pulsed neutron method in the reactivity range from critical to -12 dollars. The conditional polarity correlation experiments in SHE at -20 cent and -100 cent are demonstrated. The prompt neutron decay constants agreed with those obtained by the polarity correlation experiments. The results of experiments measuring large negative reactivity of -52 dollars of SHE by pulsed neutron, rod drop and source multiplication methods are given. Also it is concluded that the polarity and conditional polarity correlation methods are sufficiently applicable to noise analysis of a low power thermal reactor with long prompt neutron lifetime. (Nakai, Y.)

Ejectile polarization and nuclear orbitals

International Nuclear Information System (INIS)

Ohnishi, A.; Maruyama, T.; Horiuchi, H.

1992-01-01

Ejectile polarization phenomena are studied by the use of 'Quantum Molecular Dynamics plus external mean field' model. It is shown that the far-side contribution increases as the incident energy increases or the target charge decreases. The incident energy and the target dependence of ejectile polarization data is reproduced qualitatively. The near- and far-side contributions themselves are calculated to be almost monotone functions of ejectile momentum as is predicted in a simple projectile fragmentation scheme without the assumption that the linear and angular momentum transfers are negligible, and their statistical average results in various shapes in ejectile polarization

Polarization measurement for internal polarized gaseous targets

International Nuclear Information System (INIS)

Ye Zhenyu; Ye Yunxiu; Lv Haijiang; Mao Yajun

2004-01-01

The authors present an introduction to internal polarized gaseous targets, polarization method, polarization measurement method and procedure. To get the total nuclear polarization of hydrogen atoms (including the polarization of the recombined hydrogen molecules) in the target cell, authors have measured the parameters relating to atomic polarization and polarized hydrogen atoms and molecules. The total polarization of the target during our measurement is P T =0.853 ± 0.036. (authors)

PEPSI - a Monte Carlo generator for polarized leptoproduction

International Nuclear Information System (INIS)

Mankiewicz, L.

1992-01-01

We describe PEPSI (Polarized Electron Proton Scattering Interactions) a Monte Carlo program for polarized deep inelastic leptoproduction mediated by electromagnetic interaction, and explain how to use it. The code is a modification of the Lepto 4.3 Lund Monte Carlo for unpolarized scattering. The hard virtual gamma-parton scattering is generated according to the polarization-dependent QCD cross-section of the first order in α S . PEPSI requires the standard polarization-independent JETSET routines to simulate the fragmentation into final hadrons. (orig.)

Increasing the pump-up rate to polarize 3He gas using spin-exchange optical pumping method

International Nuclear Information System (INIS)

Lee, W.T.; Tong Xin; Rich, Dennis; Liu Yun; Fleenor, Michael; Ismaili, Akbar; Pierce, Joshua; Hagen, Mark; Dadras, Jonny; Robertson, J. Lee

2009-01-01

In recent years, polarized 3 He gas has increasingly been used as neutron polarizers and polarization analyzers. Two of the leading methods to polarize the 3 He gas are the spin-exchange optical pumping (SEOP) method and the meta-stable exchange optical pumping (MEOP) method. At present, the SEOP setup is comparatively compact due to the fact that it does not require the sophisticated compressor system used in the MEOP method. The temperature and the laser power available determine the speed, at which the SEOP method polarizes the 3 He gas. For the quantity of gas typically used in neutron scattering work, this speed is independent of the quantity of the gas required, whereas the polarizing time using the MEOP method is proportional to the quantity of gas required. Currently, using the SEOP method to polarize several bar-liters of 3 He to 70% polarization would require 20-40 h. This is an order of magnitude longer than the MEOP method for the same quantity of gas and polarization. It would therefore be advantageous to speed up the SEOP process. In this article, we analyze the requirements for temperature, laser power, and the type of alkali used in order to shorten the time required to polarize 3 He gas using the SEOP method.

Angular correlation between the heavy fragments and the light charged particles in tripartition of 236U and 252Cf

International Nuclear Information System (INIS)

Sowinski, M.

1975-05-01

The energy distributions and relative intensities of protons, deuterons, tritons and alpha-particles emitted along the fission axis during thermal neutron fission of 236 U are measured simultaneously with the energies of the two fission fragments. The mass distributions of the fragments, the total kinetic energy (TKE), the dependence of the mean TKE on the fragment mass, as well as the mean kinetic energy dependence of polar particles on the fragment mass and energy are deduced from these data. Although some experimental results agree remarkably well with the hypothesis that polar particles are evaporated in-flight from fission fragments, the general conclusion is that these particles are emitted according to some other mechanism

Immobilization of Fab' fragments onto substrate surfaces: A survey of methods and applications.

Science.gov (United States)

Crivianu-Gaita, Victor; Thompson, Michael

2015-08-15

Antibody immobilization onto surfaces has widespread applications in many different fields. It is desirable to bind antibodies such that their fragment-antigen-binding (Fab) units are oriented away from the surface in order to maximize analyte binding. The immobilization of only Fab' fragments yields benefits over the more traditional whole antibody immobilization technique. Bound Fab' fragments display higher surface densities, yielding a higher binding capacity for the analyte. The nucleophilic sulfide of the Fab' fragments allows for specific orientations to be achieved. For biosensors, this indicates a higher sensitivity and lower detection limit for a target analyte. The last thirty years have shown tremendous progress in the immobilization of Fab' fragments onto gold, Si-based, polysaccharide-based, plastic-based, magnetic, and inorganic surfaces. This review will show the current scope of Fab' immobilization techniques available and illustrate methods employed to minimize non-specific adsorption of undesirables. Furthermore, a variety of examples will be given to show the versatility of immobilized Fab' fragments in different applications and future directions of the field will be addressed, especially regarding biosensors. Copyright © 2015 Elsevier B.V. All rights reserved.

On some methods to produce high-energy polarized electron beams by means of proton synchrotrons

International Nuclear Information System (INIS)

Bessonov, E.G.; Vazdik, Ya.A.

1980-01-01

Some methods of production of high-energy polarized electron beams by means of proton synchrotrons are considered. These methods are based on transfer by protons of a part of their energy to the polarized electrons of a thin target placed inside the working volume of the synchrotron. It is suggested to use as a polarized electron target a magnetized crystalline iron in which proton channeling is realized, polarized atomic beams and the polarized plasma. It is shown that by this method one can produce polarized electron beams with energy approximately 100 GeV, energy spread +- 5 % and intensity approximately 10 7 electron/c, polarization approximately 30% and with intensity approximately 10 4 -10 5 electron/c, polarization approximately 100% [ru

Proposed method to produce a highly polarized e+ beam for future linear colliders

International Nuclear Information System (INIS)

Okugi, Toshiyuki; Chiba, Masami; Kurihara, Yoshimasa

1996-01-01

We propose a method to produce a spin-polarized e + beam using e + e - pair-creation by circularly polarized photons. Assuming Compton scattering of an unpolarized e - beam and circularly polarized laser light, scattered γ-rays at the high end of the energy spectrum are also circularly polarized. If those γ-rays are utilized to create e ± pairs on a thin target, the spin-polarization is preserved for e + 's at the high end of their energy spectrum. By using the injector linac of Accelerator Test Facility at KEK and a commercially available Nd:YAG pulse laser, we can expect about 10 5 polarized e + 's per second with a degree of polarization of 80% and a kinetic energy of 35-80 MeV. The apparatus for creation and measurement of polarized e + 's is being constructed. We present new idea for possible application of our method to future linear colliders by utilizing a high-power CO 2 laser. (author)

A method to calculate Stokes parameters and angle of polarization of skylight from polarized CIMEL sun/sky radiometers

International Nuclear Information System (INIS)

Li, L.; Li, Z.; Li, K.; Blarel, L.; Wendisch, M.

2014-01-01

The polarized CIMEL sun/sky radiometers have been routinely operated within the Sun/sky-radiometer Observation NETwork (SONET) in China and some sites of the AErosol RObotic NETwork (AERONET) around the world. However, the polarization measurements are not yet widely used due to in a certain degree the lack of Stokes parameters derived directly from these polarization measurements. Meanwhile, it have been shown that retrievals of several microphysical properties of aerosol particles can be significantly improved by using degree of linear polarization (DoLP) measurements of polarized CIMEL sun/sky radiometers (CE318-DP). The Stokes parameters Q and U, as well as angle of polarization (AoP) contain additional information about linear polarization and its orientation. A method to calculate Stokes parameters Q, U, and AoP from CE318-DP polarized skylight measurements is introduced in this study. A new polarized almucantar geometry based on CE318-DP is measured to illustrate abundant variation features of these parameters. The polarization parameters calculated in this study are consistent with previous results of DoLP and I, and also comparable to vector radiative transfer simulations. - Highlights: • The CE318-DP polarized measurements are not yet widely used except DoLP. • Compared with DoLP and I, difficulty in calculating Stokes Q and U is discussed. • A new polarized almucantar observation geometry based on CE318-DP is executed. • We derive Stokes Q, U, and AoP both in principal and almucantar plane geometries. • The results are comparable with previous DoLP and I, as well as model simulations

ψ(2S) and Υ(3S) hadroproduction in the parton Reggeization approach. Yield, polarization, and the role of fragmentation

International Nuclear Information System (INIS)

Kniehl, B.A.

2016-09-01

The hadroproduction of the radially excited heavy-quarkonium states ψ(2S) and Υ(3S) at high energies is studied in the parton Reggeization approach and the factorization formalism of nonrelativistic QCD at lowest order in the strong-coupling constant α_s and the relative heavy-quark velocity υ. A satisfactory description of the ψ(2S) transverse-momentum (p_T) distributions measured by ATLAS, CMS, and LHCb at center-of-mass energy √(S)=7 TeV is obtained using the color-octet long-distance matrix elements (LDMEs) extracted from CDF data at √(S)=1.96 TeV. The importance of the fragmentation mechanism and the scale evolution of the fragmentation functions in the upper p_T range, beyond 30 GeV, is demonstrated. The Υ(3S) p_T distributions measured by CDF at √(S)=1.8 TeV and by LHCb at √(S)=7 TeV and forward rapidities are well described using LDMEs fitted to ATLAS data at √(S)=7 TeV. Comparisons of polarization measurements by CDF and CMS at large p_T values with our predictions consolidate the familiar problem in the ψ(2S) case, but yield reasonable agreement in the Υ(3S) case.

PEPSI — a Monte Carlo generator for polarized leptoproduction

Science.gov (United States)

Mankiewicz, L.; Schäfer, A.; Veltri, M.

1992-09-01

We describe PEPSI (Polarized Electron Proton Scattering Interactions), a Monte Carlo program for polarized deep inelastic leptoproduction mediated by electromagnetic interaction, and explain how to use it. The code is a modification of the LEPTO 4.3 Lund Monte Carlo for unpolarized scattering. The hard virtual gamma-parton scattering is generated according to the polarization-dependent QCD cross-section of the first order in α S. PEPSI requires the standard polarization-independent JETSET routines to simulate the fragmentation into final hadrons.

$\\Lambda$ and $\\bar{\\Lambda}$ polarization at COMPASS

CERN Document Server

Kang, Donghee

2010-01-01

At the COMPASS experiment $\\Lambda$ and $\\bar{\\Lambda}$ particles are produced with high statistics in deep inelastic scattering (DIS) processes of 160 GeV/c polarized muons. Since both, beam and target, are polarized, various studies on the $\\Lambda$ polarization are possible. We present results on the longitudinal polarization transfer from muons to $\\Lambda$ hyperons produced by scattering off an unpolarized isoscalar target and preliminary results on the transverse $\\Lambda$ polarization with a transversely polarized proton target. The $\\Lambda$ and $\\bar{\\Lambda}$ polarization can be studied by measuring the acceptance corrected angular distribution of its decay products. The longitudinal spin transfers to $\\Lambda$ and $\\bar{\\Lambda}$ produced in the current fragmentation region exhibit different behaviours as a function of $x_{Bj}$ and $x_{F}$. The $x_{Bj}$ and $x_{F}$ dependences of $\\Lambda$ polarization are compatible with zero, while $\\bar{\\Lambda}$ polarization tends to increase with $x_{F}$. Info...

White blood cell fragments in platelet concentrates prepared by the platelet-rich plasma or buffy-coat methods

NARCIS (Netherlands)

Dijkstra-Tiekstra, M. J.; van der Schoot, C. E.; Pietersz, R. N. I.; Reesink, H. W.

2005-01-01

BACKGROUND AND OBJECTIVES: White blood cell (WBC) fragments in platelet concentrates (PCs) may induce allo-immunization in the recipient. MATERIALS AND METHODS: As the level of WBC fragments can differ between PCs produced using different methods, we compared PCs prepared by using the buffy-coat

THE METHODS OF PRODUCING AND ANALYZING POLARIZED NEUTRON BEAMS FOR HYSPEC AT THE SNS

International Nuclear Information System (INIS)

SHAPIRO, S.M.; PASSELL, L.; ZALIZNYAK, A.; GHOSH, V.J.; LEONHARDT, W.L.; HAGEN, M.E.

2005-01-01

The Hybrid Spectrometer (HYSPEC), under construction at the SNS on beam line 14B, is the only inelastic scattering instrument designed to enable polarization of the incident and the scattered neutron beams. A Heusler monochromator will replace the graphite crystal for producing polarized neutrons. In the scattered beam it is planned to use a collimator--multi-channel supermirror bender array to analyze the polarization of the scattered beam over the final energy range from 5-20 meV. Other methods of polarization analysis under consideration such as transmission filters using He 3 , Sm, and polarized protons are considered. Their performance is estimated and a comparison of the various methods of polarization is made

Establish an automated flow injection ESI-MS method for the screening of fragment based libraries: Application to Hsp90.

Science.gov (United States)

Riccardi Sirtori, Federico; Caronni, Dannica; Colombo, Maristella; Dalvit, Claudio; Paolucci, Mauro; Regazzoni, Luca; Visco, Carlo; Fogliatto, Gianpaolo

2015-08-30

ESI-MS is a well established technique for the study of biopolymers (nucleic acids, proteins) and their non covalent adducts, due to its capacity to detect ligand-target complexes in the gas phase and allows inference of ligand-target binding in solution. In this article we used this approach to investigate the interaction of ligands to the Heat Shock Protein 90 (Hsp90). This enzyme is a molecular chaperone involved in the folding and maturation of several proteins which has been subjected in the last years to intensive drug discovery efforts due to its key role in cancer. In particular, reference compounds, with a broad range of dissociation constants from 40pM to 100μM, were tested to assess the reliability of ESI-MS for the study of protein-ligand complexes. A good agreement was found between the values measured with a fluorescence polarization displacement assay and those determined by mass spectrometry. After this validation step we describe the setup of a medium throughput screening method, based on ESI-MS, suitable to explore interactions of therapeutic relevance biopolymers with chemical libraries. Our approach is based on an automated flow injection ESI-MS method (AFI-MS) and has been applied to screen the Nerviano Medical Sciences proprietary fragment library of about 2000 fragments against Hsp90. In order to discard false positive hits and to discriminate those of them interacting with the N-terminal ATP binding site, competition experiments were performed using a reference inhibitor. Gratifyingly, this group of hits matches with the ligands previously identified by NMR FAXS techniques and confirmed by X-ray co-crystallization experiments. These results support the use of AFI-MS for the screening of medium size libraries, including libraries of small molecules with low affinity typically used in fragment based drug discovery. AFI-MS is a valid alternative to other techniques with the additional opportunities to identify compounds interacting with

Hypothesis-driven and field-validated method to prioritize fragmentation mitigation efforts in road projects.

Science.gov (United States)

Vanthomme, Hadrien; Kolowski, Joseph; Nzamba, Brave S; Alonso, Alfonso

2015-10-01

The active field of connectivity conservation has provided numerous methods to identify wildlife corridors with the aim of reducing the ecological effect of fragmentation. Nevertheless, these methods often rely on untested hypotheses of animal movements, usually fail to generate fine-scale predictions of road crossing sites, and do not allow managers to prioritize crossing sites for implementing road fragmentation mitigation measures. We propose a new method that addresses these limitations. We illustrate this method with data from southwestern Gabon (central Africa). We used stratified random transect surveys conducted in two seasons to model the distribution of African forest elephant (Loxodonta cyclotis), forest buffalo (Syncerus caffer nanus), and sitatunga (Tragelaphus spekii) in a mosaic landscape along a 38.5 km unpaved road scheduled for paving. Using a validation data set of recorded crossing locations, we evaluated the performance of three types of models (local suitability, local least-cost movement, and regional least-cost movement) in predicting actual road crossings for each species, and developed a unique and flexible scoring method for prioritizing road sections for the implementation of road fragmentation mitigation measures. With a data set collected in method was able to identify seasonal changes in animal movements for buffalo and sitatunga that shift from a local exploitation of the site in the wet season to movements through the study site in the dry season, whereas elephants use the entire study area in both seasons. These three species highlighted the need to use species- and season-specific modeling of movement. From these movement models, the method ranked road sections for their suitability for implementing fragmentation mitigation efforts, allowing managers to adjust priority thresholds based on budgets and management goals. The method relies on data that can be obtained in a period compatible with environmental impact assessment

Optical image encryption method based on incoherent imaging and polarized light encoding

Science.gov (United States)

Wang, Q.; Xiong, D.; Alfalou, A.; Brosseau, C.

2018-05-01

We propose an incoherent encoding system for image encryption based on a polarized encoding method combined with an incoherent imaging. Incoherent imaging is the core component of this proposal, in which the incoherent point-spread function (PSF) of the imaging system serves as the main key to encode the input intensity distribution thanks to a convolution operation. An array of retarders and polarizers is placed on the input plane of the imaging structure to encrypt the polarized state of light based on Mueller polarization calculus. The proposal makes full use of randomness of polarization parameters and incoherent PSF so that a multidimensional key space is generated to deal with illegal attacks. Mueller polarization calculus and incoherent illumination of imaging structure ensure that only intensity information is manipulated. Another key advantage is that complicated processing and recording related to a complex-valued signal are avoided. The encoded information is just an intensity distribution, which is advantageous for data storage and transition because information expansion accompanying conventional encryption methods is also avoided. The decryption procedure can be performed digitally or using optoelectronic devices. Numerical simulation tests demonstrate the validity of the proposed scheme.

A novel x-ray circularly polarized ranging method

Science.gov (United States)

Song, Shi-Bin; Xu, Lu-Ping; Zhang, Hua; Gao, Na; Shen, Yang-He

2015-05-01

Range measurement has found multiple applications in deep space missions. With more and further deep space exploration activities happening now and in the future, the requirement for range measurement has risen. In view of the future ranging requirement, a novel x-ray polarized ranging method based on the circular polarization modulation is proposed, termed as x-ray circularly polarized ranging (XCPolR). XCPolR utilizes the circular polarization modulation to process x-ray signals and the ranging information is conveyed by the circular polarization states. As the circular polarization states present good stability in space propagation and x-ray detectors have light weight and low power consumption, XCPolR shows great potential in the long-distance range measurement and provides an option for future deep space ranging. In this paper, we present a detailed illustration of XCPolR. Firstly, the structure of the polarized ranging system is described and the signal models in the ranging process are established mathematically. Then, the main factors that affect the ranging accuracy, including the Doppler effect, the differential demodulation, and the correlation error, are analyzed theoretically. Finally, numerical simulation is carried out to evaluate the performance of XCPolR. Projects supported by the National Natural Science Foundation of China (Grant Nos. 61172138 and 61401340), the Natural Science Basic Research Plan in Shaanxi Province of China (Grant No. 2013JQ8040), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20130203120004), the Open Research Fund of the Academy of Satellite Application, China (Grant No. 2014 CXJJ-DH 12), the Xi’an Science and Technology Plan, China (Grant No. CXY1350(4)), the Fundamental Research Funds for the Central Universities, China (Grant Nos. 201413B, 201412B, and JB141303), and the Open Fund of Key Laboratory of Precision Navigation and Timing Technology, National Time Service Center, Chinese

Positive and negative ion mode comparison for the determination of DNA/peptide noncovalent binding sites through the formation of "three-body" noncovalent fragment ions.

Science.gov (United States)

Brahim, Bessem; Tabet, Jean-Claude; Alves, Sandra

2018-02-01

Gas-phase fragmentation of single strand DNA-peptide noncovalent complexes is investigated in positive and negative electrospray ionization modes.Collision-induced dissociation experiments, performed on the positively charged noncovalent complex precursor ions, have confirmed the trend previously observed in negative ion mode, i.e. a high stability of noncovalent complexes containing very basic peptidic residues (i.e. R > K) and acidic nucleotide units (i.e. Thy units), certainly incoming from the existence of salt bridge interactions. Independent of the ion polarity, stable noncovalent complex precursor ions were found to dissociate preferentially through covalent bond cleavages of the partners without disrupting noncovalent interactions. The resulting DNA fragment ions were found to be still noncovalently linked to the peptides. Additionally, the losses of an internal nucleic fragment producing "three-body" noncovalent fragment ions were also observed in both ion polarities, demonstrating the spectacular salt bridge interaction stability. The identical fragmentation patterns (regardless of the relative fragment ion abundances) observed in both polarities have shown a common location of salt bridge interaction certainly preserved from solution. Nonetheless, most abundant noncovalent fragment ions (and particularly three-body ones) are observed from positively charged noncovalent complexes. Therefore, we assume that, independent of the preexisting salt bridge interaction and zwitterion structures, multiple covalent bond cleavages from single-stranded DNA/peptide complexes rely on an excess of positive charges in both electrospray ionization ion polarities.

DVCS in the fragmentation region of polarized electron

International Nuclear Information System (INIS)

Akushevich, I.; Kuraev, E.A.; Nikolaev, N.N.

2000-01-01

For the kinematical region when a hard photon is emitted predominantly close to the direction of motion of a longitudinally polarized initial electron and relatively small momentum transfer to a proton we calculate the azimuthal asymmetry of a photon emission. It arises from the interference of the Bethe-Heitler amplitude and those which are described by a heavy photon impact factor. The azimuthal asymmetry does not decrease in the limit of infinite cms energy. The lowest order expression for the impact factor of a heavy photon is presented

TESLA-N electron scattering with polarized targets at TESLA

International Nuclear Information System (INIS)

Korotokov, V.

2001-01-01

Measurements of polarized eN scattering can be realized at the TESLA linear collider facility at DESY with luminosities that are about two orders of magnitude higher than those expected for other experiments at comparable energies. A large variety of polarized parton distribution and fragmentation functions can be determined with unprecedented accuracy, many of them for the first time

Polarization control method for UV writing of advanced bragg gratings

DEFF Research Database (Denmark)

Deyerl, Hans-Jürgen; Plougmann, Nikolai; Jensen, Jesper Bo Damm

2002-01-01

We report the application of the polarization control method for the UV writing of advanced fiber Bragg gratings (FBG). We demonstrate the strength of the new method for different apodization profiles, including the Sinc-profile and two designs for dispersion-free square filters. The method has...

Characterization of molecularly imprinted polymers using a new polar solvent titration method.

Science.gov (United States)

Song, Di; Zhang, Yagang; Geer, Michael F; Shimizu, Ken D

2014-07-01

A new method of characterizing molecularly imprinted polymers (MIPs) was developed and tested, which provides a more accurate means of identifying and measuring the molecular imprinting effect. In the new polar solvent titration method, a series of imprinted and non-imprinted polymers were prepared in solutions containing increasing concentrations of a polar solvent. The polar solvent additives systematically disrupted the templation and monomer aggregation processes in the prepolymerization solutions, and the extent of disruption was captured by the polymerization process. The changes in binding capacity within each series of polymers were measured, providing a quantitative assessment of the templation and monomer aggregation processes in the imprinted and non-imprinted polymers. The new method was tested using three different diphenyl phosphate imprinted polymers made using three different urea functional monomers. Each monomer had varying efficiencies of templation and monomer aggregation. The new MIP characterization method was found to have several advantages. To independently verify the new characterization method, the MIPs were also characterized using traditional binding isotherm analyses. The two methods appeared to give consistent conclusions. First, the polar solvent titration method is less susceptible to false positives in identifying the imprinting effect. Second, the method is able to differentiate and quantify changes in binding capacity, as measured at a fixed guest and polymer concentration, arising from templation or monomer aggregation processes in the prepolymerization solution. Third, the method was also easy to carry out, taking advantage of the ease of preparing MIPs. Copyright © 2014 John Wiley & Sons, Ltd.

Sex identification of polar bears from blood and tissue samples

Science.gov (United States)

Amstrup, Steven C.; Garner, G.W.; Cronin, M.A.; Patton, J.C.

1993-01-01

Polar bears (Ursus maritimus) can be adversely affected by hunting and other human perturbations because of low population densities and low reproduction rates. The sustainable take of adult females may be as low as 1.5% of the population. Females and accompanying young are most vulnerable to hunting, and hunters have not consistently reported the sex composition of the harvest, therefore a method to confirm the sexes of polar bears harvested in Alaska is needed. Evidence of the sex of harvested animals is often not available, but blood or other tissue samples often are. We extracted DNA from tissue and blood samples, and amplified segments of zinc finger (ZFX and ZFY) genes from both X and Y chromosomes with the polymerase chain reaction. Digestion of amplified portions of the X chromosome with the restriction enzyme HaeIII resulted in subdivision of the original amplified segment into four smaller fragments. Digestion with HaeIII did not subdivide the original segment amplified from the Y chromosome. The differing fragment sizes produced patterns in gel electrophoresis that distinguished samples from male and female bears 100% of the time. This technique is applicable to the investigation of many wildlife management and research questions.

Method of measuring the polarization of high momentum proton beams

International Nuclear Information System (INIS)

Underwood, D.G.

1976-01-01

A method of measuring the polarization of high momentum proton beams is proposed. This method utilizes the Primakoff effect and relates asymmetries at high energy to large asymmetries already measured at low energy. Such a new method is essential for the success of future experiments at energies where present methods are no longer feasible

Processes of Integration and Fragmentation of Economic Space: The Structure of Settlement Systems

Directory of Open Access Journals (Sweden)

Alexander Pavlovich Goryunov

2017-12-01

Full Text Available This work presents a study of processes of integration and fragmentation caused by the polarization of economic space. Under integration in economic space the authors understand the formation of new and transformation of existing settlement systems, while fragmentation is the dissolution of settlement systems and their transformation into loosely connected settlement networks. The study focuses on the structure of settlement systems. Authors propose a new method for studying the structure of settlement systems, which combines the use of factor analysis, multidimensional scaling, and cluster analysis. The proposed method utilizes the maximum of available information about the social-economic status of settlements to reveal regularities in their spatial organization. The authors test the proposed method on 35 large cities of the Central and Volga federal districts of Russia, which comprise the spatial surroundings of Moscow. The authors find four groups of cities forming the core of the settlement system centered around Moscow, a group of four cities forming a buffer zone around that system, as well as four cities in the studied sample which do not participate in the settlement system

Finite-Geometry and Polarized Multiple-Scattering Corrections of Experimental Fast- Neutron Polarization Data by Means of Monte Carlo Methods

Energy Technology Data Exchange (ETDEWEB)

Aspelund, O; Gustafsson, B

1967-05-15

After an introductory discussion of various methods for correction of experimental left-right ratios for polarized multiple-scattering and finite-geometry effects necessary and sufficient formulas for consistent tracking of polarization effects in successive scattering orders are derived. The simplifying assumptions are then made that the scattering is purely elastic and nuclear, and that in the description of the kinematics of the arbitrary Scattering {mu}, only one triple-parameter - the so-called spin rotation parameter {beta}{sup ({mu})} - is required. Based upon these formulas a general discussion of the importance of the correct inclusion of polarization effects in any scattering order is presented. Special attention is then paid to the question of depolarization of an already polarized beam. Subsequently, the afore-mentioned formulas are incorporated in the comprehensive Monte Carlo program MULTPOL, which has been designed so as to correctly account for finite-geometry effects in the sense that both the scattering sample and the detectors (both having cylindrical shapes) are objects of finite dimensions located at finite distances from each other and from the source of polarized fast-neutrons. A special feature of MULTPOL is the application of the method of correlated sampling for reduction of the standard deviations .of the results of the simulated experiment. Typical data of performance of MULTPOL have been obtained by the application of this program to the correction of experimental polarization data observed in n + '{sup 12}C elastic scattering between 1 and 2 MeV. Finally, in the concluding remarks the possible modification of MULTPOL to other experimental geometries is briefly discussed.

Dependence of black fragment azimuthal and projected angular distributions on polar angle in silicon-emulsion collisions at 4.5A GeV/c

International Nuclear Information System (INIS)

Liu Fuhu; Abd Allah, Nabil N.; Singh, B.K.

2004-01-01

The experimental results of dependence of black fragment azimuth (φ) and projected angle (ψ) distributions on polar angle θ in silicon-emulsion collisions at 4.5A GeV/c (the Dubna momentum) are reported. There are two regions of enhancement around φ=±90 deg. for different θ ranges. These enhancements are due to directed (v 1 ) and elliptic (v 2 ) flows. The v 1 and v 2 dependence of values on θ shows that the directed flow is weak and the elliptic flow is strong in these collisions. A multisource ideal gas model is used to describe the experimental results of dependence. The Monte Carlo calculated results are approximately in agreement with the experimental data

An efficient method for isolating antibody fragments against small peptides by antibody phage display

DEFF Research Database (Denmark)

Duan, Zhi; Siegumfeldt, Henrik

2010-01-01

We generated monoclonal scFv (single chain variable fragment) antibodies from an antibody phage display library towards three small synthetic peptides derived from the sequence of s1-casein. Key difficulties for selection of scFv-phages against small peptides were addressed. Small peptides do....... The scFvs were sequenced and characterized, and specificity was characterized by ELISA. The methods developed in this study are universally applicable for antibody phage display to efficiently produce antibody fragments against small peptides....

Prospects of hydrocarbon deposits exploration using the method of induced polarization during geomagnetic-variation profiling

Directory of Open Access Journals (Sweden)

К. М. Ермохин

2017-10-01

Full Text Available Traditionally it is believed that the effect of induced polarization is an interfering factor for the measurement of electromagnetic fields and their interpretation during conducting works using magnetotelluric sounding and geomag-netic-variation profiling methods. A new method is proposed for isolating the effects of induced polarization during geomagnetic-variation profiling aimed at searching for hydrocarbon deposits on the basis of phase measurements during the conduct of geomagnetic-variation profiling. The phenomenon of induced polarization is proposed to be used as a special exploration mark for deep-lying hydrocarbon deposits. The traditional method of induced polarization uses artificial field sources, the powers of which are principally insufficient to reach depths of 3-5 km, which leads to the need to search for alternative - natural sources in the form of telluric and magnetotelluric fields. The proposed method makes it possible to detect and interpret the effects of induced polarization from deep-seated oil and gas reservoirs directly, without relying on indirect signs.

Workshop on polarized neutron filters and polarized pulsed neutron experiments

International Nuclear Information System (INIS)

Itoh, Shinichi

2004-07-01

The workshop was held in KEK by thirty-three participants on April 26, 2004. The polarized neutron filter method was only discussed. It consists of three parts; the first part was discussed on the polarized neutron methods, the second part on the polarized neutron experiments and the third on the pulse neutron spectrometer and polarized neutron experiments. The six papers were presented such as the polarized 3 He neutron spin filter, neutron polarization by proton polarized filter, soft master and neutron scattering, polarized neutron in solid physics, polarization experiments by chopper spectroscope and neutron polarization system in superHRPD. (S.Y.)

DIAGNOSTIC CHARACTERISTICS OF THE COMPUTER TESTS FORMED BY METHOD OF RESTORED FRAGMENTS

Directory of Open Access Journals (Sweden)

Oleksandr O. Petkov

2013-03-01

Full Text Available Definition of validity and reliability of tests which are formed by a method of restored fragments is considered in the article. The structure of the controlled theoretical material of limit field of knowledge, language expressions that describe the subject of control, and reliability of test, is analyzed. The technique of definition of the most important components of reliability of the considered tests is given: reliability of quantitative determination of coefficient of assimilation and technological reliability. Results of the lead pedagogical experiments have proved, that tests of the given class allow to make the control of mastering of a theoretical material over a level of reproduction in any field of knowledge with high reliability. It is shown, that validity tests with restored fragments basically caused by a degree of structurization and methodical study of a controllable material and can achieve beforehand set parameters, down to a level of absolute validity.

Polarized secondary radioactive beams

International Nuclear Information System (INIS)

Zaika, N.I.

1992-01-01

Three methods of polarized radioactive nuclei beam production: a) a method nuclear interaction of the non-polarized or polarized charged projectiles with target nuclei; b) a method of polarization of stopped reaction radioactive products in a special polarized ion source with than following acceleration; c) a polarization of radioactive nuclei circulating in a storage ring are considered. Possible life times of the radioactive ions for these methods are determined. General schemes of the polarization method realizations and depolarization problems are discussed

Dynameomics: Data-driven methods and models for utilizing large-scale protein structure repositories for improving fragment-based loop prediction

Science.gov (United States)

Rysavy, Steven J; Beck, David AC; Daggett, Valerie

2014-01-01

Protein function is intimately linked to protein structure and dynamics yet experimentally determined structures frequently omit regions within a protein due to indeterminate data, which is often due protein dynamics. We propose that atomistic molecular dynamics simulations provide a diverse sampling of biologically relevant structures for these missing segments (and beyond) to improve structural modeling and structure prediction. Here we make use of the Dynameomics data warehouse, which contains simulations of representatives of essentially all known protein folds. We developed novel computational methods to efficiently identify, rank and retrieve small peptide structures, or fragments, from this database. We also created a novel data model to analyze and compare large repositories of structural data, such as contained within the Protein Data Bank and the Dynameomics data warehouse. Our evaluation compares these structural repositories for improving loop predictions and analyzes the utility of our methods and models. Using a standard set of loop structures, containing 510 loops, 30 for each loop length from 4 to 20 residues, we find that the inclusion of Dynameomics structures in fragment-based methods improves the quality of the loop predictions without being dependent on sequence homology. Depending on loop length, ∼25–75% of the best predictions came from the Dynameomics set, resulting in lower main chain root-mean-square deviations for all fragment lengths using the combined fragment library. We also provide specific cases where Dynameomics fragments provide better predictions for NMR loop structures than fragments from crystal structures. Online access to these fragment libraries is available at http://www.dynameomics.org/fragments. PMID:25142412

Dynameomics: data-driven methods and models for utilizing large-scale protein structure repositories for improving fragment-based loop prediction.

Science.gov (United States)

Rysavy, Steven J; Beck, David A C; Daggett, Valerie

2014-11-01

Protein function is intimately linked to protein structure and dynamics yet experimentally determined structures frequently omit regions within a protein due to indeterminate data, which is often due protein dynamics. We propose that atomistic molecular dynamics simulations provide a diverse sampling of biologically relevant structures for these missing segments (and beyond) to improve structural modeling and structure prediction. Here we make use of the Dynameomics data warehouse, which contains simulations of representatives of essentially all known protein folds. We developed novel computational methods to efficiently identify, rank and retrieve small peptide structures, or fragments, from this database. We also created a novel data model to analyze and compare large repositories of structural data, such as contained within the Protein Data Bank and the Dynameomics data warehouse. Our evaluation compares these structural repositories for improving loop predictions and analyzes the utility of our methods and models. Using a standard set of loop structures, containing 510 loops, 30 for each loop length from 4 to 20 residues, we find that the inclusion of Dynameomics structures in fragment-based methods improves the quality of the loop predictions without being dependent on sequence homology. Depending on loop length, ∼ 25-75% of the best predictions came from the Dynameomics set, resulting in lower main chain root-mean-square deviations for all fragment lengths using the combined fragment library. We also provide specific cases where Dynameomics fragments provide better predictions for NMR loop structures than fragments from crystal structures. Online access to these fragment libraries is available at http://www.dynameomics.org/fragments. © 2014 The Protein Society.

Controlled fragmentation

International Nuclear Information System (INIS)

Arnold, Werner

2002-01-01

Contrary to natural fragmentation, controlled fragmentation offers the possibility to adapt fragment parameters like size and mass to the performance requirements in a very flexible way. Known mechanisms like grooves inside the casing, weaken the structure. This is, however, excluded for applications with high accelerations during launch or piercing requirements for example on a semi armor piercing penetrator. Another method to achieve controlled fragmentation with an additional grid layer is presented with which the required grooves are produced 'just in time' inside the casing during detonation of the high explosive. The process of generating the grooves aided by the grid layer was studied using the hydrocode HULL with respect to varying grid designs and material combinations. Subsequent to this, a large range of these theoretically investigated combinations was contemplated in substantial experimental tests. With an optimised grid design and a suitable material selection, the controlled fragment admits a very flexible adaptation to the set requirements. Additional advantages like the increase of perforation performance or incendiary amplification can be realized with the grid layer

Exact Solutions of Fragmentation Equations with General Fragmentation Rates and Separable Particles Distribution Kernels

Directory of Open Access Journals (Sweden)

S. C. Oukouomi Noutchie

2014-01-01

Full Text Available We make use of Laplace transform techniques and the method of characteristics to solve fragmentation equations explicitly. Our result is a breakthrough in the analysis of pure fragmentation equations as this is the first instance where an exact solution is provided for the fragmentation evolution equation with general fragmentation rates. This paper is the key for resolving most of the open problems in fragmentation theory including “shattering” and the sudden appearance of infinitely many particles in some systems with initial finite particles number.

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

Science.gov (United States)

Fujita, Takatoshi; Mochizuki, Yuji

2018-04-19

We developed the fragment-based method for calculating nonlocal excitations in large molecular systems. This method is based on the multilayer fragment molecular orbital method and the configuration interaction single (CIS) wave function using localized molecular orbitals. The excited-state wave function for the whole system is described as a superposition of configuration state functions (CSFs) for intrafragment excitations and for interfragment charge-transfer excitations. The formulation and calculations of singlet excited-state Hamiltonian matrix elements in the fragment CSFs are presented in detail. The efficient approximation schemes for calculating the matrix elements are also presented. The computational efficiency and the accuracy were evaluated using the molecular dimers and molecular aggregates. We confirmed that absolute errors of 50 meV (relative to the conventional calculations) are achievable for the molecular systems in their equilibrium geometries. The perturbative electron correlation correction to the CIS excitation energies is also demonstrated. The present theory can compute a large number of excited states in large molecular systems; in addition, it allows for the systematic derivation of a model exciton Hamiltonian. These features are useful for studying excited-state dynamics in condensed molecular systems based on the ab initio electronic structure theory.

A new polarized neutrons method for studying depth-inhomogeneously magnetized magnetic films

International Nuclear Information System (INIS)

Korneev, D.A.

1990-01-01

The main specific features of the process of polarized thermal neutrons specular reflection from the surface of depth-inhomogeneously magnetic films are considered theoretically. It is shown how using the method of specular reflection of polarized thermal neutrons from such a films surface, one may restore the depth distribution of the local magnetization vector M-vector(z). 9 refs

Impact failure and fragmentation properties of metals

Energy Technology Data Exchange (ETDEWEB)

Grady, D.E. [Applied Research Associates, Albuquerque, NM (United States); Kipp, M.E. [Sandia National Labs., Albuquerque, NM (United States)

1998-03-01

In the present study we describe the development of an experimental fracture material property test method specific to dynamic fragmentation. Spherical test samples of the metals of interest are subjected to controlled impulsive stress loads by acceleration to high velocities with a light-gas launcher facility and subsequent normal impact on thin plates. Motion, deformation and fragmentation of the test samples are diagnosed with multiple flash radiography methods. The impact plate materials are selected to be transparent to the x-ray method so that only test metal material is imaged. Through a systematic series of such tests both strain-to-failure and fragmentation resistance properties are determined through this experimental method. Fragmentation property data for several steels, copper, aluminum, tantalum and titanium have been obtained to date. Aspects of the dynamic data have been analyzed with computational methods to achieve a better understanding of the processes leading to failure and fragmentation, and to test an existing computational fragmentation model.

Simulation of natural fragmentation of rings cut from warheads

Directory of Open Access Journals (Sweden)

John F. Moxnes

2015-12-01

Full Text Available Natural fragmentation of warheads that detonates causes the casing of the warhead to split into various sized fragments through shear or radial fractures depending on the toughness, density, and grain size of the material. The best known formula for the prediction of the size distribution is the Mott formulae, which is further examined by Grady and Kipp by investigating more carefully the statistical most random way of portioning a given area into a number of entities. We examine the fragmentation behavior of radially expanding steel rings cut from a 25 mm warhead by using an in house smooth particle hydrodynamic (SPH simulation code called REGULUS. Experimental results were compared with numerical results applying varying particle size and stochastic fracture strain. The numerically obtained number of fragments was consistent with experimental results. Increasing expansion velocity of the rings increases the number of fragments. Statistical variation of the material parameters influences the fragment characteristics, especially for low expansion velocities. A least square regression fit to the cumulative number of fragments by applying a generalized Mott distribution shows that the shape parameter is around 4 for the rings, which is in contrast to the Mott distribution with a shape parameter of ½. For initially polar distributed particles, we see signs of a bimodal cumulative fragment distribution. Adding statistical variation in material parameters of the fracture model causes the velocity numerical solutions to become less sensitive to changes in resolution for Cartesian distributed particles.

Detection-Discrimination Method for Multiple Repeater False Targets Based on Radar Polarization Echoes

Directory of Open Access Journals (Sweden)

Z. W. ZONG

2014-04-01

Full Text Available Multiple repeat false targets (RFTs, created by the digital radio frequency memory (DRFM system of jammer, are widely used in practical to effectively exhaust the limited tracking and discrimination resource of defence radar. In this paper, common characteristic of radar polarization echoes of multiple RFTs is used for target recognition. Based on the echoes from two receiving polarization channels, the instantaneous polarization radio (IPR is defined and its variance is derived by employing Taylor series expansion. A detection-discrimination method is designed based on probability grids. By using the data from microwave anechoic chamber, the detection threshold of the method is confirmed. Theoretical analysis and simulations indicate that the method is valid and feasible. Furthermore, the estimation performance of IPRs of RFTs due to the influence of signal noise ratio (SNR is also covered.

A feasibility study of the use of DNA fragmentation as a method for detecting irradiation of food

International Nuclear Information System (INIS)

Jones, J.L.; Bulford, B.B.

1990-07-01

The main conclusions of the study are: 1. Gamma-irradiation at doses of 1-10 kGy, as recommended for use in food irradiation, causes extensive fragmentation of DNA molecules. The degree of fragmentation increases with increasing doses of irradiation treatment. 2. Irradiation-induced DNA fragments can be rapidly separated from intact DNA using a simple ultra-filtration method. 3. The separated DNA fragments can be detected/quantified rapidly using the simple Invitrogen DNA DipStick procedure. Dot-blot assays based on probes to widely conserved genes (e.g. histone genes) may also prove of value, but will require further development. 4. As DNA is present in a wide range of foods, DNA fragmentation offers a potentially useful marker for the irradiation treatment of foods. The assay now requires assessment with DNA extracts of a variety of foods. (author)

Next to Leading Order QCD Corrections to Polarized $\\Lambda$ Production in DIS

CERN Document Server

de Florian, D

1997-01-01

We calculate next to leading order QCD corrections to semi-inclusive polarized deep inelastic scattering and $e^+e^-$ annihilation cross sections for processes where the polarization of the identified final-state hadron can also be determined. Using dimensional regularization and the HVBM prescription for the $\\gamma_5$ matrix, we compute corrections for different spin-dependent observables, both in the $\\overline{MS}$ and $\\overline{MS_p}$ factorization schemes, and analyse their structure. In addition to the well known corrections to polarized parton distributions, we also present those for final-state polarized fracture functions and polarized fragmentation functions, in a consistent factorization scheme.

On the use of polar coordinate system in the projective graphic drawings

Directory of Open Access Journals (Sweden)

Ivashchenko Andrey Viktorovich

2016-11-01

Full Text Available Projective graphics is a polyhedra simulation method, which is based on the use of trace diagrams of initial polyhedron. Previously developed computer software allows using Cartesian coordinates. In some cases it is advisable to use polar coordinate system for description of projective graphics drawings. Using the example of icosahedron the authors analyzed the advantages of using projective graphics drawings in the polar coordinate system. The transition to the polar coordinate system is a tool that allows using certain patterns of projective graphics drawings in the process of calculation. When using polar coordinate system the search of Polar correspondence for the directs is simplified. In order to analyze the two lines in the polar coordinate system it is enough to compare the corresponding coefficients of the equations of these lines. The authors consider a diagram of the icosahedron in polar coordinates, and a corresponding fragment of calculation program in the Mathematica system. Some examples of forming based on icosahedrons are offered. Optimization of computer programs using polar coordinate system will simplifies the calculations of projective graphics drawings, accelerates the process of constructing three-dimensional models, which expand the possibilities of selecting original solutions. Finally, the authors conclude that it is appropriate to use the polar coordinate system only in the construction of projective graphics diagrams of the planes system having rich symmetry. All Platonic and Archimedean solids, Catalan solid possess this property.

Space-polarization Collaborative Suppression Method for Ionospheric Clutter in HFSWR

Directory of Open Access Journals (Sweden)

Yang Yunlong

2016-12-01

Full Text Available High Frequency Surface Wave Radar (HFSWR is able to receive surface target and low-flying aircraft echoes at a long-distance, but it suffers severely from ionospheric clutter. In this paper, a spacepolarization collaborative-based filter is introduced to mitigate ionospheric clutter. For parameter estimation on ionospheric clutter used for filters, a spatial parameter estimation algorithm based on compressive sensing is introduced to the DOA estimation of ionospheric clutter. In addition, a polarized parameter estimation algorithm based on statistical characteristics is proposed for ionospheric clutter in the range-Doppler spectrum. Higher estimation accuracy is achieved as a result of the range-Doppler spectrum; therefore, these two estimation algorithms enhance the performance of the space-polarization collaborative suppression method for ionospheric clutter. Experimental results of practical dual-polarized HFSWR data show the effectiveness of the two algorithms and the above mentioned filter for ionospheric clutter suppression.

Design of a Fused-Silica Subwavelength Polarizing Beam Splitter Grating Based on the Modal Method

International Nuclear Information System (INIS)

Hua-Jun, Zhao; Dai-Rong, Yuan; Pei, Wang; Yong-Hua, Lu; Hai, Ming

2010-01-01

A polarizing beam splitter (PBS) design based on a fused-silica lamellar subwavelength transmission grating is demonstrated with the modal method, where TE- and TM-polarized waves are mainly diffracted in the −1 st and 0 th orders, respectively. The physical explanation of the grating diffraction is illustrated by the interference of the corresponding parts of the two propagating modes, which is very similar to a Mach–Zehnder interferometer. It is shown that diffraction efficients over 99% for a TM-polarized wave in the −1 st order and 90% for a TE-polarized wave in the 0 th order are obtained at the wavelength of 1.053 μm. The polarization transmission extinction ratios are better than 33 dB and 51 dB for the order 0 th and the −1 st order, respectively. The splitting properties of the PBS grating designed by the modal method are in good agreement with the results simulated by the rigorous coupled wave analysis method. (fundamental areas of phenomenology(including applications))

[Progress in sample preparation and analytical methods for trace polar small molecules in complex samples].

Science.gov (United States)

Zhang, Qianchun; Luo, Xialin; Li, Gongke; Xiao, Xiaohua

2015-09-01

Small polar molecules such as nucleosides, amines, amino acids are important analytes in biological, food, environmental, and other fields. It is necessary to develop efficient sample preparation and sensitive analytical methods for rapid analysis of these polar small molecules in complex matrices. Some typical materials in sample preparation, including silica, polymer, carbon, boric acid and so on, are introduced in this paper. Meanwhile, the applications and developments of analytical methods of polar small molecules, such as reversed-phase liquid chromatography, hydrophilic interaction chromatography, etc., are also reviewed.

Mechanism of ({sup 14}N, {sup 12}B) reactions at intermediate energy leading to large spin-polarization of {sup 12}B

Energy Technology Data Exchange (ETDEWEB)

Mitsuoka, Shin-ichi [Osaka Univ., Ibaraki (Japan). Research Center for Nuclear Physics; Shimoda, Tadashi; Miyatake, Hiroari [and others

1996-05-01

To study mechanisms of the ({sup 14}N, {sup 12}B) reactions at intermediate energies, double differential cross section and nuclear spin-polarization of the {sup 12}B projectile-like fragments have been measured as a function of longitudinal momentum in the angular range of 0deg - 9deg. Large spin-polarization of the reaction products {sup 12}B has been observed in the {sup 9}Be({sup 14}N, {sup 12}B) reaction at 39.3 MeV/u. The momentum distributions at forward angles exhibit characteristic features which can not be understood by the current projectile fragmentation picture. It is shown that by assuming the existence of direct two-proton transfer process in addition to the fragmentation process, both the cross section and polarization of {sup 12}B fragments are successfully explained. The target and incident energy dependence of the momentum distribution are also explained reasonably. (author)

Fragmentation of sperm DNA using the TUNEL method.

Science.gov (United States)

Chenlo, P H; Curi, S M; Pugliese, M N; Ariagno, J I; Sardi-Segovia, M; Furlan, M J; Repetto, H E; Zeitler, E; Cohen, M; Mendeluk, G R

2014-11-01

To establish the validity of the TUNEL assay in determining sperm DNA fragmentation, the relationship between the degree of fragmentation and the seminal parameters and the sample needed to conduct the test. We used semen samples from healthy fertile men (n=33), patients who consulted for infertility with a prescription for the TUNEL assay (n=77) and patients with intracytoplasmic sperm injection failure (n=20), analyzed according to the 2010 WHO. The TUNEL/propidium iodide test was performed by flow cytometry, on baseline and post-swim-up samples. The cutoff value for the TUNEL assay (ROC curves) was 26%, with a sensitivity and specificity of 85% and 89%, respectively. The pre-swim-up and post-swim-up medians of the results from the TUNEL assay showed no significant differences (17.0% vs. 12.9%, respectively). However, 39.1% of the samples showed a difference greater than 15 in absolute value between the results of the baseline and post-swim-up TUNEL assays. The linear correlation study of the morphology, mobility and vitality using the post-swim-up TUNEL assay showed a greater correlation than preselection, with significant results (r: -0.394, P<.0001; r: -0.461, P<.0001; r: -0.526, P<.0001). The TUNEL assay is a valid test for clinical use. DNA fragmentation is a factor independent from traditional semen tests. We found a greater susceptibility to damage generated in the laboratory procedures in the samples with lower quality. The sample of choice for evaluating DNA fragmentation will depend on whether the clinician is treating a natural or assisted fertilization. Copyright © 2014 AEU. Published by Elsevier Espana. All rights reserved.

Method for forming permanent magnets with different polarities for use in microelectromechanical devices

Science.gov (United States)

Roesler, Alexander W [Tijeras, NM; Christenson, Todd R [Albuquerque, NM

2007-04-24

Methods are provided for forming a plurality of permanent magnets with two different north-south magnetic pole alignments for use in microelectromechanical (MEM) devices. These methods are based on initially magnetizing the permanent magnets all in the same direction, and then utilizing a combination of heating and a magnetic field to switch the polarity of a portion of the permanent magnets while not switching the remaining permanent magnets. The permanent magnets, in some instances, can all have the same rare-earth composition (e.g. NdFeB) or can be formed of two different rare-earth materials (e.g. NdFeB and SmCo). The methods can be used to form a plurality of permanent magnets side-by-side on or within a substrate with an alternating polarity, or to form a two-dimensional array of permanent magnets in which the polarity of every other row of the array is alternated.

Novel method for the production of spin-aligned RI beams in projectile fragmentation reaction with the dispersion matching technique

Energy Technology Data Exchange (ETDEWEB)

Ichikawa, Y., E-mail: yuichikawa@phys.titech.ac.jp [Tokyo Institute of Technology, Department of Physics (Japan); Ueno, H. [RIKEN Nishina Center (Japan); Ishii, Y. [Tokyo Institute of Technology, Department of Physics (Japan); Furukawa, T. [Tokyo Metropolitan University, Department of Physics (Japan); Yoshimi, A. [Okayama University, Research Core for Extreme Quantum World (Japan); Kameda, D.; Watanabe, H.; Aoi, N. [RIKEN Nishina Center (Japan); Asahi, K. [Tokyo Institute of Technology, Department of Physics (Japan); Balabanski, D. L. [Bulgarian Academy of Sciences, Institute for Nuclear Research and Nuclear Energy (Bulgaria); Chevrier, R.; Daugas, J. M. [CEA, DAM, DIF (France); Fukuda, N. [RIKEN Nishina Center (Japan); Georgiev, G. [CSNSM, IN2P3-CNRS, Universite Paris-sud (France); Hayashi, H.; Iijima, H. [Tokyo Institute of Technology, Department of Physics (Japan); Inabe, N. [RIKEN Nishina Center (Japan); Inoue, T. [Tokyo Institute of Technology, Department of Physics (Japan); Ishihara, M.; Kubo, T. [RIKEN Nishina Center (Japan); and others

2013-05-15

A novel method to produce spin-aligned rare-isotope (RI) beam has been developed, that is the two-step projectile fragmentation method with a technique of dispersion matching. The present method was verified in an experiment at the RIKEN RIBF, where an RI beam of {sup 32}Al with spin alignment of 8(1) % was successfully produced from a primary beam of {sup 48}Ca, with {sup 33}Al as an intermediate nucleus. Figure of merit of the present method was found to be improved by a factor larger than 50 compared with a conventional method employing single-step projectile fragmentation.

Predicting "Hot" and "Warm" Spots for Fragment Binding.

Science.gov (United States)

Rathi, Prakash Chandra; Ludlow, R Frederick; Hall, Richard J; Murray, Christopher W; Mortenson, Paul N; Verdonk, Marcel L

2017-05-11

Computational fragment mapping methods aim to predict hotspots on protein surfaces where small fragments will bind. Such methods are popular for druggability assessment as well as structure-based design. However, to date researchers developing or using such tools have had no clear way of assessing the performance of these methods. Here, we introduce the first diverse, high quality validation set for computational fragment mapping. The set contains 52 diverse examples of fragment binding "hot" and "warm" spots from the Protein Data Bank (PDB). Additionally, we describe PLImap, a novel protocol for fragment mapping based on the Protein-Ligand Informatics force field (PLIff). We evaluate PLImap against the new fragment mapping test set, and compare its performance to that of simple shape-based algorithms and fragment docking using GOLD. PLImap is made publicly available from https://bitbucket.org/AstexUK/pli .

MaRaCluster: A Fragment Rarity Metric for Clustering Fragment Spectra in Shotgun Proteomics.

Science.gov (United States)

The, Matthew; Käll, Lukas

2016-03-04

Shotgun proteomics experiments generate large amounts of fragment spectra as primary data, normally with high redundancy between and within experiments. Here, we have devised a clustering technique to identify fragment spectra stemming from the same species of peptide. This is a powerful alternative method to traditional search engines for analyzing spectra, specifically useful for larger scale mass spectrometry studies. As an aid in this process, we propose a distance calculation relying on the rarity of experimental fragment peaks, following the intuition that peaks shared by only a few spectra offer more evidence than peaks shared by a large number of spectra. We used this distance calculation and a complete-linkage scheme to cluster data from a recent large-scale mass spectrometry-based study. The clusterings produced by our method have up to 40% more identified peptides for their consensus spectra compared to those produced by the previous state-of-the-art method. We see that our method would advance the construction of spectral libraries as well as serve as a tool for mining large sets of fragment spectra. The source code and Ubuntu binary packages are available at https://github.com/statisticalbiotechnology/maracluster (under an Apache 2.0 license).

Scattering with polarized neutrons

International Nuclear Information System (INIS)

Schweizer, J.

2007-01-01

In the history of neutron scattering, it was shown very soon that the use of polarized neutron beams brings much more information than usual scattering with unpolarized neutrons. We shall develop here the different scattering methods that imply polarized neutrons: 1) polarized beams without polarization analysis, the flipping ratio method; 2) polarized beams with a uniaxial polarization analysis; 3) polarized beams with a spherical polarization analysis. For all these scattering methods, we shall give examples of the physical problems which can been solved by these methods, particularly in the field of magnetism: investigation of complex magnetic structures, investigation of spin or magnetization densities in metals, insulators and molecular compounds, separation of magnetic and nuclear scattering, investigation of magnetic properties of liquids and amorphous materials and even, for non magnetic material, separation between coherent and incoherent scattering. (author)

Assessment of fragment projection hazard: probability distributions for the initial direction of fragments.

Science.gov (United States)

Tugnoli, Alessandro; Gubinelli, Gianfilippo; Landucci, Gabriele; Cozzani, Valerio

2014-08-30

The evaluation of the initial direction and velocity of the fragments generated in the fragmentation of a vessel due to internal pressure is an important information in the assessment of damage caused by fragments, in particular within the quantitative risk assessment (QRA) of chemical and process plants. In the present study an approach is proposed to the identification and validation of probability density functions (pdfs) for the initial direction of the fragments. A detailed review of a large number of past accidents provided the background information for the validation procedure. A specific method was developed for the validation of the proposed pdfs. Validated pdfs were obtained for both the vertical and horizontal angles of projection and for the initial velocity of the fragments. Copyright © 2014 Elsevier B.V. All rights reserved.

Flow velocity measurement by using zero-crossing polarity cross correlation method

International Nuclear Information System (INIS)

Xu Chengji; Lu Jinming; Xia Hong

1993-01-01

Using the designed correlation metering system and a high accurate hot-wire anemometer as a calibration device, the experimental study of correlation method in a tunnel was carried out. The velocity measurement of gas flow by using zero-crossing polarity cross correlation method was realized and the experimental results has been analysed

Method of generating intense nuclear polarized beams by selective photodetachment of negative ions

International Nuclear Information System (INIS)

Hershcovitch, A.

1986-01-01

A novel method for production of nuclear polarized negative hydrogen ions by selective neutralization with a laser of negative hydrogen ions in a magnetic field is described. This selectivity is possible since a final state of the neutralized atom, and hence the neutralization energy, depends on its nuclear polarization. The main advantages of this scheme are the availability of multi-ampere negative ion sources and the possibility of neutralizing negative ions with very high efficiency. An assessment of the required laser power indicates that this method is in principle feasible with today's technology

When measured spin polarization is not spin polarization

International Nuclear Information System (INIS)

Dowben, P A; Wu Ning; Binek, Christian

2011-01-01

Spin polarization is an unusually ambiguous scientific idiom and, as such, is rarely well defined. A given experimental methodology may allow one to quantify a spin polarization but only in its particular context. As one might expect, these ambiguities sometimes give rise to inappropriate interpretations when comparing the spin polarizations determined through different methods. The spin polarization of CrO 2 and Cr 2 O 3 illustrate some of the complications which hinders comparisons of spin polarization values. (viewpoint)

Design of fused-silica rectangular transmission gratings for polarizing beam splitter based on modal method.

Science.gov (United States)

Zhao, Huajun; Yuan, Dairong

2010-02-10

Examples of optimal designs for a fused-silica transmitted grating with high-intensity tolerance are discussed. It has the potential of placing up to 99% incident polarized light in a single diffraction order. The modal method has been used to analyze the effective indices for TE and TM polarization propagating through the grating region, and the eigenvalue equation of the modal method is transformed to a new form. It is shown that the effective indices of the first two modes depend on the value of the period under Littrow mounting with filling factor f=0.5. The polarization properties of the polarizing beam splitter are analyzed by rigorous coupled-wave analysis (RCWA) at the wavelength of 1.064 microm. The optimal design perfectly matches the RCWA simulation result.

Mechanical fragmentation of nuclear reactor fuel assemblies by the double cutting method

International Nuclear Information System (INIS)

Voitsekhovskii, B.V.; Istomin, V.L.; Mitrofanov, V.V.

1995-01-01

A method is described for cutting a spent fuel assembly with straight shears into pieces of a prescribed size. The method does not require separation of the casing and the lattices. The double cutting method is briefly described, and experiments designed for cutting BN-350 and VVER-440 fuel assemblies are outlined. The testing showed that the cutting method was suitable for mechanical polarization of fuel assemblies. The investigations led to the development of turnkey industrial equipment for cutting spent fuel assemblies of different geometries with a maximum size up to 170 mm. 6 refs., 8 figs., 1 tab

Fractal structure of hadrons in processes with polarized protons at SPD NICA (proposal for experiment)

International Nuclear Information System (INIS)

Tokarev, M.V.; Aparin, A.A.; Zborovsky, I.

2014-01-01

The concept of z-scaling previously developed for analysis of inclusive reactions in proton-proton collisions is applied for description of processes with polarized protons at the planned Spin Physics Detector NICA in Dubna. A hypothesis of self-similarity and fractality of the proton spin structure is discussed. The possibilities to extract information on spin-dependent fractal dimensions of hadrons and fragmentation process from asymmetries and coefficients of polarization transfer are justified. The double longitudinal spin asymmetry A LL of π 0 -meson production and the coefficient of the polarization transfer D LL of Λ hyperon production in proton-proton collisions measured at RHIC are analyzed in the framework of z-scaling. The spin-dependent fractal dimensions of proton and fragmentation process with polarized Λ hyperon are estimated. A study of the spin-dependent constituent energy loss as a function of transverse momentum of the inclusive hadron and collision energy is suggested.

Composition and method for detecting cancer with technetium labeled antibody fragments

International Nuclear Information System (INIS)

Burchiel, S. W.; Crockford, D. R.; Rhodes, B. A.

1984-01-01

F(ab') 2 or Fab fragments of antibodies to: (a) human chorionic gonadotropin (hCG), hCG alpha subunit, hCG beta subunit, or an hCG-like material; or (b) other tumor specific or tumor associated molecules, to include carcinoembryonic antigen (CEA), alpha fetoprotein (AFP), human melanoma associated antigens, human sarcoma associated antigens or other antigens, are radiolabeled with technetium-99m (Tc-99m). When the F(ab') 2 or Fab fragments of antibody to such tumor associated antigens are injected intravenously into a patient, the radiolabeled composition accumulates at tumor sites. The accumulation of the cancer seeking radiopharmaceutical at tumor sites permits detection by external gamma scintigraphy. Thus, the composition is useful in the monitoring, localization and detection of cancer in the body. In an alternative composition, a double antibody approach to tumor localization using radiolabeled F(ab') 2 or Fab fragments is utilized. In this approach, a tumor specific antibody in the form of IgG, F(ab') 2 or Fab is first administered to a patient intravenously. Following a sufficient period of time, a second antibody in the form of F(ab') 2 or Fab is administered. The second antibody is radiolabeled with Tc-99m and has the property that it is reactive with the first antibody. This double antibody method has the advantage over a single antibody approach in that smaller tumors can be localized and detected and that the total amount of radioactive trace localized at the cancer site is increased

Polarization ratio property and material classification method in passive millimeter wave polarimetric imaging

Science.gov (United States)

Cheng, Yayun; Qi, Bo; Liu, Siyuan; Hu, Fei; Gui, Liangqi; Peng, Xiaohui

2016-10-01

Polarimetric measurements can provide additional information as compared to unpolarized ones. In this paper, linear polarization ratio (LPR) is created to be a feature discriminator. The LPR properties of several materials are investigated using Fresnel theory. The theoretical results show that LPR is sensitive to the material type (metal or dielectric). Then a linear polarization ratio-based (LPR-based) method is presented to distinguish between metal and dielectric materials. In order to apply this method to practical applications, the optimal range of incident angle have been discussed. The typical outdoor experiments including various objects such as aluminum plate, grass, concrete, soil and wood, have been conducted to validate the presented classification method.

Fragment library design: using cheminformatics and expert chemists to fill gaps in existing fragment libraries.

Science.gov (United States)

Kutchukian, Peter S; So, Sung-Sau; Fischer, Christian; Waller, Chris L

2015-01-01

Fragment based screening (FBS) has emerged as a mainstream lead discovery strategy in academia, biotechnology start-ups, and large pharma. As a prerequisite of FBS, a structurally diverse library of fragments is desirable in order to identify chemical matter that will interact with the range of diverse target classes that are prosecuted in contemporary screening campaigns. In addition, it is also desirable to offer synthetically amenable starting points to increase the probability of a successful fragment evolution through medicinal chemistry. Herein we describe a method to identify biologically relevant chemical substructures that are missing from an existing fragment library (chemical gaps), and organize these chemical gaps hierarchically so that medicinal chemists can efficiently navigate the prioritized chemical space and subsequently select purchasable fragments for inclusion in an enhanced fragment library.

Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design.

Science.gov (United States)

Du, Qi-Shi; Huang, Ri-Bo; Wei, Yu-Tuo; Pang, Zong-Wen; Du, Li-Qin; Chou, Kuo-Chen

2009-01-30

In cooperation with the fragment-based design a new drug design method, the so-called "fragment-based quantitative structure-activity relationship" (FB-QSAR) is proposed. The essence of the new method is that the molecular framework in a family of drug candidates are divided into several fragments according to their substitutes being investigated. The bioactivities of molecules are correlated with the physicochemical properties of the molecular fragments through two sets of coefficients in the linear free energy equations. One coefficient set is for the physicochemical properties and the other for the weight factors of the molecular fragments. Meanwhile, an iterative double least square (IDLS) technique is developed to solve the two sets of coefficients in a training data set alternately and iteratively. The IDLS technique is a feedback procedure with machine learning ability. The standard Two-dimensional quantitative structure-activity relationship (2D-QSAR) is a special case, in the FB-QSAR, when the whole molecule is treated as one entity. The FB-QSAR approach can remarkably enhance the predictive power and provide more structural insights into rational drug design. As an example, the FB-QSAR is applied to build a predictive model of neuraminidase inhibitors for drug development against H5N1 influenza virus. (c) 2008 Wiley Periodicals, Inc.

A NEW METHOD FOR ESTIMATING THE 3D SIZE-DISTRIBUTIONCURVE OF FRAGMENTED ROCKS OUT OF 2D IMAGES

Directory of Open Access Journals (Sweden)

Souhaïl Outal

2011-05-01

Full Text Available Image analysis of rock fragmentation is used in mines and quarries to control the quality of blasting. Obtained information is the particle-size-distribution curve relating volume-proportions to the sizes of fragments. Calculation by image analysis of this particle-size-distribution is carried out in several steps, and each step has its inherent limitations. We will focus in this paper on one of themost crucial steps: reconstructing the volumes (3D. For the 3D-step, we have noticed that, due to the current acquisition method, there is no correlation between the average grey level of surfaces of the fragments and their third dimension. Consequently volumes (3D as well as the sizes (1D has to be calculated indirectly from the extracted projected areas of the visible fragments of images. For this purpose, we have built in laboratory a set of images of fragmented rocks resulting from blasting. Moreover, several tests based on comparisons between image analysis and screening measurements were carried out. A new stereological method, based on the comparison of the densities of probability (histograms of the samemeasurements (with very weak covering and overlappingwas elaborated. It allows us to estimate correctly, for a given type of rock, two intrinsic laws weighing the projected areas distribution in order to predict the volumic distribution.

Excited State Contributions to the Heavy Baryon Fragmentation Functions in a Quark-Diquark Model

CERN Document Server

Adamov, A D; Goldstein, Gary R.

2001-01-01

Spin dependent fragmentation functions for heavy flavor quarks to fragment into heavy baryons are calculated in a quark-diquark model. The production of intermediate spin 1/2 and 3/2 excited states is explicity included. The resulting $\\Lambda_b$ production rate and polarization at LEP energies are in agreement with experiment. The $\\Lambda_c$ and $\\Xi_c$ functions are also obtained. The spin independent $f_1(z)$ is compared to data. The integrated values for production rates agree with the data.

Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidase

Energy Technology Data Exchange (ETDEWEB)

Landon, Melissa R.; Lieberman, Raquel L.; Hoang, Quyen Q.; Ju, Shulin; Caaveiro, Jose M.M.; Orwig, Susan D.; Kozakov, Dima; Brenke, Ryan; Chuang, Gwo-Yu; Beglov, Dmitry; Vajda, Sandor; Petsko, Gregory A.; Ringe, Dagmar; (BU-M); (Brandeis); (GIT)

2010-08-04

The identification of hot spots, i.e., binding regions that contribute substantially to the free energy of ligand binding, is a critical step for structure-based drug design. Here we present the application of two fragment-based methods to the detection of hot spots for DJ-1 and glucocerebrosidase (GCase), targets for the development of therapeutics for Parkinson's and Gaucher's diseases, respectively. While the structures of these two proteins are known, binding information is lacking. In this study we employ the experimental multiple solvent crystal structures (MSCS) method and computational fragment mapping (FTMap) to identify regions suitable for the development of pharmacological chaperones for DJ-1 and GCase. Comparison of data derived via MSCS and FTMap also shows that FTMap, a computational method for the identification of fragment binding hot spots, is an accurate and robust alternative to the performance of expensive and difficult crystallographic experiments.

Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function

Science.gov (United States)

Weisman, Andrew L.

Electronic structure calculation is an essential approach for determining the structure and function of molecules and is therefore of critical interest to physics, chemistry, and materials science. Of the various algorithms for calculating electronic structure, the pseudospectral method is among the fastest. However, the trade-off for its speed is more up-front programming and testing, and as a result, applications using the pseudospectral method currently lag behind those using other methods. In Part I of this dissertation, we first advance the pseudospectral method by optimizing it for an important application, polarized Raman spectroscopy, which is a well-established tool used to characterize molecular properties. This is an application of particular importance because often the easiest and most economical way to obtain the polarized Raman spectrum of a material is to simulate it; thus, utilization of the pseudospectral method for this purpose will accelerate progress in the determination of molecular properties. We demonstrate that our implementation of Raman spectroscopy using the pseudospectral method results in spectra that are just as accurate as those calculated using the traditional analytic method, and in the process, we derive the most comprehensive formulation to date of polarized Raman intensity formulas, applicable to both crystalline and isotropic systems. Next, we apply our implementation to determine the orientations of crystalline oligothiophenes -- a class of materials important in the field of organic electronics -- achieving excellent agreement with experiment and demonstrating the general utility of polarized Raman spectroscopy for the determination of crystal orientation. In addition, we derive from first-principles a method for using polarized Raman spectra to establish unambiguously whether a uniform region of a material is crystalline or isotropic. Finally, we introduce free, open-source software that allows a user to determine any of a

Density functional theory fragment descriptors to quantify the reactivity of a molecular family: application to amino acids.

Science.gov (United States)

Senet, P; Aparicio, F

2007-04-14

By using the exact density functional theory, one demonstrates that the value of the local electronic softness of a molecular fragment is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the fragment. Our finding generalizes to a chemical group a formal relation between these molecular descriptors recently obtained for an atom in a molecule using an approximate atomistic model [P. Senet and M. Yang, J. Chem. Sci. 117, 411 (2005)]. In addition, a practical ab initio computational scheme of the Coulomb hole and related local descriptors of reactivity of a molecular family having in common a similar fragment is presented. As a blind test, the method is applied to the lateral chains of the 20 isolated amino acids. One demonstrates that the local softness of the lateral chain is a quantitative measure of the similarity of the amino acids. It predicts the separation of amino acids in different biochemical groups (aliphatic, basic, acidic, sulfur contained, and aromatic). The present approach may find applications in quantitative structure activity relationship methodology.

Research on generating various polarization-modes in polarized illumination system

Science.gov (United States)

Huang, Jinping; Lin, Wumei; Fan, Zhenjie

2013-08-01

With the increase of the numerical aperture (NA), the polarization of light affects the imaging quality of projection lens more significantly. On the contrary, according to the mask pattern, the resolution of projection lens can be improved by using the polarized illumination. That is to say, using the corresponding polarized beam (or polarization-mode) along with the off-axis illumination will improve the resolution and the imaging quality of the of projection lens. Therefore, the research on the generation of various polarization modes and its conversion methods become more and more important. In order to realize various polarization modes in polarized illumination system, after read a lot of references, we provide a way that fitting for the illumination system with the wavelength of 193nm.Six polarization-modes and a depolarized mode are probably considered. Wave-plate stack is used to generate linearly polarization-mode, which have a higher degree polarization. In order to generate X-Y and Y-X polarization mode, the equipment consisting of four sectors of λ/2 wave plate was used. We combined 16 sectors of λ/2 wave plate which have different orientations of the "slow" axis to generate radial and azimuthal polarization. Finally, a multi-polarization control device was designed. Using the kind of multi-polarization control device which applying this method could help to choose the polarization modes conveniently and flexibility for the illumination system.

Role of the Cationic C-Terminal Segment of Melittin on Membrane Fragmentation.

Science.gov (United States)

Therrien, Alexandre; Fournier, Alain; Lafleur, Michel

2016-05-05

The widespread distribution of cationic antimicrobial peptides capable of membrane fragmentation in nature underlines their importance to living organisms. In the present work, we determined the impact of the electrostatic interactions associated with the cationic C-terminal segment of melittin, a 26-amino acid peptide from bee venom (net charge +6), on its binding to model membranes and on the resulting fragmentation. In order to detail the role played by the C-terminal charges, we prepared a melittin analogue for which the four cationic amino acids in positions 21-24 were substituted with the polar residue citrulline, providing a peptide with the same length and amphiphilicity but with a lower net charge (+2). We compared the peptide bilayer affinity and the membrane fragmentation for bilayers prepared from 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC)/1,2-dipalmitoyl-sn-glycero-3-phospho-l-serine (DPPS) mixtures. It is shown that neutralization of the C-terminal considerably increased melittin affinity for zwitterionic membranes. The unfavorable contribution associated with transferring the cationic C-terminal in a less polar environment was reduced, leaving the hydrophobic interactions, which drive the peptide insertion in bilayers, with limited counterbalancing interactions. The presence of negatively charged lipids (DPPS) in bilayers increased melittin binding by introducing attractive electrostatic interactions, the augmentation being, as expected, greater for native melittin than for its citrullinated analogue. The membrane fragmentation power of the peptide was shown to be controlled by electrostatic interactions and could be modulated by the charge carried by both the membrane and the lytic peptide. The analysis of the lipid composition of the extracted fragments from DPPC/DPPS bilayers revealed no lipid specificity. It is proposed that extended phase separations are more susceptible to lead to the extraction of a lipid species in a specific manner

DIAGNOSTIC CHARACTERISTICS OF THE COMPUTER TESTS FORMED BY METHOD OF RESTORED FRAGMENTS

OpenAIRE

Oleksandr O. Petkov

2013-01-01

Definition of validity and reliability of tests which are formed by a method of restored fragments is considered in the article. The structure of the controlled theoretical material of limit field of knowledge, language expressions that describe the subject of control, and reliability of test, is analyzed. The technique of definition of the most important components of reliability of the considered tests is given: reliability of quantitative determination of coefficient of assimilation and te...

A novel method to assay special nuclear materials by measuring prompt neutrons from polarized photofission

Energy Technology Data Exchange (ETDEWEB)

Mueller, J.M., E-mail: mueller@tunl.duke.edu [Triangle Universities Nuclear Laboratory, Durham, NC 27710 (United States); Department of Physics, Duke University, Durham, NC 27708 (United States); Ahmed, M.W. [Triangle Universities Nuclear Laboratory, Durham, NC 27710 (United States); Department of Physics, Duke University, Durham, NC 27708 (United States); Department of Mathematics and Physics, North Carolina Central University, Durham, NC 27707 (United States); Weller, H.R. [Triangle Universities Nuclear Laboratory, Durham, NC 27710 (United States); Department of Physics, Duke University, Durham, NC 27708 (United States)

2014-08-01

A novel method of measuring the enrichment of special nuclear material is presented. Recent photofission measurements using a linearly polarized γ-ray beam were performed on samples of {sup 232}Th, {sup 233,235,238}U, {sup 237}Np, and {sup 239,240}Pu. Prompt neutron polarization asymmetries, defined to be the difference in the prompt neutron yields parallel and perpendicular to the plane of beam polarization divided by their sum, were measured. It was discovered that the prompt neutron polarization asymmetries differed significantly depending on the sample. Prompt neutrons from photofission of even–even (non-fissile) targets had significant polarization asymmetries (∼0.2 to 0.5), while those from odd-A (generally fissile) targets had polarization asymmetries close to zero. This difference in the polarization asymmetries could be exploited to measure the fissile versus non-fissile content of special nuclear materials, and potentially to detect the presence of fissile material during active interrogation. The proposed technique, its expected performance, and its potential applicability are discussed.

A novel method to assay special nuclear materials by measuring prompt neutrons from polarized photofission

International Nuclear Information System (INIS)

Mueller, J.M.; Ahmed, M.W.; Weller, H.R.

2014-01-01

A novel method of measuring the enrichment of special nuclear material is presented. Recent photofission measurements using a linearly polarized γ-ray beam were performed on samples of 232 Th, 233,235,238 U, 237 Np, and 239,240 Pu. Prompt neutron polarization asymmetries, defined to be the difference in the prompt neutron yields parallel and perpendicular to the plane of beam polarization divided by their sum, were measured. It was discovered that the prompt neutron polarization asymmetries differed significantly depending on the sample. Prompt neutrons from photofission of even–even (non-fissile) targets had significant polarization asymmetries (∼0.2 to 0.5), while those from odd-A (generally fissile) targets had polarization asymmetries close to zero. This difference in the polarization asymmetries could be exploited to measure the fissile versus non-fissile content of special nuclear materials, and potentially to detect the presence of fissile material during active interrogation. The proposed technique, its expected performance, and its potential applicability are discussed

Fragment approaches in structure-based drug discovery

International Nuclear Information System (INIS)

Hubbard, Roderick E.

2008-01-01

Fragment-based methods are successfully generating novel and selective drug-like inhibitors of protein targets, with a number of groups reporting compounds entering clinical trials. This paper summarizes the key features of the approach as one of the tools in structure-guided drug discovery. There has been considerable interest recently in what is known as 'fragment-based lead discovery'. The novel feature of the approach is to begin with small low-affinity compounds. The main advantage is that a larger potential chemical diversity can be sampled with fewer compounds, which is particularly important for new target classes. The approach relies on careful design of the fragment library, a method that can detect binding of the fragment to the protein target, determination of the structure of the fragment bound to the target, and the conventional use of structural information to guide compound optimization. In this article the methods are reviewed, and experiences in fragment-based discovery of lead series of compounds against kinases such as PDK1 and ATPases such as Hsp90 are discussed. The examples illustrate some of the key benefits and issues of the approach and also provide anecdotal examples of the patterns seen in selectivity and the binding mode of fragments across different protein targets

Ortho-Babinet polarization-interrogating filter: an interferometric approach to polarization measurement.

Science.gov (United States)

Van Delden, Jay S

2003-07-15

A novel, interferometric, polarization-interrogating filter assembly and method for the simultaneous measurement of all four Stokes parameters across a partially polarized irradiance image in a no-moving-parts, instantaneous, highly sensitive manner is described. In the reported embodiment of the filter, two spatially varying linear retarders and a linear polarizer comprise an ortho-Babinet, polarization-interrogating (OBPI) filter. The OBPI filter uniquely encodes the incident ensemble of electromagnetic wave fronts comprising a partially polarized irradiance image in a controlled, deterministic, spatially varying manner to map the complete state of polarization across the image to local variations in a superposed interference pattern. Experimental interferograms are reported along with a numerical simulation of the method.

Nuclear-optical methods for production of polarized photons with energies of a few hundred GeV

International Nuclear Information System (INIS)

Ispiryan, K.A.; Ispiryan, M.K.

1985-01-01

The absorption coefficients of linearly polarized photons passing through a crystal in parallel to its crystallographic planes are calculated. The methods of determination of the obtainable degree of polarization as well as of the intensity losses for the cases when non-polarized photon beams pass through various crystals in parallel to the planes (110) are described. The energy dependence of the thickness of the quarter-wave plate crystals transforming the linear polarization of the beam into circular one is obtained

Ternary fission induced by polarized neutrons

Directory of Open Access Journals (Sweden)

Gönnenwein Friedrich

2013-12-01

Full Text Available Ternary fission of (e,e U- and Pu- isotopes induced by cold polarized neutrons discloses some new facets of the process. In the so-called ROT effect shifts in the angular distributions of ternary particles relative to the fission fragments show up. In the so-called TRI effect an asymmetry in the emission of ternary particles relative to a plane formed by the fragment momentum and the spin of the neutron appear. The two effects are shown to be linked to the components of angular momentum perpendicular and parallel to the fission axis at the saddle point of fission. Based on theoretical models the spectroscopic properties of the collective transitional states at the saddle point are inferred from experiment.

Polarization digital holographic microscopy using low-cost liquid crystal polarization rotators

Science.gov (United States)

Dovhaliuk, Rostyslav Yu

2018-02-01

Polarization imaging methods are actively used to study anisotropic objects. A number of methods and systems, such as imaging polarimeters, were proposed to measure the state of polarization of light that passed through the object. Digital holographic and interferometric approaches can be used to quantitatively measure both amplitude and phase of a wavefront. Using polarization modulation optics, the measurement capabilities of such interference-based systems can be extended to measure polarization-dependent parameters, such as phase retardation. Different kinds of polarization rotators can be used to alternate the polarization of a reference beam. Liquid crystals are used in a rapidly increasing number of different optoelectronic devices. Twisted nematic liquid crystals are widely used as amplitude modulators in electronic displays and light valves or shutter glass. Such devices are of particular interest for polarization imaging, as they can be used as polarization rotators, and due to large-scale manufacturing have relatively low cost. A simple Mach-Zehnder polarized holographic setup that uses modified shutter glass as a polarization rotator is demonstrated. The suggested approach is experimentally validated by measuring retardation of quarter-wave film.

Polarization, motion, and fragmentation. Exploring the role of quarks in the nucleon through semi-inclusive longitudinal spin asymmetries at HERMES

International Nuclear Information System (INIS)

Rubin, Joshua George

2009-11-01

The motivation for this work was to improve upon prior analyses that extracted the quark helicity distributions, Δ(x), of the proton. Chapter 4 contains several new double-spin asymmetries which are results in their own right. The ph? dependence is plotted for the first time with HERMES data which is uniquely hadron separated. The hadron charge difference asymmetry is presented which, in combination with the quark helicity densities can put limits on fragmentation symmetry breaking in semi-inclusive DIS. Additionally, a novel method of unfolding yields (reducing smearing effects from detector resolution limitations and QED radiation) was developed and presented here for the first time which potentially allows new kinds of asymmetries to be constructed which were unavailable before. Also, this chapter describes the method by which the first ever three dimensionally binned SIDIS double-spin asymmetries were produced. These asymmetries, which will be used as the data inputs for the Δ(x) extraction, are valuable inputs to world fits being performed by theorists. Chapter 5 further explores this idea of fragmentation symmetry breaking with Monte Carlo studies of fragmentation functions. These studies test assumptions which are frequently made in the interpretation of asymmetries like the hadron charge difference of the prior chapter and suggest that these assumptions should be approached with some caution. Also, a technique for tuning and more importantly propagating systematic uncertainty through non-analytic Monte Carlo models, like the Lund-String model which provides an essential input to the Δ(x) extraction, is developed (orig.)

Polarization, motion, and fragmentation. Exploring the role of quarks in the nucleon through semi-inclusive longitudinal spin asymmetries at HERMES

Energy Technology Data Exchange (ETDEWEB)

Rubin, Joshua George

2009-11-15

The motivation for this work was to improve upon prior analyses that extracted the quark helicity distributions, {delta}(x), of the proton. Chapter 4 contains several new double-spin asymmetries which are results in their own right. The ph? dependence is plotted for the first time with HERMES data which is uniquely hadron separated. The hadron charge difference asymmetry is presented which, in combination with the quark helicity densities can put limits on fragmentation symmetry breaking in semi-inclusive DIS. Additionally, a novel method of unfolding yields (reducing smearing effects from detector resolution limitations and QED radiation) was developed and presented here for the first time which potentially allows new kinds of asymmetries to be constructed which were unavailable before. Also, this chapter describes the method by which the first ever three dimensionally binned SIDIS double-spin asymmetries were produced. These asymmetries, which will be used as the data inputs for the {delta}(x) extraction, are valuable inputs to world fits being performed by theorists. Chapter 5 further explores this idea of fragmentation symmetry breaking with Monte Carlo studies of fragmentation functions. These studies test assumptions which are frequently made in the interpretation of asymmetries like the hadron charge difference of the prior chapter and suggest that these assumptions should be approached with some caution. Also, a technique for tuning and more importantly propagating systematic uncertainty through non-analytic Monte Carlo models, like the Lund-String model which provides an essential input to the {delta}(x) extraction, is developed (orig.)

3-D Forward modeling of Induced Polarization Effects of Transient Electromagnetic Method

Science.gov (United States)

Wu, Y.; Ji, Y.; Guan, S.; Li, D.; Wang, A.

2017-12-01

In transient electromagnetic (TEM) detection, Induced polarization (IP) effects are so important that they cannot be ignored. The authors simulate the three-dimensional (3-D) induced polarization effects in time-domain directly by applying the finite-difference time-domain method (FDTD) based on Cole-Cole model. Due to the frequency dispersion characteristics of the electrical conductivity, the computations of convolution in the generalized Ohm's law of fractional order system makes the forward modeling particularly complicated. Firstly, we propose a method to approximate the fractional order function of Cole-Cole model using a lower order rational transfer function based on error minimum theory in the frequency domain. In this section, two auxiliary variables are introduced to transform nonlinear least square fitting problem of the fractional order system into a linear programming problem, thus avoiding having to solve a system of equations and nonlinear problems. Secondly, the time-domain expression of Cole-Cole model is obtained by using Inverse Laplace transform. Then, for the calculation of Ohm's law, we propose an e-index auxiliary equation of conductivity to transform the convolution to non-convolution integral; in this section, the trapezoid rule is applied to compute the integral. We then substitute the recursion equation into Maxwell's equations to derive the iterative equations of electromagnetic field using the FDTD method. Finally, we finish the stimulation of 3-D model and evaluate polarization parameters. The results are compared with those obtained from the digital filtering solution of the analytical equation in the homogeneous half space, as well as with the 3-D model results from the auxiliary ordinary differential equation method (ADE). Good agreements are obtained across the three methods. In terms of the 3-D model, the proposed method has higher efficiency and lower memory requirements as execution times and memory usage were reduced by 20

Method for measuring retardation of infrared wave-plate by modulated-polarized visible light

Science.gov (United States)

Zhang, Ying; Song, Feijun

2012-11-01

A new method for precisely measuring the optical phase retardation of wave-plates in the infrared spectral region is presented by using modulated-polarized visible light. An electro-optic modulator is used to accurately determine the zero point by the frequency-doubled signal of the Modulated-polarized light. A Babinet-Soleil compensator is employed to make the phase delay compensation. Based on this method, an instrument is set up to measure the retardations of the infrared wave-plates with visible region laser. Measurement results with high accuracy and sound repetition are obtained by simple calculation. Its measurement precision is less than and repetitive precision is within 0.3%.

Deterministic and stochastic methods of calculation of polarization characteristics of radiation in natural environment

Science.gov (United States)

Strelkov, S. A.; Sushkevich, T. A.; Maksakova, S. V.

2017-11-01

We are talking about russian achievements of the world level in the theory of radiation transfer, taking into account its polarization in natural media and the current scientific potential developing in Russia, which adequately provides the methodological basis for theoretically-calculated research of radiation processes and radiation fields in natural media using supercomputers and mass parallelism. A new version of the matrix transfer operator is proposed for solving problems of polarized radiation transfer in heterogeneous media by the method of influence functions, when deterministic and stochastic methods can be combined.

Robust Object Tracking Using Valid Fragments Selection.

Science.gov (United States)

Zheng, Jin; Li, Bo; Tian, Peng; Luo, Gang

Local features are widely used in visual tracking to improve robustness in cases of partial occlusion, deformation and rotation. This paper proposes a local fragment-based object tracking algorithm. Unlike many existing fragment-based algorithms that allocate the weights to each fragment, this method firstly defines discrimination and uniqueness for local fragment, and builds an automatic pre-selection of useful fragments for tracking. Then, a Harris-SIFT filter is used to choose the current valid fragments, excluding occluded or highly deformed fragments. Based on those valid fragments, fragment-based color histogram provides a structured and effective description for the object. Finally, the object is tracked using a valid fragment template combining the displacement constraint and similarity of each valid fragment. The object template is updated by fusing feature similarity and valid fragments, which is scale-adaptive and robust to partial occlusion. The experimental results show that the proposed algorithm is accurate and robust in challenging scenarios.

Polarization methods for diode laser excitation of solid state lasers

Science.gov (United States)

Holtom, Gary R.

2008-11-25

A mode-locked laser employs a coupled-polarization scheme for efficient longitudinal pumping by reshaped laser diode bars. One or more dielectric polarizers are configured to reflect a pumping wavelength having a first polarization and to reflect a lasing wavelength having a second polarization. A Yb-doped gain medium can be used that absorbs light having a first polarization and emits light having a second polarization. Using such pumping with laser cavity dispersion control, pulse durations of less than 100 fs can be achieved.

Polarization sensitive optical coherence tomography detection method

International Nuclear Information System (INIS)

Colston, B W; DaSilva, L B; Everett, M J; Featherstone, J D B; Fried, D; Ragadio, J N; Sathyam, U S.

1999-01-01

This study demonstrates the potential of polarization sensitive optical coherence tomography (PS-OCT) for non-invasive in vivo detection and characterization of early, incipient caries lesions. PS-OCT generates cross-sectional images of biological tissue while measuring the effect of the tissue on the polarization state of incident light. Clear discrimination between regions of normal and demineralized enamel is first shown in PS-OCT images of bovine enamel blocks containing well-characterized artificial lesions. High-resolution, cross-sectional images of extracted human teeth are then generated that clearly discriminate between the normal and carious regions on both the smooth and occlusal surfaces. Regions of the teeth that appeared to be demineralized in the PS-OCT images were verified using histological thin sections examined under polarized light microscopy. The PS-OCT system discriminates between normal and carious regions by measuring the polarization state of the back-scattered 1310 nm light, which is affected by the state of demineralization of the enamel. Demineralization of enamel increases the scattering coefficient, thus depolarizing the incident light. This study shows that PS-OCT has great potential for the detection, characterization, and monitoring of incipient caries lesions

Polarized particles in storage rings

International Nuclear Information System (INIS)

Derbenev, Ya.S.; Kondratenko, A.M.; Serednyakov, S.I.; Skrinskij, A.N.; Tumajkin, G.M.; Shatunov, Yu.M.

1977-01-01

Experiments with polarized beams on the VEPP-2M and SPEAK storage rings are described. Possible methods of producing polarized particle beams in storage rings as well as method of polarization monitoring are counted. Considered are the processes of radiation polarization of electrons and positrons. It is shown, that to preserve radiation polarization the introduction of regions with a strong sign-variable magnetic field is recommended. Methods of polarization measurement are counted. It is suggested for high energies to use dependence of synchrotron radiation power on transverse polarization of electrons and positrons. Examples of using polarizability of colliding beams in storage rings are presented

Amplifier channel for a fission fragment semiconductor detector

International Nuclear Information System (INIS)

Tyurin, G.P.

1981-01-01

To compensate the decrease of the transformation coefficient of fission fragment semiconductor detector (SCD) developed is a special amplification channel with controlled transfer coefficient. The block diagram of the channel is presented, the main functional units of which are as follows: preamplifying head with charge-sensitive and timing preamplifiers, linear amplifier and the circuit of spectrum position stabilization, which includes a differential discriminator, integrator and reference signal generator. The amplification channel is made in the CAMAC standard and has the following specifications: dinamical input capacitance of charge-sensitive amplifier c=10000 n PHI, signal amplitude at output of the linear amplifier at energy of fission fragments of 120 MeV has negative polarity and is equal to 5 V. Pulse amplitude change at SCD sensitivity decrease to 50% constitutes not more than 1%. Timing preamplifier has the gain factor at voltage of K=80 at front duration of 3.5 nc. Time resolution of the amplification channel is not worse than 1 nc. Dimensions of preamplifying head are 40x40x15 mm. The amplification channel permitted to use SCD for long-term measurements of fission fragment spectra [ru

Polarizing matter and antimatter: A new method

International Nuclear Information System (INIS)

Onel, Y.

1992-02-01

Several years ago a self-polarization effect for stored (anti)- protons and ions was investigated theoretically. The effect is based on the well-known Stern-Gerlach effect in gradient fields. The aim of the ongoing measurements at the Indiana University Cyclotron Facility (IUCF) is to verify experimentally the various assumptions on which this effect is based. The final goal is to demonstrate this new polarization effect. The proposed effect could be a powerful tool to produce polarized stored hadron beams both in the low-energy range and at SSC and LHC energies. In this progress report we will describe our progress in three parts: (A) Experimental work at IUCF Cooler Ring; (B) Our extensive computer simulations of the spin stability for the IUCF Cooler Ring; and (C) Theoretical studies

Fragment informatics and computational fragment-based drug design: an overview and update.

Science.gov (United States)

Sheng, Chunquan; Zhang, Wannian

2013-05-01

Fragment-based drug design (FBDD) is a promising approach for the discovery and optimization of lead compounds. Despite its successes, FBDD also faces some internal limitations and challenges. FBDD requires a high quality of target protein and good solubility of fragments. Biophysical techniques for fragment screening necessitate expensive detection equipment and the strategies for evolving fragment hits to leads remain to be improved. Regardless, FBDD is necessary for investigating larger chemical space and can be applied to challenging biological targets. In this scenario, cheminformatics and computational chemistry can be used as alternative approaches that can significantly improve the efficiency and success rate of lead discovery and optimization. Cheminformatics and computational tools assist FBDD in a very flexible manner. Computational FBDD can be used independently or in parallel with experimental FBDD for efficiently generating and optimizing leads. Computational FBDD can also be integrated into each step of experimental FBDD and help to play a synergistic role by maximizing its performance. This review will provide critical analysis of the complementarity between computational and experimental FBDD and highlight recent advances in new algorithms and successful examples of their applications. In particular, fragment-based cheminformatics tools, high-throughput fragment docking, and fragment-based de novo drug design will provide the focus of this review. We will also discuss the advantages and limitations of different methods and the trends in new developments that should inspire future research. © 2012 Wiley Periodicals, Inc.

Fragmentation measurement using image processing

Directory of Open Access Journals (Sweden)

Farhang Sereshki

2016-12-01

Full Text Available In this research, first of all, the existing problems in fragmentation measurement are reviewed for the sake of its fast and reliable evaluation. Then, the available methods used for evaluation of blast results are mentioned. The produced errors especially in recognizing the rock fragments in computer-aided methods, and also, the importance of determination of their sizes in the image analysis methods are described. After reviewing the previous work done, an algorithm is proposed for the automated determination of rock particles’ boundary in the Matlab software. This method can determinate automatically the particles boundary in the minimum time. The results of proposed method are compared with those of Split Desktop and GoldSize software in two automated and manual states. Comparing the curves extracted from different methods reveals that the proposed approach is accurately applicable in measuring the size distribution of laboratory samples, while the manual determination of boundaries in the conventional software is very time-consuming, and the results of automated netting of fragments are very different with the real value due to the error in separation of the objects.

Dispersing surface-modified imogolite nanotubes in polar and non-polar solvents

Science.gov (United States)

Li, Ming; Brant, Jonathan A.

2018-02-01

Furthering the development of nanocomposite structures, namely membranes for water treatment applications, requires that methods be developed to ensure nanoparticle dispersion in polar and non-polar solvents, as both are widely used in associated synthesis techniques. Here, we report on a two-step method to graft polyvinylpyrrolidone (PVP), and a one-step method for octadecylphosphonic acid (OPA), onto the outer surfaces of imogolite nanotubes. The goal of these approaches was to improve and maintain nanotube dispersion in polymer compatible polar and non-polar solvents. The PVP coating modified the imogolite surface charge from positive to weakly negative at pH ≤ 9; the OPA made it weakly positive at acidic pH values to negative at pH ≥ 7. The PVP surface coating stabilized the nanotubes through steric hindrance in polar protic, dipolar aprotic, and chloroform. In difference to the PVP, the OPA surface coating allowed the nanotubes to be dispersed in n-hexane and chloroform, but not in the polar solvents. The lack of miscibility in the polar solvents, as well as the better dispersion in n-hexane, was attributed to the stronger hydrophobicity of the OPA polymer relative to the PVP. [Figure not available: see fulltext.

Knowledge-based Fragment Binding Prediction

Science.gov (United States)

Tang, Grace W.; Altman, Russ B.

2014-01-01

Target-based drug discovery must assess many drug-like compounds for potential activity. Focusing on low-molecular-weight compounds (fragments) can dramatically reduce the chemical search space. However, approaches for determining protein-fragment interactions have limitations. Experimental assays are time-consuming, expensive, and not always applicable. At the same time, computational approaches using physics-based methods have limited accuracy. With increasing high-resolution structural data for protein-ligand complexes, there is now an opportunity for data-driven approaches to fragment binding prediction. We present FragFEATURE, a machine learning approach to predict small molecule fragments preferred by a target protein structure. We first create a knowledge base of protein structural environments annotated with the small molecule substructures they bind. These substructures have low-molecular weight and serve as a proxy for fragments. FragFEATURE then compares the structural environments within a target protein to those in the knowledge base to retrieve statistically preferred fragments. It merges information across diverse ligands with shared substructures to generate predictions. Our results demonstrate FragFEATURE's ability to rediscover fragments corresponding to the ligand bound with 74% precision and 82% recall on average. For many protein targets, it identifies high scoring fragments that are substructures of known inhibitors. FragFEATURE thus predicts fragments that can serve as inputs to fragment-based drug design or serve as refinement criteria for creating target-specific compound libraries for experimental or computational screening. PMID:24762971

Fragmentation, Cost and Environmental Effects of Plaster Stemming Method for Blasting at A Basalt Quarry

Science.gov (United States)

Cevizci, Halim

2014-10-01

In this study, the plaster stemming application for blasting at a basalt quarry is studied. Drill cuttings are generally used in open pits and quarries as the most common stemming material since these are most readily available at blast sites. However, dry drill cuttings eject very easily from blastholes without offering much resistance to blast energy. The plaster stemming method has been found to be better than the drill cuttings stemming method due to increased confinement inside the hole and better utilization of blast explosive energy in the rock. The main advantage of the new stemming method is the reduction in the cost of blasting. At a basalt quarry, blasting costs per unit volume of rock were reduced to 15% by increasing burden and spacing distances. In addition, better fragmentation was obtained by using the plaster stemming method. Blast trials showed that plaster stemming produced finer material. In the same blast tests, +30 cm size fragments were reduced to 47.3% of the total, compared to 32.6% in the conventional method of drill cuttings stemming. With this method of stemming, vibration and air shock values increased slightly due to more blast energy being available for rock breakage but generally these increased values were small and stayed under the permitted limit for blast damage criteria unless measuring distance is too close.

Design of reproducible polarized and non-polarized edge filters using genetic algorithm

International Nuclear Information System (INIS)

Ejigu, Efrem Kebede; Lacquet, B M

2010-01-01

Recent advancement in optical fibre communications technology is partly due to the advancement of optical thin film technology. The advancement of optical thin film technology includes the development of new and existing optical filter design methods. The genetic algorithm is one of the new design methods that show promising results in designing a number of complicated design specifications. It is the finding of this study that the genetic algorithm design method, through its optimization capability, can give more reliable and reproducible designs of any specifications. The design method in this study optimizes the thickness of each layer to get to the best possible solution. Its capability and unavoidable limitations in designing polarized and non-polarized edge filters from absorptive and dispersive materials is well demonstrated. It is also demonstrated that polarized and non-polarized designs from the genetic algorithm are reproducible with great success. This research has accomplished the great task of formulating a computer program using the genetic algorithm in a Matlab environment for the design of a reproducible polarized and non-polarized filters of any sort from any kind of materials

Determination of fragment orbitals and LCFO MO's in semiempirical methods with overlap matrices

International Nuclear Information System (INIS)

Konstantinavicius, K.V.; Lazauskas, V.M.

1988-01-01

We propose a technique for a fragment stage solution of the Roothaan equations, allowing us to obtain fragment orbitals (FO's) and to form molecular orbitals (LCFO MO'S) for the molecule from them. As an example, in the Mulliken-Wolfsberg-Helmholtz (MWH) approximation we obtain the orbitals for fragments of the simplest hydrocarbon molecules and we compare them with the FO's found in the CNDO/2 approximation. We discuss the possibilities in perturbation theory for joining the fragments and for study of the properties of the molecules in the FO basis

Synthesis of the proteinase inhibitor LEKTI domain 6 by the fragment condensation method and regioselective disulfide bond formation.

Science.gov (United States)

Vasileiou, Zoe; Barlos, Kostas K; Gatos, Dimitrios; Adermann, Knut; Deraison, Celine; Barlos, Kleomenis

2010-01-01

Proteinase inhibitors are of high pharmaceutical interest and are drug candidates for a variety of indications. Specific kallikrein inhibitors are important for their antitumor activity and their potential application to the treatment of skin diseases. In this study we describe the synthesis of domain 6 of the kallikrein inhibitor Lympho-Epithilial Kazal-Type Inhibitor (LEKTI) by the fragment condensation method and site-directed cystine bridge formation. To obtain the linear LEKTI precursor, the condensation was best performed in solution, coupling the protected fragment 1-22 to 23-68. This method yielded LEKTI domain 6 of high purity and equipotent to the recombinantly produced peptide. (c) 2010 Wiley Periodicals, Inc.

Characterization of polarization-independent phase modulation method for practical plug and play quantum cryptography

International Nuclear Information System (INIS)

Kwon, Osung; Lee, Min-Soo; Woo, Min Ki; Park, Byung Kwon; Kim, Il Young; Kim, Yong-Su; Han, Sang-Wook; Moon, Sung

2015-01-01

We characterized a polarization-independent phase modulation method, called double phase modulation, for a practical plug and play quantum key distribution (QKD) system. Following investigation of theoretical backgrounds, we applied the method to the practical QKD system and characterized the performance through comparing single phase modulation (SPM) and double phase modulation. Consequently, we obtained repeatable and accurate phase modulation confirmed by high visibility single photon interference even for input signals with arbitrary polarization. Further, the results show that only 80% of the bias voltage required in the case of single phase modulation is needed to obtain the target amount of phase modulation. (paper)

Analysis of method of polarization surveying of water surface oil pollution

Science.gov (United States)

Zhukov, B. S.

1979-01-01

A method of polarization surveying of oil films on the water surface is analyzed. Model calculations of contrasted oil and water obtained with different orientations of the analyzer are discussed. The model depends on the spectral range, water transparency and oil film, and the selection of observational direction.

Inverse method for determining radon diffusion coefficient and free radon production rate of fragmented uranium ore

International Nuclear Information System (INIS)

Ye, Yong-jun; Wang, Li-heng; Ding, De-xin; Zhao, Ya-li; Fan, Nan-bin

2014-01-01

The radon diffusion coefficient and the free radon production rate are important parameters for describing radon migration in the fragmented uranium ore. In order to determine the two parameters, the pure diffusion migration equation for radon was firstly established and its analytic solution with the two parameters to be determined was derived. Then, a self manufactured experimental column was used to simulate the pure diffusion of the radon, the improved scintillation cell method was used to measure the pore radon concentrations at different depths of the column loaded with the fragmented uranium ore, and the nonlinear least square algorithm was used to inversely determine the radon diffusion coefficient and the free radon production rate. Finally, the solution with the two inversely determined parameters was used to predict the pore radon concentrations at some depths of the column, and the predicted results were compared with the measured results. The results show that the predicted results are in good agreement with the measured results and the numerical inverse method is applicable to the determination of the radon diffusion coefficient and the free radon production rate for the fragmented uranium ore. - Highlights: • Inverse method for determining two transport parameters of radon is proposed. • A self-made experimental apparatus is used to simulate radon diffusion process. • Sampling volume and position for measuring radon concentration are optimized. • The inverse results of an experimental sample are verified

An Alternative to Conventional Rock Fragmentation Methods Using SCDA: A Review

Directory of Open Access Journals (Sweden)

Radhika Vidanage De Silva

2016-11-01

Full Text Available Global energy and material consumption are expected to rise in exponential proportions during the next few decades, generating huge demands for deep earth energy (oil/gas recovery and mineral processing. Under such circumstances, the continuation of existing methods in rock fragmentation in such applications is questionable due to the proven adverse environmental impacts associated with them. In this regard; the possibility of using more environmentally friendly options as Soundless Chemical Demolition Agents (SCDAs play a vital role in replacing harmful conventional rock fragmentation techniques for gas; oil and mineral recovery. This study reviews up to date research on soundless cracking demolition agent (SCDA application on rock fracturing including its limitations and strengths, possible applications in the petroleum industry and the possibility of using existing rock fragmentation models for SCDA-based rock fragmentation; also known as fracking. Though the expansive properties of SCDAs are currently used in some demolition works, the poor usage guidelines available reflect the insufficient research carried out on its material’s behavior. SCDA is a cementitious powdery substance with quicklime (CaO as its primary ingredient that expands upon contact with water; which results in a huge expansive pressure if this CaO hydration reaction occurs in a confined condition. So, the mechanism can be used for rock fragmentation by injecting the SCDA into boreholes of a rock mass; where the resulting expansive pressure is sufficient to create an effective fracture network in the confined rock mass around the borehole. This expansive pressure development, however, dependent on many factors, where formation water content creates a negative influence on this due to required greater degree of hydration under greater water contents and temperature creates a positive influence by accelerating the reaction. Having a precise understanding of the fracture

A possible method to produce a polarized antiproton beam at intermediate energies

International Nuclear Information System (INIS)

Spinka, H.; Vaandering, E.W.; Hofmann, J.S.

1994-01-01

A feasible and conservative design for a medium energy polarized antiproton beam has been presented. The design requires an intense beam of unpolarized antiprotons (≥ 10 7 /sec) from a typical secondary beam line in order to achieve reasonable anti pp elastic scattering count rates. All three beam spin directions can be achieved. Methods were discussed to reverse the spin directions in modest times, and to change to a polarized proton beam if desired. It is expected that experiments with such a beam would have a profound effect on the understanding of the anti NN interaction at intermediate energies

Fragment-based lead generation: identification of seed fragments by a highly efficient fragment screening technology

Science.gov (United States)

Neumann, Lars; Ritscher, Allegra; Müller, Gerhard; Hafenbradl, Doris

2009-08-01

For the detection of the precise and unambiguous binding of fragments to a specific binding site on the target protein, we have developed a novel reporter displacement binding assay technology. The application of this technology for the fragment screening as well as the fragment evolution process with a specific modelling based design strategy is demonstrated for inhibitors of the protein kinase p38alpha. In a fragment screening approach seed fragments were identified which were then used to build compounds from the deep-pocket towards the hinge binding area of the protein kinase p38alpha based on a modelling approach. BIRB796 was used as a blueprint for the alignment of the fragments. The fragment evolution of these deep-pocket binding fragments towards the fully optimized inhibitor BIRB796 included the modulation of the residence time as well as the affinity. The goal of our study was to evaluate the robustness and efficiency of our novel fragment screening technology at high fragment concentrations, compare the screening data with biochemical activity data and to demonstrate the evolution of the hit fragments with fast kinetics, into slow kinetic inhibitors in an in silico approach.

Multi-layer solid-phase extraction and evaporation-enrichment methods for polar organic chemicals from aqueous matrices.

Science.gov (United States)

Köke, Niklas; Zahn, Daniel; Knepper, Thomas P; Frömel, Tobias

2018-03-01

Analysis of polar organic chemicals in the aquatic environment is exacerbated by the lack of suitable and widely applicable enrichment methods. In this work, we assessed the suitability of a novel combination of well-known solid-phase extraction (SPE) materials in one cartridge as well as an evaporation method and for the enrichment of 26 polar model substances (predominantly log D evaporation method were investigated for the recovery and matrix effects of the model substances and analyzed with hydrophilic interaction liquid chromatography-tandem mass spectrometry (HILIC-MS/MS). In total, 65% of the model substances were amenable (> 10% recovery) to the mlSPE method with a mean recovery of 76% while 73% of the model substances were enriched with the evaporation method achieving a mean recovery of 78%. Target and non-target screening comparison of both methods with a frequently used reversed-phase SPE method utilizing "hydrophilic and lipophilic balanced" (HLB) material was performed. Target analysis showed that the mlSPE and evaporation method have pronounced advantages over the HLB method since the HLB material retained only 30% of the model substances. Non-target screening of a ground water sample with the investigated enrichment methods showed that the median retention time of all detected features on a HILIC system decreased in the order mlSPE (3641 features, median t R 9.7 min), evaporation (1391, 9.3 min), HLB (4414, 7.2 min), indicating a higher potential of the described methods to enrich polar analytes from water compared with HLB-SPE. Graphical abstract Schematic of the method evaluation (recovery and matrix effects) and method comparison (target and non-target analysis) of the two investigated enrichment methods for very polar chemicals in aqueousmatrices.

A novel method to discover fluoroquinolone antibiotic resistance (qnr genes in fragmented nucleotide sequences

Directory of Open Access Journals (Sweden)

Boulund Fredrik

2012-12-01

Full Text Available Abstract Background Broad-spectrum fluoroquinolone antibiotics are central in modern health care and are used to treat and prevent a wide range of bacterial infections. The recently discovered qnr genes provide a mechanism of resistance with the potential to rapidly spread between bacteria using horizontal gene transfer. As for many antibiotic resistance genes present in pathogens today, qnr genes are hypothesized to originate from environmental bacteria. The vast amount of data generated by shotgun metagenomics can therefore be used to explore the diversity of qnr genes in more detail. Results In this paper we describe a new method to identify qnr genes in nucleotide sequence data. We show, using cross-validation, that the method has a high statistical power of correctly classifying sequences from novel classes of qnr genes, even for fragments as short as 100 nucleotides. Based on sequences from public repositories, the method was able to identify all previously reported plasmid-mediated qnr genes. In addition, several fragments from novel putative qnr genes were identified in metagenomes. The method was also able to annotate 39 chromosomal variants of which 11 have previously not been reported in literature. Conclusions The method described in this paper significantly improves the sensitivity and specificity of identification and annotation of qnr genes in nucleotide sequence data. The predicted novel putative qnr genes in the metagenomic data support the hypothesis of a large and uncharacterized diversity within this family of resistance genes in environmental bacterial communities. An implementation of the method is freely available at http://bioinformatics.math.chalmers.se/qnr/.

Polarization characterization of PZT disks and of embedded PZT plates by thermal wave methods

International Nuclear Information System (INIS)

Eydam, Agnes; Suchaneck, Gunnar; Gerlach, Gerald; Esslinger, Sophia; Schönecker, Andreas; Neumeister, Peter

2014-01-01

In this work, the thermal wave method was applied to characterize PZT disks and embedded PZT plates with regard to the polarization magnitude and spatial homogeneity. The samples were exposed to periodic heating by means of a laser beam and the pyroelectric response was determined. Thermal relaxation times (single time constants or distributions of time constants) describe the heat losses of the PZT samples to the environment. The resulting pyroelectric current spectrum was fitted to the superposition of thermal relaxation processes. The pyroelectric coefficient gives insight in the polarization distribution. For PZT disks, the polarization distribution in the surface region showed a characteristic decrease towards the electrodes

Critical Features of Fragment Libraries for Protein Structure Prediction.

Science.gov (United States)

Trevizani, Raphael; Custódio, Fábio Lima; Dos Santos, Karina Baptista; Dardenne, Laurent Emmanuel

2017-01-01

The use of fragment libraries is a popular approach among protein structure prediction methods and has proven to substantially improve the quality of predicted structures. However, some vital aspects of a fragment library that influence the accuracy of modeling a native structure remain to be determined. This study investigates some of these features. Particularly, we analyze the effect of using secondary structure prediction guiding fragments selection, different fragments sizes and the effect of structural clustering of fragments within libraries. To have a clearer view of how these factors affect protein structure prediction, we isolated the process of model building by fragment assembly from some common limitations associated with prediction methods, e.g., imprecise energy functions and optimization algorithms, by employing an exact structure-based objective function under a greedy algorithm. Our results indicate that shorter fragments reproduce the native structure more accurately than the longer. Libraries composed of multiple fragment lengths generate even better structures, where longer fragments show to be more useful at the beginning of the simulations. The use of many different fragment sizes shows little improvement when compared to predictions carried out with libraries that comprise only three different fragment sizes. Models obtained from libraries built using only sequence similarity are, on average, better than those built with a secondary structure prediction bias. However, we found that the use of secondary structure prediction allows greater reduction of the search space, which is invaluable for prediction methods. The results of this study can be critical guidelines for the use of fragment libraries in protein structure prediction.

Polarized atomic orbitals for linear scaling methods

Science.gov (United States)

Berghold, Gerd; Parrinello, Michele; Hutter, Jürg

2002-02-01

We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecular environment. The minimal basis set derives its flexibility from the fact that it is formed as a linear combination of a larger set of atomic orbitals. This approach significantly reduces the number of independent variables to be determined during a calculation, while retaining most of the essential chemistry resulting from the admixture of higher angular momentum functions. Furthermore, we combine the PAO method with linear scaling algorithms. We use the Chebyshev polynomial expansion method, the conjugate gradient density matrix search, and the canonical purification of the density matrix. The combined scheme overcomes one of the major drawbacks of standard approaches for large nonorthogonal basis sets, namely numerical instabilities resulting from ill-conditioned overlap matrices. We find that the condition number of the PAO overlap matrix is independent from the condition number of the underlying extended basis set, and consequently no numerical instabilities are encountered. Various applications are shown to confirm this conclusion and to compare the performance of the PAO method with extended basis-set calculations.

Fragment-based approaches to TB drugs.

Science.gov (United States)

Marchetti, Chiara; Chan, Daniel S H; Coyne, Anthony G; Abell, Chris

2018-02-01

Tuberculosis is an infectious disease associated with significant mortality and morbidity worldwide, particularly in developing countries. The rise of antibiotic resistance in Mycobacterium tuberculosis (Mtb) urgently demands the development of new drug leads to tackle resistant strains. Fragment-based methods have recently emerged at the forefront of pharmaceutical development as a means to generate more effective lead structures, via the identification of fragment molecules that form weak but high quality interactions with the target biomolecule and subsequent fragment optimization. This review highlights a number of novel inhibitors of Mtb targets that have been developed through fragment-based approaches in recent years.

Measuring c-quark polarization in W+c samples at ATLAS and CMS

CERN Document Server

Kats, Yevgeny

2016-01-01

The process $pp \\to W^-c$ produces polarized charm quarks. The polarization is expected to be partly retained in $\\Lambda_c$ baryons when those form in the $c$-quark hadronization. We argue that it will likely be possible for ATLAS and CMS to measure the $\\Lambda_c$ polarization in the $W$+$c$ samples in Run 2 of the LHC. This can become the first measurement ever of a longitudinal polarization of charm quarks. Its results will provide a unique input to the understanding of polarization transfer in fragmentation. They will also allow applying the same measurement technique to other (e.g., new physics) samples of charm quarks in which the polarization is a priori unknown. The proposed analysis is similar to the ATLAS and CMS measurements of the $W$+$c$ cross section in the 7 TeV run that used reconstructed $D$-meson decays for charm tagging.

Polarized heavy baryon production in quark-diquark model considering two different scenarios

Energy Technology Data Exchange (ETDEWEB)

Moosavi Nejad, S.M. [Yazd University, Faculty of Physics, Yazd (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, Tehran (Iran, Islamic Republic of); Delpasand, M. [Yazd University, Faculty of Physics, Yazd (Iran, Islamic Republic of)

2017-09-15

At sufficiently large transverse momentum, the dominant production mechanism for heavy baryons is actually the fragmentation. In this work, we first study the direct fragmentation of a heavy quark into the unpolarized triply heavy baryons in the leading order of perturbative QCD. In a completely different approach, we also analyze the two-stage fragmentation of a heavy quark into a scalar diquark followed by the fragmentation of such a scalar diquark into a triply heavy baryon: quark-diquark model of baryons. The results of this model are in acceptable agreement with those obtained through a full perturbative regime. Relying on the quark-diquark model and considering two different scenarios we determine the spin-dependent fragmentation functions of polarized heavy baryons in such a way that a vector or a pseudoscalar heavy diquark is an intermediate particle between the initial heavy quark and the final state baryon. (orig.)

Application of the fragment molecular orbital method analysis to fragment-based drug discovery of BET (bromodomain and extra-terminal proteins) inhibitors.

Science.gov (United States)

Ozawa, Motoyasu; Ozawa, Tomonaga; Ueda, Kazuyoshi

2017-06-01

The molecular interactions of inhibitors of bromodomains (BRDs) were investigated. BRDs are protein interaction modules that recognizing ε-N-acetyl-lysine (εAc-Lys) motifs found in histone tails and are promising protein-protein interaction (PPI) targets. First, we analyzed a peptide ligand containing εAc-Lys to evaluate native PPIs. We then analyzed tetrahydroquinazoline-6-yl-benzensulfonamide derivatives found by fragment-based drug design (FBDD) and examined their interactions with the protein compared with the peptide ligand in terms of the inter-fragment interaction energy. In addition, we analyzed benzodiazepine derivatives that are high-affinity ligands for BRDs and examined differences in the CH/π interactions of the amino acid residues. We further surveyed changes in the charges of the amino acid residues among individual ligands, performed pair interaction energy decomposition analysis and estimated the water profile within the ligand binding site. Thus, useful insights for drug design were provided. Through these analyses and considerations, we show that the FMO method is a useful drug design tool to evaluate the process of FBDD and to explore PPI inhibitors. Copyright © 2017 Elsevier Inc. All rights reserved.

SCEDS: protein fragments for molecular replacement in Phaser

Energy Technology Data Exchange (ETDEWEB)

McCoy, Airlie J., E-mail: ajm201@cam.ac.uk [University of Cambridge, Hills Road, Cambridge CB2 0XY (United Kingdom); Nicholls, Robert A. [MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge CB2 0QH (United Kingdom); Schneider, Thomas R. [Hamburg Unit c/o DESY, Notkestrasse 85, 22603 Hamburg (Germany); University of Cambridge, Hills Road, Cambridge CB2 0XY (United Kingdom)

2013-11-01

Protein fragments suitable for use in molecular replacement can be generated by normal-mode perturbation, analysis of the difference distance matrix of the original versus normal-mode perturbed structures, and SCEDS, a score that measures the sphericity, continuity, equality and density of the resulting fragments. A method is described for generating protein fragments suitable for use as molecular-replacement (MR) template models. The template model for a protein suspected to undergo a conformational change is perturbed along combinations of low-frequency normal modes of the elastic network model. The unperturbed structure is then compared with each perturbed structure in turn and the structurally invariant regions are identified by analysing the difference distance matrix. These fragments are scored with SCEDS, which is a combined measure of the sphericity of the fragments, the continuity of the fragments with respect to the polypeptide chain, the equality in number of atoms in the fragments and the density of C{sup α} atoms in the triaxial ellipsoid of the fragment extents. The fragment divisions with the highest SCEDS are then used as separate template models for MR. Test cases show that where the protein contains fragments that undergo a change in juxtaposition between template model and target, SCEDS can identify fragments that lead to a lower R factor after ten cycles of all-atom refinement with REFMAC5 than the original template structure. The method has been implemented in the software Phaser.

SCEDS: protein fragments for molecular replacement in Phaser

International Nuclear Information System (INIS)

McCoy, Airlie J.; Nicholls, Robert A.; Schneider, Thomas R.

2013-01-01

Protein fragments suitable for use in molecular replacement can be generated by normal-mode perturbation, analysis of the difference distance matrix of the original versus normal-mode perturbed structures, and SCEDS, a score that measures the sphericity, continuity, equality and density of the resulting fragments. A method is described for generating protein fragments suitable for use as molecular-replacement (MR) template models. The template model for a protein suspected to undergo a conformational change is perturbed along combinations of low-frequency normal modes of the elastic network model. The unperturbed structure is then compared with each perturbed structure in turn and the structurally invariant regions are identified by analysing the difference distance matrix. These fragments are scored with SCEDS, which is a combined measure of the sphericity of the fragments, the continuity of the fragments with respect to the polypeptide chain, the equality in number of atoms in the fragments and the density of C α atoms in the triaxial ellipsoid of the fragment extents. The fragment divisions with the highest SCEDS are then used as separate template models for MR. Test cases show that where the protein contains fragments that undergo a change in juxtaposition between template model and target, SCEDS can identify fragments that lead to a lower R factor after ten cycles of all-atom refinement with REFMAC5 than the original template structure. The method has been implemented in the software Phaser

Ionic polarization

International Nuclear Information System (INIS)

Mahan, G.D.

1992-01-01

Ferroelectricity occurs in many different kinds of materials. Many of the technologically important solids, which are ferroelectric, can be classified as ionic. Any microscopic theory of ferroelectricity must contain a description of local polarization forces. We have collaborated in the development of a theory of ionic polarization which is quite successful. Its basic assumption is that the polarization is derived from the properties of the individual ions. We have applied this theory successfully to diverse subjects as linear and nonlinear optical response, phonon dispersion, and piezoelectricity. We have developed numerical methods using the local Density approximation to calculate the multipole polarizabilities of ions when subject to various fields. We have also developed methods of calculating the nonlinear hyperpolarizability, and showed that it can be used to explain light scattering experiments. This paper elaborates on this polarization theory

Numerical method to optimize the polar-azimuthal orientation of infrared superconducting-nanowire single-photon detectors.

Science.gov (United States)

Csete, Mária; Sipos, Áron; Najafi, Faraz; Hu, Xiaolong; Berggren, Karl K

2011-11-01

A finite-element method for calculating the illumination-dependence of absorption in three-dimensional nanostructures is presented based on the radio frequency module of the Comsol Multiphysics software package (Comsol AB). This method is capable of numerically determining the optical response and near-field distribution of subwavelength periodic structures as a function of illumination orientations specified by polar angle, φ, and azimuthal angle, γ. The method was applied to determine the illumination-angle-dependent absorptance in cavity-based superconducting-nanowire single-photon detector (SNSPD) designs. Niobium-nitride stripes based on dimensions of conventional SNSPDs and integrated with ~ quarter-wavelength hydrogen-silsesquioxane-filled nano-optical cavity and covered by a thin gold film acting as a reflector were illuminated from below by p-polarized light in this study. The numerical results were compared to results from complementary transfer-matrix-method calculations on composite layers made of analogous film-stacks. This comparison helped to uncover the optical phenomena contributing to the appearance of extrema in the optical response. This paper presents an approach to optimizing the absorptance of different sensing and detecting devices via simultaneous numerical optimization of the polar and azimuthal illumination angles. © 2011 Optical Society of America

Stokes vector based interpolation method to improve the efficiency of bio-inspired polarization-difference imaging in turbid media

Science.gov (United States)

Guan, Jinge; Ren, Wei; Cheng, Yaoyu

2018-04-01

We demonstrate an efficient polarization-difference imaging system in turbid conditions by using the Stokes vector of light. The interaction of scattered light with the polarizer is analyzed by the Stokes-Mueller formalism. An interpolation method is proposed to replace the mechanical rotation of the polarization axis of the analyzer theoretically, and its performance is verified by the experiment at different turbidity levels. We show that compared with direct imaging, the Stokes vector based imaging method can effectively reduce the effect of light scattering and enhance the image contrast.

Spin transfers for baryon production in polarized pp collisions at RHIC-BNL

International Nuclear Information System (INIS)

Ma BoQiang; Schmidt, Ivan; Soffer, Jacques; Yang Jianjun

2002-01-01

We consider the inclusive production of longitudinally polarized baryons in p→p collisions at RHIC-BNL, with one longitudinally polarized proton. We study the spin transfer between the initial proton and the produced baryon as a function of its rapidity and we elucidate its sensitivity to the quark helicity distributions of the proton and to the polarized fragmentation functions of the quark into the baryon. We make predictions using an SU(6) quark spectator model and a perturbative QCD (pQCD) based model. We discuss these different predictions, and what can be learned from them, in view of the forthcoming experiments at RHIC-BNL

Development in LIYaF of the method of polarized thermal neutron beam production by mirror reflection

International Nuclear Information System (INIS)

Borovikova, N.V.; Bulkin, A.P.; Gukasov, A.G.

1980-01-01

Main stages of development of polarizing neutron guide equipment in LIYaF of the USSR Academy of Sciences are described. To carry out experiments on solid-state physics constructed was a working mock-up of a polarizing neutron guide having 1570 mm length of a mirror channel. Successful application of polarizing mirrors to the working mock-up permitted to develop and fabricate five-meter polarizing neutron guide with output flux equal to 1.5x10 7 neutr/cm 2 xs. The following stage of development of polarizing neutron guides was the construction of four-meter neutron guide at the WWR-M reactor with output flux equal to the highest possible. Improvement of optical sections geometry made it possible to produce integral flux of 6.0x10 7 neutr/cm 2 xs in this neutron guide at 15 MW reactor power. The results obtained testify to prospects of the mirror method for polarization of thermal neutrons of a wave length lambda >= A. Neutron guides-polarizators permit to produce high fluxes of polarized thermal neutrons in the wide interval of wave length [ru

Time reversal odd fragmentation functions in semi-inclusive deep inelastic lepton-hadron scattering

Energy Technology Data Exchange (ETDEWEB)

Mulders, P.J. [National Inst. for Nuclear Physics and High Energy Physics, Amsterdam (Netherlands); Levelt, J. [Univ. of Erlangen-Nuernberg (Germany)

1994-04-01

In semi-inclusive scattering of polarized leptons from unpolarized hadrons, one can measure a time reversal odd structure function. It shows up as a sin({phi}) asymmetry of the produced hadrons. This asymmetry can be expressed as the product of a twist-three {open_quotes}hadron {r_arrow} quark{close_quotes} profile function and a time reversal odd twist-two {open_quotes}quark {r_arrow} hadron{close_quotes} fragmentation function. This fragmentation function can only be measured for nonzero transverse momenta of the produced hadron. Its appearance is a consequence of final state interactions between the produced hadron and the rest of the final state.

Fragment screening by SPR and advanced application to GPCRs.

Science.gov (United States)

Shepherd, Claire A; Hopkins, Andrew L; Navratilova, Iva

2014-01-01

Surface plasmon resonance (SPR) is one of the primary biophysical methods for the screening of low molecular weight 'fragment' libraries, due to its low protein consumption and 'label-free' methodology. SPR biosensor interaction analysis is employed to both screen and confirm the binding of compounds in fragment screening experiments, as it provides accurate information on the affinity and kinetics of molecular interactions. The most advanced application of the use of SPR for fragment screening is against membrane protein drug targets, such G-protein coupled receptors (GPCRs). Biophysical GPCR assays using SPR have been validated with pharmacological measurements approximate to cell-based methods, yet provide the advantage of biophysical methods in their ability to measure the weak affinities of low molecular weight fragments. A number of SPR fragment screens against GPCRs have now been disclosed in the literature. SPR fragment screening is proving versatile to screen both thermostabilised GPCRs and solubilised wild type receptors. In this chapter, we discuss the state-of-the-art in GPCR fragment screening by SPR and the technical considerations in performing such experiments. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

Heart Rate Fragmentation: A Symbolic Dynamical Approach

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Madalena D. Costa

2017-11-01

Full Text Available Background: We recently introduced the concept of heart rate fragmentation along with a set of metrics for its quantification. The term was coined to refer to an increase in the percentage of changes in heart rate acceleration sign, a dynamical marker of a type of anomalous variability. The effort was motivated by the observation that fragmentation, which is consistent with the breakdown of the neuroautonomic-electrophysiologic control system of the sino-atrial node, could confound traditional short-term analysis of heart rate variability.Objective: The objectives of this study were to: (1 introduce a symbolic dynamical approach to the problem of quantifying heart rate fragmentation; (2 evaluate how the distribution of the different dynamical patterns (“words” varied with the participants' age in a group of healthy subjects and patients with coronary artery disease (CAD; and (3 quantify the differences in the fragmentation patterns between the two sample populations.Methods: The symbolic dynamical method employed here was based on a ternary map of the increment NN interval time series and on the analysis of the relative frequency of symbolic sequences (words with a pre-defined set of features. We analyzed annotated, open-access Holter databases of healthy subjects and patients with CAD, provided by the University of Rochester Telemetric and Holter ECG Warehouse (THEW.Results: The degree of fragmentation was significantly higher in older individuals than in their younger counterparts. However, the fragmentation patterns were different in the two sample populations. In healthy subjects, older age was significantly associated with a higher percentage of transitions from acceleration/deceleration to zero acceleration and vice versa (termed “soft” inflection points. In patients with CAD, older age was also significantly associated with higher percentages of frank reversals in heart rate acceleration (transitions from acceleration to

Multiple and sequential data acquisition method: an improved method for fragmentation and detection of cross-linked peptides on a hybrid linear trap quadrupole Orbitrap Velos mass spectrometer.

Science.gov (United States)

Rudashevskaya, Elena L; Breitwieser, Florian P; Huber, Marie L; Colinge, Jacques; Müller, André C; Bennett, Keiryn L

2013-02-05

The identification and validation of cross-linked peptides by mass spectrometry remains a daunting challenge for protein-protein cross-linking approaches when investigating protein interactions. This includes the fragmentation of cross-linked peptides in the mass spectrometer per se and following database searching, the matching of the molecular masses of the fragment ions to the correct cross-linked peptides. The hybrid linear trap quadrupole (LTQ) Orbitrap Velos combines the speed of the tandem mass spectrometry (MS/MS) duty circle with high mass accuracy, and these features were utilized in the current study to substantially improve the confidence in the identification of cross-linked peptides. An MS/MS method termed multiple and sequential data acquisition method (MSDAM) was developed. Preliminary optimization of the MS/MS settings was performed with a synthetic peptide (TP1) cross-linked with bis[sulfosuccinimidyl] suberate (BS(3)). On the basis of these results, MSDAM was created and assessed on the BS(3)-cross-linked bovine serum albumin (BSA) homodimer. MSDAM applies a series of multiple sequential fragmentation events with a range of different normalized collision energies (NCE) to the same precursor ion. The combination of a series of NCE enabled a considerable improvement in the quality of the fragmentation spectra for cross-linked peptides, and ultimately aided in the identification of the sequences of the cross-linked peptides. Concurrently, MSDAM provides confirmatory evidence from the formation of reporter ions fragments, which reduces the false positive rate of incorrectly assigned cross-linked peptides.

Virtual fragment preparation for computational fragment-based drug design.

Science.gov (United States)

Ludington, Jennifer L

2015-01-01

Fragment-based drug design (FBDD) has become an important component of the drug discovery process. The use of fragments can accelerate both the search for a hit molecule and the development of that hit into a lead molecule for clinical testing. In addition to experimental methodologies for FBDD such as NMR and X-ray Crystallography screens, computational techniques are playing an increasingly important role. The success of the computational simulations is due in large part to how the database of virtual fragments is prepared. In order to prepare the fragments appropriately it is necessary to understand how FBDD differs from other approaches and the issues inherent in building up molecules from smaller fragment pieces. The ultimate goal of these calculations is to link two or more simulated fragments into a molecule that has an experimental binding affinity consistent with the additive predicted binding affinities of the virtual fragments. Computationally predicting binding affinities is a complex process, with many opportunities for introducing error. Therefore, care should be taken with the fragment preparation procedure to avoid introducing additional inaccuracies.This chapter is focused on the preparation process used to create a virtual fragment database. Several key issues of fragment preparation which affect the accuracy of binding affinity predictions are discussed. The first issue is the selection of the two-dimensional atomic structure of the virtual fragment. Although the particular usage of the fragment can affect this choice (i.e., whether the fragment will be used for calibration, binding site characterization, hit identification, or lead optimization), general factors such as synthetic accessibility, size, and flexibility are major considerations in selecting the 2D structure. Other aspects of preparing the virtual fragments for simulation are the generation of three-dimensional conformations and the assignment of the associated atomic point charges.

Photonic Crystal Polarizing and Non-Polarizing Beam Splitters

International Nuclear Information System (INIS)

Chun-Ying, Guan; Jin-Hui, Shi; Li-Boo, Yuan

2008-01-01

A polarizing beam splitter (PBS) and a non-polarizing beam splitter (NPBS) based on a photonic crystal (PC) directional coupler are demonstrated. The photonic crystal directional coupler consists of a hexagonal lattice of dielectric pillars in air and has a complete photonic band gap. The photonic band structure and the band gap map are calculated using the plane wave expansion (PWE) method. The splitting properties of the splitter are investigated numerically using the finite difference time domain (FDTD) method

A New Method for Simulating Power Flow Density Focused by a Silicon Lens Antenna Irradiated with Linearly Polarized THz Wave

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Catur Apriono

2015-08-01

Full Text Available A terahertz system uses dielectric lens antennas for focusing and collimating beams of terahertz wave radiation. Linearly polarized terahertz wave radiation has been widely applied in the terahertz system. Therefore, an accurate method for analyzing the power flow density in the dielectric lens antenna irradiated with the linearly polarized terahertz wave radiation is important to design the terahertz systems. In optics, ray-tracing method has been used to calculate the power flow density by a number density of rays. In this study, we propose a method of ray-tracing combined with Fresnel’s transmission, including transmittance and polarization of the terahertz wave radiation to calculate power flow density in a Silicon lens antenna. We compare power flow density calculated by the proposed method with the regular ray-tracing method. When the Silicon lens antenna is irradiated with linearly polarized terahertz wave radiation, the proposed method calculates the power flow density more accurately than the regular ray-tracing.

Ionization detector, electrode configuration and single polarity charge detection method

Science.gov (United States)

He, Z.

1998-07-07

An ionization detector, an electrode configuration and a single polarity charge detection method each utilize a boundary electrode which symmetrically surrounds first and second central interlaced and symmetrical electrodes. All of the electrodes are held at a voltage potential of a first polarity type. The first central electrode is held at a higher potential than the second central or boundary electrodes. By forming the first and second central electrodes in a substantially interlaced and symmetrical pattern and forming the boundary electrode symmetrically about the first and second central electrodes, signals generated by charge carriers are substantially of equal strength with respect to both of the central electrodes. The only significant difference in measured signal strength occurs when the charge carriers move to within close proximity of the first central electrode and are received at the first central electrode. The measured signals are then subtracted and compared to quantitatively measure the magnitude of the charge. 10 figs.

Identifying Interactions that Determine Fragment Binding at Protein Hotspots.

Science.gov (United States)

Radoux, Chris J; Olsson, Tjelvar S G; Pitt, Will R; Groom, Colin R; Blundell, Tom L

2016-05-12

Locating a ligand-binding site is an important first step in structure-guided drug discovery, but current methods do little to suggest which interactions within a pocket are the most important for binding. Here we illustrate a method that samples atomic hotspots with simple molecular probes to produce fragment hotspot maps. These maps specifically highlight fragment-binding sites and their corresponding pharmacophores. For ligand-bound structures, they provide an intuitive visual guide within the binding site, directing medicinal chemists where to grow the molecule and alerting them to suboptimal interactions within the original hit. The fragment hotspot map calculation is validated using experimental binding positions of 21 fragments and subsequent lead molecules. The ligands are found in high scoring areas of the fragment hotspot maps, with fragment atoms having a median percentage rank of 97%. Protein kinase B and pantothenate synthetase are examined in detail. In each case, the fragment hotspot maps are able to rationalize a Free-Wilson analysis of SAR data from a fragment-based drug design project.

High-throughput fragment screening by affinity LC-MS.

Science.gov (United States)

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

2013-02-01

Fragment screening, an emerging approach for hit finding in drug discovery, has recently been proven effective by its first approved drug, vemurafenib, for cancer treatment. Techniques such as nuclear magnetic resonance, surface plasmon resonance, and isothemal titration calorimetry, with their own pros and cons, have been employed for screening fragment libraries. As an alternative approach, screening based on high-performance liquid chromatography separation has been developed. In this work, we present weak affinity LC/MS as a method to screen fragments under high-throughput conditions. Affinity-based capillary columns with immobilized thrombin were used to screen a collection of 590 compounds from a fragment library. The collection was divided into 11 mixtures (each containing 35 to 65 fragments) and screened by MS detection. The primary screening was performed in 3500 fragments per day). Thirty hits were defined, which subsequently entered a secondary screening using an active site-blocked thrombin column for confirmation of specificity. One hit showed selective binding to thrombin with an estimated dissociation constant (K (D)) in the 0.1 mM range. This study shows that affinity LC/MS is characterized by high throughput, ease of operation, and low consumption of target and fragments, and therefore it promises to be a valuable method for fragment screening.

Binding-site assessment by virtual fragment screening.

Directory of Open Access Journals (Sweden)

Niu Huang

2010-04-01

Full Text Available The accurate prediction of protein druggability (propensity to bind high-affinity drug-like small molecules would greatly benefit the fields of chemical genomics and drug discovery. We have developed a novel approach to quantitatively assess protein druggability by computationally screening a fragment-like compound library. In analogy to NMR-based fragment screening, we dock approximately 11,000 fragments against a given binding site and compute a computational hit rate based on the fraction of molecules that exceed an empirically chosen score cutoff. We perform a large-scale evaluation of the approach on four datasets, totaling 152 binding sites. We demonstrate that computed hit rates correlate with hit rates measured experimentally in a previously published NMR-based screening method. Secondly, we show that the in silico fragment screening method can be used to distinguish known druggable and non-druggable targets, including both enzymes and protein-protein interaction sites. Finally, we explore the sensitivity of the results to different receptor conformations, including flexible protein-protein interaction sites. Besides its original aim to assess druggability of different protein targets, this method could be used to identifying druggable conformations of flexible binding site for lead discovery, and suggesting strategies for growing or joining initial fragment hits to obtain more potent inhibitors.

Apparatus and methods for memory using in-plane polarization

Science.gov (United States)

Liu, Junwei; Chang, Kai; Ji, Shuai-Hua; Chen, Xi; Fu, Liang

2018-05-01

A memory device includes a semiconductor layer with an in-plane polarization component switchable between a first direction and a second direction. A writing electrode is employed to apply a writing voltage to the semiconductor layer to change the in-plane polarization component between the first direction and the second direction. A reading electrode is employed to apply a reading voltage to the semiconductor layer to measure a tunneling current substantially perpendicular to the polarization direction of the in-plane polarization component. The directions of the reading voltage and the writing voltage are substantially perpendicular to each other. Therefore, the reading process is non-destructive. Thin films (e.g., one unit cell thick) of ferroelectric material can be used in the memory device to increase the miniaturization of the device.

The power to detect recent fragmentation events using genetic differentiation methods.

Directory of Open Access Journals (Sweden)

Michael W Lloyd

Full Text Available Habitat loss and fragmentation are imminent threats to biological diversity worldwide and thus are fundamental issues in conservation biology. Increased isolation alone has been implicated as a driver of negative impacts in populations associated with fragmented landscapes. Genetic monitoring and the use of measures of genetic divergence have been proposed as means to detect changes in landscape connectivity. Our goal was to evaluate the sensitivity of Wright's F st, Hedrick' G'st , Sherwin's MI, and Jost's D to recent fragmentation events across a range of population sizes and sampling regimes. We constructed an individual-based model, which used a factorial design to compare effects of varying population size, presence or absence of overlapping generations, and presence or absence of population sub-structuring. Increases in population size, overlapping generations, and population sub-structuring each reduced F st, G'st , MI, and D. The signal of fragmentation was detected within two generations for all metrics. However, the magnitude of the change in each was small in all cases, and when N e was >100 individuals it was extremely small. Multi-generational sampling and population estimates are required to differentiate the signal of background divergence from changes in Fst , G'st , MI, and D associated with fragmentation. Finally, the window during which rapid change in Fst , G'st , MI, and D between generations occurs can be small, and if missed would lead to inconclusive results. For these reasons, use of F st, G'st , MI, or D for detecting and monitoring changes in connectivity is likely to prove difficult in real-world scenarios. We advocate use of genetic monitoring only in conjunction with estimates of actual movement among patches such that one could compare current movement with the genetic signature of past movement to determine there has been a change.

Effects of fluorescence excitation geometry on the accuracy of DNA fragment sizing by flow cytometry

Energy Technology Data Exchange (ETDEWEB)

Werner, James H. [Division of Bioscience, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, New Mexico 87545-0001 (United States); Larson, Erica J. [Division of Bioscience, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, New Mexico 87545-0001 (United States); Goodwin, Peter M. [Division of Bioscience, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, New Mexico 87545-0001 (United States); Ambrose, W. Patrick [Division of Bioscience, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, New Mexico 87545-0001 (United States); Keller, Richard A. [Division of Bioscience, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, New Mexico 87545-0001 (United States)

2000-06-01

We report on various excitation geometries used in ultrasensitive flow cytometry that yield a linear relation between the fluorescence intensity measured from individual strained DNA fragments and the lengths of the fragments (in base pairs). This linearity holds for DNA samples that exhibit a wide range of conformations. The variety of DNA conformations leads to a distribution of dipole moment orientations for the dye molecules intercalated into the DNA. It is consequently important to use an excitation geometry such that all dye molecules are detected with similar efficiency. To estimate the conformation and the extent of elongation of the strained fragments in the flow, fluorescence polarization anisotropy and autocorrelation measurements were performed. Significant extension was observed for DNA fragments under the flow conditions frequently used for DNA fragment sizing. Classical calculations of the fluorescence emission collected over a finite solid angle are in agreement with the experimental measurements and have confirmed the relative insensitivity to DNA conformation of an orthogonal excitation geometry. Furthermore, the calculations suggested a modified excitation geometry that has increased our sizing resolution. (c) 2000 Optical Society of America.

Effects of fluorescence excitation geometry on the accuracy of DNA fragment sizing by flow cytometry

International Nuclear Information System (INIS)

Werner, James H.; Larson, Erica J.; Goodwin, Peter M.; Ambrose, W. Patrick; Keller, Richard A.

2000-01-01

We report on various excitation geometries used in ultrasensitive flow cytometry that yield a linear relation between the fluorescence intensity measured from individual strained DNA fragments and the lengths of the fragments (in base pairs). This linearity holds for DNA samples that exhibit a wide range of conformations. The variety of DNA conformations leads to a distribution of dipole moment orientations for the dye molecules intercalated into the DNA. It is consequently important to use an excitation geometry such that all dye molecules are detected with similar efficiency. To estimate the conformation and the extent of elongation of the strained fragments in the flow, fluorescence polarization anisotropy and autocorrelation measurements were performed. Significant extension was observed for DNA fragments under the flow conditions frequently used for DNA fragment sizing. Classical calculations of the fluorescence emission collected over a finite solid angle are in agreement with the experimental measurements and have confirmed the relative insensitivity to DNA conformation of an orthogonal excitation geometry. Furthermore, the calculations suggested a modified excitation geometry that has increased our sizing resolution. (c) 2000 Optical Society of America

An improved algorithm for MFR fragment assembly

International Nuclear Information System (INIS)

Kontaxis, Georg

2012-01-01

A method for generating protein backbone models from backbone only NMR data is presented, which is based on molecular fragment replacement (MFR). In a first step, the PDB database is mined for homologous peptide fragments using experimental backbone-only data i.e. backbone chemical shifts (CS) and residual dipolar couplings (RDC). Second, this fragment library is refined against the experimental restraints. Finally, the fragments are assembled into a protein backbone fold using a rigid body docking algorithm using the RDCs as restraints. For improved performance, backbone nuclear Overhauser effects (NOEs) may be included at that stage. Compared to previous implementations of MFR-derived structure determination protocols this model-building algorithm offers improved stability and reliability. Furthermore, relative to CS-ROSETTA based methods, it provides faster performance and straightforward implementation with the option to easily include further types of restraints and additional energy terms.

Testing methods for using high-resolution satellite imagery to monitor polar bear abundance and distribution

Science.gov (United States)

LaRue, Michelle A.; Stapleton, Seth P.; Porter, Claire; Atkinson, Stephen N.; Atwood, Todd C.; Dyck, Markus; Lecomte, Nicolas

2015-01-01

High-resolution satellite imagery is a promising tool for providing coarse information about polar species abundance and distribution, but current applications are limited. With polar bears (Ursus maritimus), the technique has only proven effective on landscapes with little topographic relief that are devoid of snow and ice, and time-consuming manual review of imagery is required to identify bears. Here, we evaluated mechanisms to further develop methods for satellite imagery by examining data from Rowley Island, Canada. We attempted to automate and expedite detection via a supervised spectral classification and image differencing to expedite image review. We also assessed what proportion of a region should be sampled to obtain reliable estimates of density and abundance. Although the spectral signature of polar bears differed from nontarget objects, these differences were insufficient to yield useful results via a supervised classification process. Conversely, automated image differencing—or subtracting one image from another—correctly identified nearly 90% of polar bear locations. This technique, however, also yielded false positives, suggesting that manual review will still be required to confirm polar bear locations. On Rowley Island, bear distribution approximated a Poisson distribution across a range of plot sizes, and resampling suggests that sampling >50% of the site facilitates reliable estimation of density (CV large-scale applications remain limited because of the challenges in automation and the limited environments in which the method can be effectively applied. Improvements in resolution may expand opportunities for its future uses.

Testing methods for using high-resolution satellite imagery to monitor polar bear abundance and distribution

Science.gov (United States)

LaRue, Michelle A.; Stapleton, Seth P.; Porter, Claire; Atkinson, Stephen N.; Atwood, Todd C.; Dyck, Markus; Lecomte, Nicolas

2015-01-01

High-resolution satellite imagery is a promising tool for providing coarse information about polar species abundance and distribution, but current applications are limited. With polar bears (Ursus maritimus), the technique has only proven effective on landscapes with little topographic relief that are devoid of snow and ice, and time-consuming manual review of imagery is required to identify bears. Here, we evaluated mechanisms to further develop methods for satellite imagery by examining data from Rowley Island, Canada. We attempted to automate and expedite detection via a supervised spectral classification and image differencing to expedite image review. We also assessed what proportion of a region should be sampled to obtain reliable estimates of density and abundance. Although the spectral signature of polar bears differed from nontarget objects, these differences were insufficient to yield useful results via a supervised classification process. Conversely, automated image differencing—or subtracting one image from another—correctly identified nearly 90% of polar bear locations. This technique, however, also yielded false positives, suggesting that manual review will still be required to confirm polar bear locations. On Rowley Island, bear distribution approximated a Poisson distribution across a range of plot sizes, and resampling suggests that sampling >50% of the site facilitates reliable estimation of density (CV in certain areas, but large-scale applications remain limited because of the challenges in automation and the limited environments in which the method can be effectively applied. Improvements in resolution may expand opportunities for its future uses.

Analysis of Circularly Polarized Hemispheroidal Dielectric Resonator Antenna Phased Arrays Using the Method of Auxiliary Sources

DEFF Research Database (Denmark)

Larsen, Niels Vesterdal; Breinbjerg, Olav

2007-01-01

The method of auxiliary sources is employed to model and analyze probe-fed hemispheroidal dielectric resonator antennas and arrays. Circularly polarized antenna elements of different designs are analyzed, and impedance bandwidths of up to 14.7% are achieved. Selected element designs are subsequen......The method of auxiliary sources is employed to model and analyze probe-fed hemispheroidal dielectric resonator antennas and arrays. Circularly polarized antenna elements of different designs are analyzed, and impedance bandwidths of up to 14.7% are achieved. Selected element designs...

De novo analysis of electron impact mass spectra using fragmentation trees

International Nuclear Information System (INIS)

Hufsky, Franziska; Rempt, Martin; Rasche, Florian; Pohnert, Georg; Böcker, Sebastian

2012-01-01

Highlights: ► We present a method for de novo analysis of accurate mass EI mass spectra of small molecules. ► This method identifies the molecular ion and thus the molecular formula where the molecular ion is present in the spectrum. ► Fragmentation trees are constructed by automated signal extraction and evaluation. ► These trees explain relevant fragmentation reactions. ► This method will be very helpful in the automated analysis of unknown metabolites. - Abstract: The automated fragmentation analysis of high resolution EI mass spectra based on a fragmentation tree algorithm is introduced. Fragmentation trees are constructed from EI spectra by automated signal extraction and evaluation. These trees explain relevant fragmentation reactions and assign molecular formulas to fragments. The method enables the identification of the molecular ion and the molecular formula of a metabolite if the molecular ion is present in the spectrum. These identifications are independent of existing library knowledge and, thus, support assignment and structural elucidation of unknown compounds. The method works even if the molecular ion is of very low abundance or hidden under contaminants with higher masses. We apply the algorithm to a selection of 50 derivatized and underivatized metabolites and demonstrate that in 78% of cases the molecular ion can be correctly assigned. The automatically constructed fragmentation trees correspond very well to published mechanisms and allow the assignment of specific relevant fragments and fragmentation pathways even in the most complex EI-spectra in our dataset. This method will be very helpful in the automated analysis of metabolites that are not included in common libraries and it thus has the potential to support the explorative character of metabolomics studies.

A Fragment-Based Method of Creating Small-Molecule Libraries to Target the Aggregation of Intrinsically Disordered Proteins.

Science.gov (United States)

Joshi, Priyanka; Chia, Sean; Habchi, Johnny; Knowles, Tuomas P J; Dobson, Christopher M; Vendruscolo, Michele

2016-03-14

The aggregation process of intrinsically disordered proteins (IDPs) has been associated with a wide range of neurodegenerative disorders, including Alzheimer's and Parkinson's diseases. Currently, however, no drug in clinical use targets IDP aggregation. To facilitate drug discovery programs in this important and challenging area, we describe a fragment-based approach of generating small-molecule libraries that target specific IDPs. The method is based on the use of molecular fragments extracted from compounds reported in the literature to inhibit of the aggregation of IDPs. These fragments are used to screen existing large generic libraries of small molecules to form smaller libraries specific for given IDPs. We illustrate this approach by describing three distinct small-molecule libraries to target, Aβ, tau, and α-synuclein, which are three IDPs implicated in Alzheimer's and Parkinson's diseases. The strategy described here offers novel opportunities for the identification of effective molecular scaffolds for drug discovery for neurodegenerative disorders and to provide insights into the mechanism of small-molecule binding to IDPs.

Metabolite identification through multiple kernel learning on fragmentation trees.

Science.gov (United States)

Shen, Huibin; Dührkop, Kai; Böcker, Sebastian; Rousu, Juho

2014-06-15

Metabolite identification from tandem mass spectrometric data is a key task in metabolomics. Various computational methods have been proposed for the identification of metabolites from tandem mass spectra. Fragmentation tree methods explore the space of possible ways in which the metabolite can fragment, and base the metabolite identification on scoring of these fragmentation trees. Machine learning methods have been used to map mass spectra to molecular fingerprints; predicted fingerprints, in turn, can be used to score candidate molecular structures. Here, we combine fragmentation tree computations with kernel-based machine learning to predict molecular fingerprints and identify molecular structures. We introduce a family of kernels capturing the similarity of fragmentation trees, and combine these kernels using recently proposed multiple kernel learning approaches. Experiments on two large reference datasets show that the new methods significantly improve molecular fingerprint prediction accuracy. These improvements result in better metabolite identification, doubling the number of metabolites ranked at the top position of the candidates list. © The Author 2014. Published by Oxford University Press.

Measuring fluorescence polarization with a dichrometer.

Science.gov (United States)

Sutherland, John C

2017-09-01

A method for obtaining fluorescence polarization data from an instrument designed to measure circular and linear dichroism is compared with a previously reported approach. The new method places a polarizer between the sample and a detector mounted perpendicular to the direction of the incident beam and results in determination of the fluorescence polarization ratio, whereas the previous method does not use a polarizer and yields the fluorescence anisotropy. A similar analysis with the detector located axially with the excitation beam demonstrates that there is no frequency modulated signal due to fluorescence polarization in the absence of a polarizer. Copyright © 2017. Published by Elsevier Inc.

Detecting spin polarization of nano-crystalline manganese doped zinc oxide thin film using circular polarized light

Energy Technology Data Exchange (ETDEWEB)

El-Sayed, H.M., E-mail: h_m_elsaid@hotmail.com

2016-02-01

The presence of spin polarization in Mn-doped ZnO thin film is very important for spintronic applications. Spin polarization was detected using simple method. This method depends on measuring the optical transmittance using circular polarized light in visible and near infra-red region. It was found that, there is a difference in the optical energy gap of the film for circular left and circular polarized light. For temperatures > 310 K the difference in energy gap is vanished. This result is confirmed by measuring the magnetic hysteresis of the film. This work introduces a promising method for measuring the ferromagnetism in diluted magnetic semiconductors. - Highlights: • Highly oriented c-axis of Mn-ZnO thin film doped with nitrogen is prepared. • The optical energy gap depends on the state of circularly polarized light. • The presence of spin polarization is confirmed using simple optical method. • Magnetic measurements are consistent with the results of the optical method.

Development and validation of polar RP-HPLC method for screening for ectoine high-yield strains in marine bacteria with green chemistry.

Science.gov (United States)

Chen, Jun; Chen, Jianwei; Wang, Sijia; Zhou, Guangmin; Chen, Danqing; Zhang, Huawei; Wang, Hong

2018-04-02

A novel, green, rapid, and precise polar RP-HPLC method has been successfully developed and screened for ectoine high-yield strain in marine bacteria. Ectoine is a polar and extremely useful solute which allows microorganisms to survive in extreme environmental salinity. This paper describes a polar-HPLC method employed polar RP-C18 (5 μm, 250 × 4.6 mm) using pure water as the mobile phase and a column temperature of 30 °C, coupled with a flow rate at 1.0 mL/min and detected under a UV detector at wavelength of 210 nm. Our method validation demonstrates excellent linearity (R 2  = 0.9993), accuracy (100.55%), and a limit of detection LOQ and LOD of 0.372 and 0.123 μgmL -1 , respectively. These results clearly indicate that the developed polar RP-HPLC method for the separation and determination of ectoine is superior to earlier protocols.

High efficiency hydrodynamic DNA fragmentation in a bubbling system

NARCIS (Netherlands)

Li, Lanhui; Jin, Mingliang; Sun, Chenglong; Wang, Xiaoxue; Xie, Shuting; Zhou, Guofu; Van Den Berg, Albert; Eijkel, Jan C.T.; Shui, Lingling

2017-01-01

DNA fragmentation down to a precise fragment size is important for biomedical applications, disease determination, gene therapy and shotgun sequencing. In this work, a cheap, easy to operate and high efficiency DNA fragmentation method is demonstrated based on hydrodynamic shearing in a bubbling

[Fragment-based drug discovery: concept and aim].

Science.gov (United States)

Tanaka, Daisuke

2010-03-01

Fragment-Based Drug Discovery (FBDD) has been recognized as a newly emerging lead discovery methodology that involves biophysical fragment screening and chemistry-driven fragment-to-lead stages. Although fragments, defined as structurally simple and small compounds (typically FBDD primarily turns our attention to weakly but specifically binding fragments (hit fragments) as the starting point of medicinal chemistry. Hit fragments are then promoted to more potent lead compounds through linking or merging with another hit fragment and/or attaching functional groups. Another positive aspect of FBDD is ligand efficiency. Ligand efficiency is a useful guide in screening hit selection and hit-to-lead phases to achieve lead-likeness. Owing to these features, a number of successful applications of FBDD to "undruggable targets" (where HTS and other lead identification methods failed to identify useful lead compounds) have been reported. As a result, FBDD is now expected to complement more conventional methodologies. This review, as an introduction of the following articles, will summarize the fundamental concepts of FBDD and will discuss its advantages over other conventional drug discovery approaches.

Measurement of p-odd asymmetry of fragment escape in ternary fission of plutonium 239

International Nuclear Information System (INIS)

Belozerov, A.V.; Vodennikov, B.D.; Danilyan, G.V.; Korobkina, E.I.; Pavlov, V.S.; Pevchev, Yu.F.; Sadchikov, A.G.

1988-01-01

Values of effects of parity nonconservation in binary and ternary fission of plutonium 239 by polarized thermal neutrons were measured simultaneously. The ratio of asymmetry coefficient (AC) of ternary fission to the AC of binary fission was equal to 0.67+-0.20. The obtained result testifies to insignificant disagreement of AC of fragment escape in studied fission types

Fragmentation contributions to hadroproduction of prompt $J/\\psi$, $\\chi_{cJ}$, and $\\psi(2S)$ states

CERN Document Server

Chung, Hee Sok

2016-01-01

We compute leading-power fragmentation corrections to hadroproduction of charmonium states J/ψ, χcJ , and ψ(2S) in the nonrelativistic QCD factorization formalism. We include fragmentation functions through order α 2 s and parton production cross sections through order α 3 s . We also resum leading logarithms of the transverse momentum divided by the charm-quark mass to all orders in αs . We find that the fragmentation corrections have a significant impact on the hadroproduction cross section of charmonia. We obtain good fits to the hadroproduction cross sections measured at the Tevatron and the LHC. Using the long-distance matrix elements obtained from the fits, we make predictions for prompt J/ψ polarization that are in good agreement with the LHC data.

Formal Solutions for Polarized Radiative Transfer. II. High-order Methods

Energy Technology Data Exchange (ETDEWEB)

Janett, Gioele; Steiner, Oskar; Belluzzi, Luca, E-mail: gioele.janett@irsol.ch [Istituto Ricerche Solari Locarno (IRSOL), 6605 Locarno-Monti (Switzerland)

2017-08-20

When integrating the radiative transfer equation for polarized light, the necessity of high-order numerical methods is well known. In fact, well-performing high-order formal solvers enable higher accuracy and the use of coarser spatial grids. Aiming to provide a clear comparison between formal solvers, this work presents different high-order numerical schemes and applies the systematic analysis proposed by Janett et al., emphasizing their advantages and drawbacks in terms of order of accuracy, stability, and computational cost.

Fabrication of advanced Bragg gratings with complex apodization profiles by use of the polarization control method

DEFF Research Database (Denmark)

Deyerl, Hans-Jürgen; Plougmann, Nikolai; Jensen, Jesper Bo Damm

2004-01-01

The polarization control method offers a flexible, robust, and low-cost route for the parallel fabrication of gratings with complex apodization profiles including several discrete phase shifts and chirp. The performance of several test gratings is evaluated in terms of their spectral response...... and compared with theoretical predictions. Short gratings with sidelobe-suppression levels in excess of 32 dB and transmission dips lower than 80 dB have been realized. Finally, most of the devices fabricated by the polarization control method show comparable quality to gratings manufactured by far more...

A novel method for analysing key corticosteroids in polar bear (Ursus maritimus) hair using liquid chromatography tandem mass spectrometry

DEFF Research Database (Denmark)

Weisser, Johan; Hansen, Martin; Björklund, Erland

2016-01-01

. This procedure allows for the simultaneous determination of multiple steroids, which is in contrast to previous polar bear studies based on ELISA techniques. Absolute method recoveries were 81%, 75% and 60% for cortisol, corticosterone and aldosterone, respectively. We applied the developed method on a hair......This paper presents the development and evaluation of a methodology for extraction, clean-up and analysis of three key corticosteroids (aldosterone, cortisol and corticosterone) in polar bear hair. Such a methodology can be used to monitor stress biomarkers in polar bears and may provide...

Modeling optical and UV polarization of AGNs. IV. Polarization timing

Science.gov (United States)

Rojas Lobos, P. A.; Goosmann, R. W.; Marin, F.; Savić, D.

2018-03-01

Context. Optical observations cannot resolve the structure of active galactic nuclei (AGN), and a unified model for AGN was inferred mostly from indirect methods, such as spectroscopy and variability studies. Optical reverberation mapping allowed us to constrain the spatial dimension of the broad emission line region and thereby to measure the mass of supermassive black holes. Recently, reverberation was also applied to the polarized signal emerging from different AGN components. In principle, this should allow us to measure the spatial dimensions of the sub-parsec reprocessing media. Aim. We conduct numerical modeling of polarization reverberation and provide theoretical predictions for the polarization time lag induced by different AGN components. The model parameters are adjusted to the observational appearance of the Seyfert 1 galaxy NGC 4151. Methods: We modeled scattering-induced polarization and tested different geometries for the circumnuclear dust component. Our tests included the effects of clumpiness and different dust prescriptions. To further extend the model, we also explored the effects of additional ionized winds stretched along the polar direction, and of an equatorial scattering ring that is responsible for the polarization angle observed in pole-on AGN. The simulations were run using a time-dependent version of the STOKES code. Results: Our modeling confirms the previously found polarization characteristics as a function of the observer`s viewing angle. When the dust adopts a flared-disk geometry, the lags reveal a clear difference between type 1 and type 2 AGN. This distinction is less clear for a torus geometry where the time lag is more sensitive to the geometry and optical depth of the inner surface layers of the funnel. The presence of a scattering equatorial ring and ionized outflows increased the recorded polarization time lags, and the polar outflows smooths out dependence on viewing angle, especially for the higher optical depth of the

A Simplified, Low-Cost Method for Polarized Light Microscopy

Science.gov (United States)

Maude, Richard J.; Buapetch, Wanchana; Silamut, Kamolrat

2009-01-01

Malaria pigment is an intracellular inclusion body that appears in blood and tissue specimens on microscopic examination and can help in establishing the diagnosis of malaria. In simple light microscopy, it can be difficult to discern from cellular background and artifacts. It has long been known that if polarized light microscopy is used, malaria pigment can be much easier to distinguish. However, this technique is rarely used because of the need for a relatively costly polarization microscope. We describe a simple and economical technique to convert any standard light microscope suitable for examination of malaria films into a polarization microscope. PMID:19861611

What should be measured in deuteron breakup with polarized proton target

International Nuclear Information System (INIS)

Strokovskij, E.A.

1995-01-01

At present, two different approaches are used for interpretation of inclusive data on deuteron breakup with emission of protons-fragments at zero degree by hadrons. According to one of them the observed characteristics of this reaction (cross sections, polarization observables) are determined by the reaction mechanism and the deuteron structure at short distances (in the commonly accepted sense) plays a minor role. According to the other approach it is the deuteron structure at short distances which determines the observed trend of the data. Neither of these approaches can describe the data even qualitatively in the whole investigated region of kinematical variables, having particular success for some narrow region corresponding to long distances. Installation of the polarized proton target at LHE (Laboratory of High Energies) JINR opens an opportunity to perform a rather simple experiment which could discriminate one of these completing approaches. The idea of this experiment is discussed in the present paper. Measurement of the observable suggested here is a particular example of a general problem of a search for spin correlations in inelastic reactions between particles separated well in 4-velocity or rapidity spaces. In our particular case correlations of spin degrees of freedom between particles, one of which is in the target fragmentation region and the other belongs to the projectile fragmentation region, are discussed. 10 refs., 1 fig

Origin of complex fragments from 32S + natAg reaction at 37.5 A.MeV

International Nuclear Information System (INIS)

Benchekroun, D.; Cheynis, B.; Demeyer, A.; Gerlic, E.; Guinet, D.; Lautesse, P.; Lebreton, L.; Magda, M.T.; Stern, M.; Chabane, A.; Desesquelles, P.; Giorni, A.; Heuer, D.; Lleres, A.; Viano, J.B.

1996-08-01

Fragment emission from collisions of 32 S with nat Ag at 37.5 A.MeV has been studied with the 4π multidetector AMPHORA. Production of intermediate mass and heavy fragments as well as of light charged particles has been measured. The total charged particle multiplicity and polar angular distributions have been used to select various classes of collisions. Analysis of angular and energy distributions of fragments and light particles in central collisions indicates the formation of a hot source (excitation energy of ∼ 4.4 A.MeV) with an additional contribution from a preequilibrium process at more forward angles. Azimuthal angle correlations of He - Li, Li - Li, B - B, and C - C pairs have been used as a tool to study the origin of complex fragments. Data at backward angles are well described by considering a thermalized emitter with an angular momentum around 70 h and a fragment emission time of the order of 200 fm/c. A microscopic approach of BNV type confirms these emission times and angular momenta indicating the persistence of an incomplete fusion process responsible for the emission of complex fragments at backward angles

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes

Energy Technology Data Exchange (ETDEWEB)

Gastegger, Michael; Kauffmann, Clemens; Marquetand, Philipp, E-mail: philipp.marquetand@univie.ac.at [Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, Vienna (Austria); Behler, Jörg [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstraße 150, Bochum (Germany)

2016-05-21

Many approaches, which have been developed to express the potential energy of large systems, exploit the locality of the atomic interactions. A prominent example is the fragmentation methods in which the quantum chemical calculations are carried out for overlapping small fragments of a given molecule that are then combined in a second step to yield the system’s total energy. Here we compare the accuracy of the systematic molecular fragmentation approach with the performance of high-dimensional neural network (HDNN) potentials introduced by Behler and Parrinello. HDNN potentials are similar in spirit to the fragmentation approach in that the total energy is constructed as a sum of environment-dependent atomic energies, which are derived indirectly from electronic structure calculations. As a benchmark set, we use all-trans alkanes containing up to eleven carbon atoms at the coupled cluster level of theory. These molecules have been chosen because they allow to extrapolate reliable reference energies for very long chains, enabling an assessment of the energies obtained by both methods for alkanes including up to 10 000 carbon atoms. We find that both methods predict high-quality energies with the HDNN potentials yielding smaller errors with respect to the coupled cluster reference.

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes

International Nuclear Information System (INIS)

Gastegger, Michael; Kauffmann, Clemens; Marquetand, Philipp; Behler, Jörg

2016-01-01

Many approaches, which have been developed to express the potential energy of large systems, exploit the locality of the atomic interactions. A prominent example is the fragmentation methods in which the quantum chemical calculations are carried out for overlapping small fragments of a given molecule that are then combined in a second step to yield the system’s total energy. Here we compare the accuracy of the systematic molecular fragmentation approach with the performance of high-dimensional neural network (HDNN) potentials introduced by Behler and Parrinello. HDNN potentials are similar in spirit to the fragmentation approach in that the total energy is constructed as a sum of environment-dependent atomic energies, which are derived indirectly from electronic structure calculations. As a benchmark set, we use all-trans alkanes containing up to eleven carbon atoms at the coupled cluster level of theory. These molecules have been chosen because they allow to extrapolate reliable reference energies for very long chains, enabling an assessment of the energies obtained by both methods for alkanes including up to 10 000 carbon atoms. We find that both methods predict high-quality energies with the HDNN potentials yielding smaller errors with respect to the coupled cluster reference.

An Enumerative Combinatorics Model for Fragmentation Patterns in RNA Sequencing Provides Insights into Nonuniformity of the Expected Fragment Starting-Point and Coverage Profile.

Science.gov (United States)

Prakash, Celine; Haeseler, Arndt Von

2017-03-01

RNA sequencing (RNA-seq) has emerged as the method of choice for measuring the expression of RNAs in a given cell population. In most RNA-seq technologies, sequencing the full length of RNA molecules requires fragmentation into smaller pieces. Unfortunately, the issue of nonuniform sequencing coverage across a genomic feature has been a concern in RNA-seq and is attributed to biases for certain fragments in RNA-seq library preparation and sequencing. To investigate the expected coverage obtained from fragmentation, we develop a simple fragmentation model that is independent of bias from the experimental method and is not specific to the transcript sequence. Essentially, we enumerate all configurations for maximal placement of a given fragment length, F, on transcript length, T, to represent every possible fragmentation pattern, from which we compute the expected coverage profile across a transcript. We extend this model to incorporate general empirical attributes such as read length, fragment length distribution, and number of molecules of the transcript. We further introduce the fragment starting-point, fragment coverage, and read coverage profiles. We find that the expected profiles are not uniform and that factors such as fragment length to transcript length ratio, read length to fragment length ratio, fragment length distribution, and number of molecules influence the variability of coverage across a transcript. Finally, we explore a potential application of the model where, with simulations, we show that it is possible to correctly estimate the transcript copy number for any transcript in the RNA-seq experiment.

An experimental and numerical investigation into the single-fibre fragmentation test : stress transfer by a locally yielding matrix

NARCIS (Netherlands)

van den Heuvel, P.W.J.; Hogeweg, B.; Peijs, A.A.J.M.

1997-01-01

Single-fibre fragmentation tests on carbon/epoxy microcomposites were performed using carbon fibres with surface treatment levels varying from 0 to 200% of the commercial fibre surface treatment, i.e. 100%. Polarized light microscopy showed substantial local matrix yielding near the fibre-matrix

Dynamic polarization of radioactive nuclei

International Nuclear Information System (INIS)

Kiselev, Yu.F.; Lyuboshits, V.L.; )

2001-01-01

Radioactive nuclei, embedded into a frozen polarized proton target, atr proposed to polarize by means of some dynamic polarization methods. Angular distributions of γ-quanta emitted ny 22 Na(3 + ) in the cascade β-γ-radiation are calculated. It is shown that this distribution does not depend on the spin temperature sing at the Boltzmann distribution of populations among the Zeeman magnetic substates, whereas the tensor polarization of quadrupole nuclei, placed in the electric field of the crystal, causes the considerable sing dependence. The new method promises wide opportunities for the magnetic structure investigations as well as for the study of spin-spin interaction dynamics of rare nuclei in dielectrics. Physical-technical advantages and disadvantages of the given method are discussed for the polarization of heavy nuclei in the on-line implantation mode [ru

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

International Nuclear Information System (INIS)

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

1993-01-01

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

Fragmentation in DNA double-strand breaks

International Nuclear Information System (INIS)

Wei Zhiyong; Suzhou Univ., Suzhou; Zhang Lihui; Li Ming; Fan Wo; Xu Yujie

2005-01-01

DNA double strand breaks are important lesions induced by irradiations. Random breakage model or quantification supported by this concept is suitable to analyze DNA double strand break data induced by low LET radiation, but deviation from random breakage model is more evident in high LET radiation data analysis. In this work we develop a new method, statistical fragmentation model, to analyze the fragmentation process of DNA double strand breaks. After charged particles enter the biological cell, they produce ionizations along their tracks, and transfer their energies to the cells and break the cellular DNA strands into fragments. The probable distribution of the fragments is obtained under the condition in which the entropy is maximum. Under the approximation E≅E 0 + E 1 l + E 2 l 2 , the distribution functions are obtained as exp(αl + βl 2 ). There are two components, the one proportional to exp(βl 2 ), mainly contributes to the low mass fragment yields, the other component, proportional to exp(αl), decreases slowly as the mass of the fragments increases. Numerical solution of the constraint equations provides parameters α and β. Experimental data, especially when the energy deposition is higher, support the statistical fragmentation model. (authors)

FRAGSION: ultra-fast protein fragment library generation by IOHMM sampling.

Science.gov (United States)

Bhattacharya, Debswapna; Adhikari, Badri; Li, Jilong; Cheng, Jianlin

2016-07-01

Speed, accuracy and robustness of building protein fragment library have important implications in de novo protein structure prediction since fragment-based methods are one of the most successful approaches in template-free modeling (FM). Majority of the existing fragment detection methods rely on database-driven search strategies to identify candidate fragments, which are inherently time-consuming and often hinder the possibility to locate longer fragments due to the limited sizes of databases. Also, it is difficult to alleviate the effect of noisy sequence-based predicted features such as secondary structures on the quality of fragment. Here, we present FRAGSION, a database-free method to efficiently generate protein fragment library by sampling from an Input-Output Hidden Markov Model. FRAGSION offers some unique features compared to existing approaches in that it (i) is lightning-fast, consuming only few seconds of CPU time to generate fragment library for a protein of typical length (300 residues); (ii) can generate dynamic-size fragments of any length (even for the whole protein sequence) and (iii) offers ways to handle noise in predicted secondary structure during fragment sampling. On a FM dataset from the most recent Critical Assessment of Structure Prediction, we demonstrate that FGRAGSION provides advantages over the state-of-the-art fragment picking protocol of ROSETTA suite by speeding up computation by several orders of magnitude while achieving comparable performance in fragment quality. Source code and executable versions of FRAGSION for Linux and MacOS is freely available to non-commercial users at http://sysbio.rnet.missouri.edu/FRAGSION/ It is bundled with a manual and example data. chengji@missouri.edu Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

The linearly scaling 3D fragment method for large scale electronic structure calculations

Energy Technology Data Exchange (ETDEWEB)

Zhao Zhengji [National Energy Research Scientific Computing Center (NERSC) (United States); Meza, Juan; Shan Hongzhang; Strohmaier, Erich; Bailey, David; Wang Linwang [Computational Research Division, Lawrence Berkeley National Laboratory (United States); Lee, Byounghak, E-mail: ZZhao@lbl.go [Physics Department, Texas State University (United States)

2009-07-01

The linearly scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method for large-scale nano material simulations. It is a divide-and-conquer approach with a novel patching scheme that effectively cancels out the artificial boundary effects, which exist in all divide-and-conquer schemes. This method has made ab initio simulations of thousand-atom nanosystems feasible in a couple of hours, while retaining essentially the same accuracy as the direct calculation methods. The LS3DF method won the 2008 ACM Gordon Bell Prize for algorithm innovation. Our code has reached 442 Tflop/s running on 147,456 processors on the Cray XT5 (Jaguar) at OLCF, and has been run on 163,840 processors on the Blue Gene/P (Intrepid) at ALCF, and has been applied to a system containing 36,000 atoms. In this paper, we will present the recent parallel performance results of this code, and will apply the method to asymmetric CdSe/CdS core/shell nanorods, which have potential applications in electronic devices and solar cells.

Transplantation of storm-generated coral fragments to enhance Caribbean coral reefs: A successful method but not a solution

Directory of Open Access Journals (Sweden)

Virginia H. Garrison

2012-03-01

Full Text Available In response to dramatic losses of reef-building corals and ongoing lack of recovery, a small-scale coral transplant project was initiated in the Caribbean (U.S. Virgin Islands in 1999 and was followed for 12 years. The primary objectives were to (1 identify a source of coral colonies for transplantation that would not result in damage to reefs, (2 test the feasibility of transplanting storm-generated coral fragments, and (3 develop a simple, inexpensive method for transplanting fragments that could be conducted by the local community. The ultimate goal was to enhance abundance of threatened reef-building species on local reefs. Storm-produced coral fragments of two threatened reef-building species [Acropora palmata and A. cervicornis (Acroporidae] and another fast-growing species [Porites porites (Poritidae] were collected from environments hostile to coral fragment survival and transplanted to degraded reefs. Inert nylon cable ties were used to attach transplanted coral fragments to dead coral substrate. Survival of 75 reference colonies and 60 transplants was assessed over 12 years. Only 9% of colonies were alive after 12 years: no A. cervicornis; 3% of A. palmata transplants and 18% of reference colonies; and 13% of P. porites transplants and 7% of reference colonies. Mortality rates for all species were high and were similar for transplant and reference colonies. Physical dislodgement resulted in the loss of 56% of colonies, whereas 35% died in place. Only A. palmata showed a difference between transplant and reference colony survival and that was in the first year only. Location was a factor in survival only for A. palmata reference colonies and after year 10. Even though the tested methods and concepts were proven effective in the field over the 12-year study, they do not present a solution. No coral conservation strategy will be effective until underlying intrinsic and/or extrinsic factors driving high mortality rates are understood and

Searching Fragment Spaces with feature trees.

Science.gov (United States)

Lessel, Uta; Wellenzohn, Bernd; Lilienthal, Markus; Claussen, Holger

2009-02-01

Virtual combinatorial chemistry easily produces billions of compounds, for which conventional virtual screening cannot be performed even with the fastest methods available. An efficient solution for such a scenario is the generation of Fragment Spaces, which encode huge numbers of virtual compounds by their fragments/reagents and rules of how to combine them. Similarity-based searches can be performed in such spaces without ever fully enumerating all virtual products. Here we describe the generation of a huge Fragment Space encoding about 5 * 10(11) compounds based on established in-house synthesis protocols for combinatorial libraries, i.e., we encode practically evaluated combinatorial chemistry protocols in a machine readable form, rendering them accessible to in silico search methods. We show how such searches in this Fragment Space can be integrated as a first step in an overall workflow. It reduces the extremely huge number of virtual products by several orders of magnitude so that the resulting list of molecules becomes more manageable for further more elaborated and time-consuming analysis steps. Results of a case study are presented and discussed, which lead to some general conclusions for an efficient expansion of the chemical space to be screened in pharmaceutical companies.

Polarization switching detection method using a ferroelectric liquid crystal for dichroic atomic vapor laser lock frequency stabilization techniques.

Science.gov (United States)

Dudzik, Grzegorz; Rzepka, Janusz; Abramski, Krzysztof M

2015-04-01

We present a concept of the polarization switching detection method implemented for frequency-stabilized lasers, called the polarization switching dichroic atomic vapor laser lock (PSDAVLL) technique. It is a combination of the well-known dichroic atomic vapor laser lock method for laser frequency stabilization with a synchronous detection system based on the surface-stabilized ferroelectric liquid crystal (SSFLC).The SSFLC is a polarization switch and quarter wave-plate component. This technique provides a 9.6 dB better dynamic range ratio (DNR) than the well-known two-photodiode detection configuration known as the balanced polarimeter. This paper describes the proposed method used practically in the VCSEL laser frequency stabilization system. The applied PSDAVLL method has allowed us to obtain a frequency stability of 2.7×10⁻⁹ and a reproducibility of 1.2×10⁻⁸, with a DNR of detected signals of around 81 dB. It has been shown that PSDAVLL might be successfully used as a method for spectra-stable laser sources.

Revisiting the Lund Fragmentation Model

International Nuclear Information System (INIS)

Andersson, B.; Nilsson, A.

1992-10-01

We present a new method to implement the Lund Model fragmentation distributions for multi-gluon situations. The method of Sjoestrand, implemented in the well-known Monte Carlo simulation program JETSET, is robust and direct and according to his findings there are no observable differences between different ways to implement his scheme. His method can be described as a space-time method because the breakup proper time plays a major role. The method described in this paper is built on energy-momentum space methods. We make use of the χ-curve, which is defined directly from the energy momentum vectors of the partons. We have shown that the χ-curve describes the breakup properties and the final state energy momentum distributions in the mean. We present a method to find the variations around the χ-curve, which also implements the basic Lund Model fragmentation distributions (the area-law and the corresponding iterative cascade). We find differences when comparing the corresponding Monte Carlo implementation REVJET to the JETSET distributions inside the gluon jets. (au)

Assessing the composition of fragmented agglutinated foraminiferal assemblages in ancient sediments: comparison of counting and area-based methods in Famennian samples (Late Devonian)

Science.gov (United States)

Girard, Catherine; Dufour, Anne-Béatrice; Charruault, Anne-Lise; Renaud, Sabrina

2018-01-01

Benthic foraminifera have been used as proxies for various paleoenvironmental variables such as food availability, carbon flux from surface waters, microhabitats, and indirectly water depth. Estimating assemblage composition based on morphotypes, as opposed to genus- or species-level identification, potentially loses important ecological information but opens the way to the study of ancient time periods. However, the ability to accurately constrain benthic foraminiferal assemblages has been questioned when the most abundant foraminifera are fragile agglutinated forms, particularly prone to fragmentation. Here we test an alternate method for accurately estimating the composition of fragmented assemblages. The cumulated area per morphotype method is assessed, i.e., the sum of the area of all tests or fragments of a given morphotype in a sample. The percentage of each morphotype is calculated as a portion of the total cumulated area. Percentages of different morphotypes based on counting and cumulated area methods are compared one by one and analyzed using principal component analyses, a co-inertia analysis, and Shannon diversity indices. Morphotype percentages are further compared to an estimate of water depth based on microfacies description. Percentages of the morphotypes are not related to water depth. In all cases, counting and cumulated area methods deliver highly similar results, suggesting that the less time-consuming traditional counting method may provide robust estimates of assemblages. The size of each morphotype may deliver paleobiological information, for instance regarding biomass, but should be considered carefully due to the pervasive issue of fragmentation.

Jet fragmentation

International Nuclear Information System (INIS)

Saxon, D.H.

1985-10-01

The paper reviews studies on jet fragmentation. The subject is discussed under the topic headings: fragmentation models, charged particle multiplicity, bose-einstein correlations, identified hadrons in jets, heavy quark fragmentation, baryon production, gluon and quark jets compared, the string effect, and two successful models. (U.K.)

Review of polarized ammonium target

International Nuclear Information System (INIS)

Matsuda, Tatsuo

1987-01-01

Recently, ammonia (NH 3 ) and deutron ammonia (ND 3 ), instead of conventional alcohol substances, have been used more frequently as a polarized target substance for experiments of polarization at high energy regions. This article reviews major features of the polarized (deutron) ammonia targets. The dynamic nuclear polarization (DNT) method is widely used in high energy polarization experiments. While only a low polarization degree of hydrogen nucleus of 1.7 percent can be obtained by the Brute force method, DNP can produce polarization as high as ∼ 90 percent (2.5 T, ∼ 200 mK). In 1979, ammonia was irradiated with radiations to form NH 2 free radicals, resulting in the achievement of a high polarization degree of greater than 90 percent (hydrogen). Since then, ammonia and deutron ammonia have increasingly been replacing alcohols including butanol. Irradiation of a target substance with radiations destroys the structure of the substance, leading to a decrease in polarization degree. However, ammonia produces unpaired electrons as a result of irradiation, allowing it to be highly resistant to radiation. This report also present some study results, including observations on effects of radiation on the polarization degree of a target, effects of annealing, and polarization of 14 N. A process for producing an ammonia target is also described. (Nogami, K.)

Flow cytometric method for measuring chromatin fragmentation in fixed sperm from yellow perch (Perca flavescens).

Science.gov (United States)

Jenkins, J A; Draugelis-Dale, R O; Pinkney, A E; Iwanowicz, L R; Blazer, V S

2015-03-15

Declining harvests of yellow perch, Perca flavescens, in urbanized watersheds of Chesapeake Bay have prompted investigations of their reproductive fitness. The purpose of this study was to establish a flow cytometric technique for DNA analysis of fixed samples sent from the field to provide reliable gamete quality measurements. Similar to the sperm chromatin structure assay, measures were made on the susceptibility of nuclear DNA to acid-induced denaturation, but used fixed rather than live or thawed cells. Nuclei were best exposed to the acid treatment for 1 minute at 37 °C followed by the addition of cold (4 °C) propidium iodide staining solution before flow cytometry. The rationale for protocol development is presented graphically through cytograms. Field results collected in 2008 and 2009 revealed DNA fragmentation up to 14.5%. In 2008, DNA fragmentation from the more urbanized watersheds was significantly greater than from reference sites (P = 0.026) and in 2009, higher percentages of haploid testicular cells were noted from the less urbanized watersheds (P = 0.032) indicating better reproductive condition at sites with less urbanization. For both years, total and progressive live sperm motilities by computer-assisted sperm motion analysis ranged from 19.1% to 76.5%, being significantly higher at the less urbanized sites (P < 0.05). This flow cytometric method takes advantage of the propensity of fragmented DNA to be denatured under standard conditions, or 1 minute at 37 °C with 10% buffered formalin-fixed cells. The study of fixed sperm makes possible the restrospective investigation of germplasm fragmentation, spermatogenic ploidy patterns, and chromatin compaction levels from samples translocated over distance and time. The protocol provides an approach that can be modified for other species across taxa. Published by Elsevier Inc.

Longitudinal {lambda} and anti {lambda} polarization at the COMPASS experiment

Energy Technology Data Exchange (ETDEWEB)

Kang, Donghee

2007-09-15

At the COMPASS experiment at CERN {lambda} and anti {lambda} particles are produced in deep inelastic scattering (DIS) processes with high statistics. The main focus of the research is the understanding of the spin transfer mechanism from quarks to hadrons through the fragmentation process by utilizing the longitudinal {lambda} and anti {lambda} polarization. The result of the spin transfer provides useful information to test different model predictions which describe spin effects in hyperon production and the quark-antiquark asymmetry of the nucleon and hyperon. The {lambda} and anti {lambda} polarization are determined by measuring the acceptance corrected angular distribution of its decay products. A Monte Carlo simulation is used to correct the acceptance of the COMPASS spectrometer. In this work, preliminary results from data collected in the current fragmentation region during 2002-2004 are presented. A significantly positive average spin transfer of anti {lambda} is found to be equal to C{sub LL}=+0.232{+-}0.039(stat.){+-}0.022(sys.), while the spin transfer of lambda is compatible with zero within the statistical accuracy. The dependences of the spin transfer on various kinematic variables are also presented. (orig.)

Longitudinal Λ and anti Λ polarization at the COMPASS experiment

International Nuclear Information System (INIS)

Kang, Donghee

2007-09-01

At the COMPASS experiment at CERN Λ and anti Λ particles are produced in deep inelastic scattering (DIS) processes with high statistics. The main focus of the research is the understanding of the spin transfer mechanism from quarks to hadrons through the fragmentation process by utilizing the longitudinal Λ and anti Λ polarization. The result of the spin transfer provides useful information to test different model predictions which describe spin effects in hyperon production and the quark-antiquark asymmetry of the nucleon and hyperon. The Λ and anti Λ polarization are determined by measuring the acceptance corrected angular distribution of its decay products. A Monte Carlo simulation is used to correct the acceptance of the COMPASS spectrometer. In this work, preliminary results from data collected in the current fragmentation region during 2002-2004 are presented. A significantly positive average spin transfer of anti Λ is found to be equal to C LL =+0.232±0.039(stat.)±0.022(sys.), while the spin transfer of lambda is compatible with zero within the statistical accuracy. The dependences of the spin transfer on various kinematic variables are also presented. (orig.)

The polarization of fast neutrons

International Nuclear Information System (INIS)

Talov, V.V.

2000-01-01

The present work is the review of polarization of fast neutrons and methods of polarization analysis. This also includes information about polarization of fast neutrons from first papers, which described polarization in the D(d,n) 3 He, 7 Li(p,n) 7 Be, and T(p,n) 3 He reactions. (authors)

Creation of a longitudinally polarized subwavelength hotspot with an ultra-thin planar lens: vectorial Rayleigh–Sommerfeld method

International Nuclear Information System (INIS)

Ye, Huapeng; Qiu, Cheng-Wei; Huang, Kun; Yeo, Swee Ping; Teng, Jinghua; Luk’yanchuk, Boris

2013-01-01

This letter shows how a longitudinally polarized hotspot can be created by a planar ultra-thin lens that beats the diffraction limit. On the imaging plane, a subwavelength optical resolution 0.39λ with almost purely longitudinal electric component has been demonstrated in air ambient. This novel paradigm addresses simultaneously both longitudinal polarization and deep sub-diffraction imaging, by a planar lens composed of ultra-thin opaque concentric annuli. The vectorial Rayleigh–Sommerfeld (VRS) approach, offering the advantage of significant reduction in computation, has been developed for a particular optimization of a flat lens with full control of polarization. Empowered by the robustness of VRS in dealing with polarization states, the proposed roadmap may be universally and efficiently integrated with other optimization algorithms to design super-resolution imaging with controlled polarization states at any wavelength without luminescence of the object. The lens, which is empowered by the proposed method, opens an avenue for the first time toward a highly integrated imaging system with advanced functionalities in far-field super-imaging, tailored polarization states and flat ultra-thin geometry simultaneously. (letter)

An investigation of polarized atomic photofragments using the ion imaging technique

Energy Technology Data Exchange (ETDEWEB)

Bracker, A.S.

1997-12-01

This thesis describes measurement and analysis of the recoil angle dependence of atomic photofragment polarization (atomic v-J correlation). This property provides information on the electronic rearrangement which occurs during molecular photodissociation. Chapter 1 introduces concepts of photofragment vector correlations and reviews experimental and theoretical progress in this area. Chapter 2 described the photofragment ion imaging technique, which the author has used to study the atomic v-J correlation in chlorine and ozone dissociation. Chapter 3 outlines a method for isolating and describing the contribution to the image signal which is due exclusively to angular momentum alignment. Ion imaging results are presented and discussed in Chapter 4. Chapter 5 discusses a different set of experiments on the three-fragment dissociation of azomethane. 122 refs.

Missing Fragments: Detecting Cooperative Binding in Fragment-Based Drug Design

Science.gov (United States)

2012-01-01

The aim of fragment-based drug design (FBDD) is to identify molecular fragments that bind to alternate subsites within a given binding pocket leading to cooperative binding when linked. In this study, the binding of fragments to human phenylethanolamine N-methyltransferase is used to illustrate how (a) current protocols may fail to detect fragments that bind cooperatively, (b) theoretical approaches can be used to validate potential hits, and (c) apparent false positives obtained when screening against cocktails of fragments may in fact indicate promising leads. PMID:24900472

Determining Polarities Of Distant Lightning Strokes

Science.gov (United States)

Blakeslee, Richard J.; Brook, Marx

1990-01-01

Method for determining polarities of lightning strokes more than 400 km away. Two features of signal from each stroke correlated. New method based on fact each stroke observed thus far for which polarity determined unambiguously, initial polarity of tail same as polarity of initial deflection before initial-deflection signal altered by propagation effects. Receiving station equipped with electric-field-change antenna coupled to charge amplifier having time constant of order of 1 to 10 seconds. Output of amplifier fed to signal-processing circuitry, which determines initial polarity of tail.

DNA fragments assembly based on nicking enzyme system.

Directory of Open Access Journals (Sweden)

Rui-Yan Wang

Full Text Available A couple of DNA ligation-independent cloning (LIC methods have been reported to meet various requirements in metabolic engineering and synthetic biology. The principle of LIC is the assembly of multiple overlapping DNA fragments by single-stranded (ss DNA overlaps annealing. Here we present a method to generate single-stranded DNA overlaps based on Nicking Endonucleases (NEases for LIC, the method was termed NE-LIC. Factors related to cloning efficiency were optimized in this study. This NE-LIC allows generating 3'-end or 5'-end ss DNA overlaps of various lengths for fragments assembly. We demonstrated that the 10 bp/15 bp overlaps had the highest DNA fragments assembling efficiency, while 5 bp/10 bp overlaps showed the highest efficiency when T4 DNA ligase was added. Its advantage over Sequence and Ligation Independent Cloning (SLIC and Uracil-Specific Excision Reagent (USER was obvious. The mechanism can be applied to many other LIC strategies. Finally, the NEases based LIC (NE-LIC was successfully applied to assemble a pathway of six gene fragments responsible for synthesizing microbial poly-3-hydroxybutyrate (PHB.

Evaluation and analysis of geological condition of in-situ fragmentation leaching uranium

International Nuclear Information System (INIS)

Yang Jianming; Tan Kaixuan; Huang Xiaonai

2003-01-01

The ore geological condition, hydrogeological condition, engineering geological condition and technological mineralogical character of in-situ fragmentation leaching uranium are analyzed, and it is considered that the implementation of in-situ fragmentation leaching uranium technology is decided by different geological factor. Previously prospecting and geological condition evaluation of uranium ore is based on traditional mining method. If in-situ fragmentation leaching uranium method is adopted, one must re-evaluate previously prospected deposits before they are mined, or one must evaluate new prospecting deposits according to geological conditions of in-situ fragmentation leaching uranium method. The feasibility evaluation method of uranium deposit by in-situ fragmentation leaching uranium put forward by B. N. Mociniets is introducd, and it is considered that B. N. Mociniets method has guidable significance for geological condition evaluation before uranium deposits are mined. A feasibility study is done by applying B. N. Mociniets method to a uranium deposit. (authors)

Simulations of High Speed Fragment Trajectories

Science.gov (United States)

Yeh, Peter; Attaway, Stephen; Arunajatesan, Srinivasan; Fisher, Travis

2017-11-01

Flying shrapnel from an explosion are capable of traveling at supersonic speeds and distances much farther than expected due to aerodynamic interactions. Predicting the trajectories and stable tumbling modes of arbitrary shaped fragments is a fundamental problem applicable to range safety calculations, damage assessment, and military technology. Traditional approaches rely on characterizing fragment flight using a single drag coefficient, which may be inaccurate for fragments with large aspect ratios. In our work we develop a procedure to simulate trajectories of arbitrary shaped fragments with higher fidelity using high performance computing. We employ a two-step approach in which the force and moment coefficients are first computed as a function of orientation using compressible computational fluid dynamics. The force and moment data are then input into a six-degree-of-freedom rigid body dynamics solver to integrate trajectories in time. Results of these high fidelity simulations allow us to further understand the flight dynamics and tumbling modes of a single fragment. Furthermore, we use these results to determine the validity and uncertainty of inexpensive methods such as the single drag coefficient model.

Fragment-assisted hit investigation involving integrated HTS and fragment screening: Application to the identification of phosphodiesterase 10A (PDE10A) inhibitors.

Science.gov (United States)

Varnes, Jeffrey G; Geschwindner, Stefan; Holmquist, Christopher R; Forst, Janet; Wang, Xia; Dekker, Niek; Scott, Clay W; Tian, Gaochao; Wood, Michael W; Albert, Jeffrey S

2016-01-01

Fragment-based drug design (FBDD) relies on direct elaboration of fragment hits and typically requires high resolution structural information to guide optimization. In fragment-assisted drug discovery (FADD), fragments provide information to guide selection and design but do not serve as starting points for elaboration. We describe FADD and high-throughput screening (HTS) campaign strategies conducted in parallel against PDE10A where fragment hit co-crystallography was not available. The fragment screen led to prioritized fragment hits (IC50's ∼500μM), which were used to generate a hypothetical core scaffold. Application of this scaffold as a filter to HTS output afforded a 4μM hit, which, after preparation of a small number of analogs, was elaborated into a 16nM lead. This approach highlights the strength of FADD, as fragment methods were applied despite the absence of co-crystallographical information to efficiently identify a lead compound for further optimization. Copyright © 2015 Elsevier Ltd. All rights reserved.

Fragment-based drug discovery and protein–protein interactions

Directory of Open Access Journals (Sweden)

Turnbull AP

2014-09-01

Full Text Available Andrew P Turnbull,1 Susan M Boyd,2 Björn Walse31CRT Discovery Laboratories, Department of Biological Sciences, Birkbeck, University of London, London, UK; 2IOTA Pharmaceuticals Ltd, Cambridge, UK; 3SARomics Biostructures AB, Lund, SwedenAbstract: Protein–protein interactions (PPIs are involved in many biological processes, with an estimated 400,000 PPIs within the human proteome. There is significant interest in exploiting the relatively unexplored potential of these interactions in drug discovery, driven by the need to find new therapeutic targets. Compared with classical drug discovery against targets with well-defined binding sites, developing small-molecule inhibitors against PPIs where the contact surfaces are frequently more extensive and comparatively flat, with most of the binding energy localized in “hot spots”, has proven far more challenging. However, despite the difficulties associated with targeting PPIs, important progress has been made in recent years with fragment-based drug discovery playing a pivotal role in improving their tractability. Computational and empirical approaches can be used to identify hot-spot regions and assess the druggability and ligandability of new targets, whilst fragment screening campaigns can detect low-affinity fragments that either directly or indirectly perturb the PPI. Once fragment hits have been identified and confirmed using biochemical and biophysical approaches, three-dimensional structural data derived from nuclear magnetic resonance or X-ray crystallography can be used to drive medicinal chemistry efforts towards the development of more potent inhibitors. A small-scale comparison presented in this review of “standard” fragments with those targeting PPIs has revealed that the latter tend to be larger, be more lipophilic, and contain more polar (acid/base functionality, whereas three-dimensional descriptor data indicate that there is little difference in their three

NMR screening in fragment-based drug design: a practical guide.

Science.gov (United States)

Kim, Hai-Young; Wyss, Daniel F

2015-01-01

Fragment-based drug design (FBDD) comprises both fragment-based screening (FBS) to find hits and elaboration of these hits to lead compounds. Typical fragment hits have lower molecular weight (FBDD since it identifies and localizes the binding site of weakly interacting hits on the target protein. Here we describe ligand-based NMR methods for hit identification from fragment libraries and for functional cross-validation of primary hits.

Generating highly polarized nuclear spins in solution using dynamic nuclear polarization

DEFF Research Database (Denmark)

Wolber, J.; Ellner, F.; Fridlund, B.

2004-01-01

A method to generate strongly polarized nuclear spins in solution has been developed, using Dynamic Nuclear Polarization (DNP) at a temperature of 1.2K, and at a field of 3.354T, corresponding to an electron spin resonance frequency of 94GHz. Trityl radicals are used to directly polarize 13C...... and other low-γ nuclei. Subsequent to the DNP process, the solid sample is dissolved rapidly with a warm solvent to create a solution of molecules with highly polarized nuclear spins. Two main applications are proposed: high-resolution liquid state NMR with enhanced sensitivity, and the use...

Labeling and stability of radiolabeled antibody fragments by a direct 99mTc-labeling method

International Nuclear Information System (INIS)

Pak, K.Y.; Nedelman, M.A.; Tam, S.H.; Wilson, E.; Daddona, P.E.

1992-01-01

The in vitro labeling and stability of 99m Tc-labeled antibody Fab' fragments prepared by a direct labeling technique were evaluated. Eight antibody fragments derived from murine IgG1 (N = 5), IgG2a (N = 2) and IgG3 (N = 1) isotypes were labeled with a preformed 99m Tc-D-glucarate complex. No loss of radioactivity incorporation was observed for all the 99m Tc-labeled antibody fragments after 24 h incubation at 37 o C. 99m Tc-labeled antibody fragments (IgG1, N = 2; IgG2a, n = 2; IgG3, N = 1) were stable upon challenge with DTPA, EDTA or acidic pH. Using the affinity chromatography technique, two of the 99m Tc-labeled antibody fragments displayed no loss of immunoreactivity after prolonged incubation in phosphate buffer up to 24 h at 37 o C. Bonding between 99m Tc and antibody fragments was elucidated by challenging with a diamide ditholate (N 2 S 2 ) compound. The Fab' with IgG2a isotype displayed tighter binding to 99m Tc in comparison to Fab' from IgG1 and IgG3 isotype in N 2 S 2 challenge and incubation with human plasma. The in vivo biodistribution of five 99m Tc-labeled fragments were evaluated in normal mice. (Author)

A Simple yet Accurate Method for Students to Determine Asteroid Rotation Periods from Fragmented Light Curve Data

Science.gov (United States)

Beare, R. A.

2008-01-01

Professional astronomers use specialized software not normally available to students to determine the rotation periods of asteroids from fragmented light curve data. This paper describes a simple yet accurate method based on Microsoft Excel[R] that enables students to find periods in asteroid light curve and other discontinuous time series data of…

Sin$\\phi$ azimuthal asymmetry in semi-inclusive electroproduction on longitudinally polarized nucleon

CERN Document Server

Oganessian, K.A.; Bianchi, N.; Kotzinian, A.M.

1998-01-01

We investigate the $sin \\phi$ azimuthal asymmetry in the semi-inclusive deep-inelastic lepton scattering off longitudinally polarized nucleon target arising from the time reversal odd structures. The order 1/Q contributions of the leading twist and twist-three distribution and fragmentation functions to that asymmetry for the certain kinematical conditions are numerically estimated.

A probabilistic fragment-based protein structure prediction algorithm.

Directory of Open Access Journals (Sweden)

David Simoncini

Full Text Available Conformational sampling is one of the bottlenecks in fragment-based protein structure prediction approaches. They generally start with a coarse-grained optimization where mainchain atoms and centroids of side chains are considered, followed by a fine-grained optimization with an all-atom representation of proteins. It is during this coarse-grained phase that fragment-based methods sample intensely the conformational space. If the native-like region is sampled more, the accuracy of the final all-atom predictions may be improved accordingly. In this work we present EdaFold, a new method for fragment-based protein structure prediction based on an Estimation of Distribution Algorithm. Fragment-based approaches build protein models by assembling short fragments from known protein structures. Whereas the probability mass functions over the fragment libraries are uniform in the usual case, we propose an algorithm that learns from previously generated decoys and steers the search toward native-like regions. A comparison with Rosetta AbInitio protocol shows that EdaFold is able to generate models with lower energies and to enhance the percentage of near-native coarse-grained decoys on a benchmark of [Formula: see text] proteins. The best coarse-grained models produced by both methods were refined into all-atom models and used in molecular replacement. All atom decoys produced out of EdaFold's decoy set reach high enough accuracy to solve the crystallographic phase problem by molecular replacement for some test proteins. EdaFold showed a higher success rate in molecular replacement when compared to Rosetta. Our study suggests that improving low resolution coarse-grained decoys allows computational methods to avoid subsequent sampling issues during all-atom refinement and to produce better all-atom models. EdaFold can be downloaded from http://www.riken.jp/zhangiru/software.html [corrected].

Method to locate the polar cap boundary in the nightside ionosphere and application to a substorm event

Directory of Open Access Journals (Sweden)

A. T. Aikio

2006-08-01

Full Text Available In this paper we describe a new method to be used for the polar cap boundary (PCB determination in the nightside ionosphere by using the EISCAT Svalbard radar (ESR field-aligned measurements by the 42-m antenna and southward directed low-elevation measurements by the ESR 32 m antenna or northward directed low-elevation measurements by the EISCAT VHF radar at Tromsø. The method is based on increased electron temperature (Te caused by precipitating particles on closed field lines. Since the Svalbard field-aligned measurement provides the reference polar cap Te height profile, the method can be utilised only when the PCB is located between Svalbard and the mainland. Comparison with the Polar UVI images shows that the radar-based method is generally in agreement with the PAE (poleward auroral emission boundary from Polar UVI. The new technique to map the polar cap boundary was applied to a substorm event on 6 November 2002. Simultaneous measurements by the MIRACLE magnetometers enabled us to put the PCB location in the framework of ionospheric electrojets. During the substorm growth phase, the polar cap expands and the region of the westward electrojet shifts gradually more apart from the PCB. The substorm onset takes place deep within the region of closed magnetic field region, separated by about 6–7° in latitude from the PCB in the ionosphere. We interpret the observations in the framework of the near-Earth neutral line (NENL model of substorms. After the substorm onset, the reconnection at the NENL reaches within 3 min the open-closed field line boundary and then the PCB moves poleward together with the poleward boundary of the substorm current wedge. The poleward expansion occurs in the form of individual bursts, which are separated by 2–10 min, indicating that the reconnection in the magnetotail neutral line is impulsive. The poleward expansions of the PCB are followed by latitude dispersed intensifications in the westward electrojet

Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.

Science.gov (United States)

Huschmann, Franziska U; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S; Mueller, Uwe

2016-05-01

Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein-ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin-fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity.

Structures of endothiapepsin–fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library

Science.gov (United States)

Huschmann, Franziska U.; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S.; Mueller, Uwe

2016-01-01

Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein–ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin–fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity. PMID:27139825

Study by polarized muon

International Nuclear Information System (INIS)

Yamazaki, Toshimitsu

1977-01-01

Experiments by using polarized muon beam are reported. The experiments were performed at Berkeley, U.S.A., and at Vancouver, Canada. The muon spin rotation is a useful method for the study of the spin polarization of conductive electrons in paramagnetic Pd metal. The muon Larmor frequency and the relaxation time can be obtained by measuring the time distribution of decay electrons of muon-electron process. The anomalous depolarization of negative muon spin rotation in the transitional metal was seen. The circular polarization of the negative muon X-ray was measured to make clear this phenomena. The experimental results show that the anomalous depolarization is caused at the 1-S-1/2 state. For the purpose to obtain the strong polarization of negative muon, a method of artificial polarization is proposed, and the test experiments are in progress. The study of the hyperfine structure of mu-mesic atoms is proposed. The muon capture rate was studied systematically. (Kato, T.)

Polarizing matter and antimatter: A new method. Final report

International Nuclear Information System (INIS)

Onel, Y.

1994-12-01

Several years ago a self-polarization effect for stored (anti-)protons and ions was investigated theoretically. The effect is based on the well-known Stern-Gerlach effect in gradient fields. The aim of the ongoing measurements at the Indiana University Cyclotron Facility (IUCF) is to verify experimentally the various assumptions on which this effect is based. The final goal is to demonstrate this new polarization effect. The proposed effect could be a powerful tool to produce polarized stored hadron beams both in the low-energy range and at SSC and LHC energies. In this progress report the authors will describe the progress in three parts: (A) experimental work at IUCF Cooler Ring; (B) the extensive computer simulations of the spin stability for the IUCF Cooler Ring; and (C) theoretical studies

Electron scattering with polarized targets at TESLA

International Nuclear Information System (INIS)

Anselmino, M.; Aschenauer, E.C.; Belostotski, S.

2000-11-01

Measurements of polarized electron-nucleon scattering can be realized at the TESLA linear collider facility with projected luminosities that are about two orders of magnitude higher than those expected of other experiments at comparable energies. Longitudinally polarized electrons, accelerated as a small fraction of the total current in the e + arm of TESLA, can be directed onto a solid state target that may be either longitudinally or transversely polarized. A large variety of polarized parton distribution and fragmentation functions can be determined with unprecedented accuracy, many of them for the first time. A main goal of the experiment is the precise measurement of the x- and Q 2 -dependence of the experimentally totally unknown quark transversity distributions that will complete the information on the nucleon's quark spin structure as relevant for high energy processes. Comparing their Q 2 -evolution to that of the corresponding helicity distributions constitutes an important precision test of the predictive power of QCD in the spin sector. Measuring transversity distributions and tensor charges allows access to the hitherto unmeasured chirally odd operators in QCD which are of great importance to understand the role of chiral symmetry. The possibilities of using unpolarized targets and of experiments with a real photon beam turn TESLA-N into a versatile next-generation facility at the intersection of particle and nuclear physics. (orig.)

Towards novel therapeutics for HIV through fragment-based screening and drug design.

Science.gov (United States)

Tiefendbrunn, Theresa; Stout, C David

2014-01-01

Fragment-based drug discovery has been applied with varying levels of success to a number of proteins involved in the HIV (Human Immunodeficiency Virus) life cycle. Fragment-based approaches have led to the discovery of novel binding sites within protease, reverse transcriptase, integrase, and gp41. Novel compounds that bind to known pockets within CCR5 have also been identified via fragment screening, and a fragment-based approach to target the TAR-Tat interaction was explored. In the context of HIV-1 reverse transcriptase (RT), fragment-based approaches have yielded fragment hits with mid-μM activity in an in vitro activity assay, as well as fragment hits that are active against drug-resistant variants of RT. Fragment-based drug discovery is a powerful method to elucidate novel binding sites within proteins, and the method has had significant success in the context of HIV proteins.

Towards a population synthesis model of self-gravitating disc fragmentation and tidal downsizing II: the effect of fragment-fragment interactions

Science.gov (United States)

Forgan, D. H.; Hall, C.; Meru, F.; Rice, W. K. M.

2018-03-01

It is likely that most protostellar systems undergo a brief phase where the protostellar disc is self-gravitating. If these discs are prone to fragmentation, then they are able to rapidly form objects that are initially of several Jupiter masses and larger. The fate of these disc fragments (and the fate of planetary bodies formed afterwards via core accretion) depends sensitively not only on the fragment's interaction with the disc, but also with its neighbouring fragments. We return to and revise our population synthesis model of self-gravitating disc fragmentation and tidal downsizing. Amongst other improvements, the model now directly incorporates fragment-fragment interactions while the disc is still present. We find that fragment-fragment scattering dominates the orbital evolution, even when we enforce rapid migration and inefficient gap formation. Compared to our previous model, we see a small increase in the number of terrestrial-type objects being formed, although their survival under tidal evolution is at best unclear. We also see evidence for disrupted fragments with evolved grain populations - this is circumstantial evidence for the formation of planetesimal belts, a phenomenon not seen in runs where fragment-fragment interactions are ignored. In spite of intense dynamical evolution, our population is dominated by massive giant planets and brown dwarfs at large semimajor axis, which direct imaging surveys should, but only rarely, detect. Finally, disc fragmentation is shown to be an efficient manufacturer of free-floating planetary mass objects, and the typical multiplicity of systems formed via gravitational instability will be low.

CT image reconstruction of steel pipe section from few projections using the method of rotating polar-coordinate

International Nuclear Information System (INIS)

Peng Shuaijun; Wu Zhifang

2008-01-01

Fast online inspection in steel pipe production is a big challenge. Radiographic CT imaging technology, a high performance non-destructive testing method, is quite appropriate for inspection and quality control of steel pipes. The method of rotating polar-coordinate is used to reconstruct the steel pipe section from few projections with the purpose of inspecting it online. It reduces the projection number needed and the data collection time, and accelerates the reconstruction algorithm and saves the inspection time evidently. The results of simulation experiment and actual experiment indicate that the image quality and reconstruction time of rotating polar-coordinate method meet the requirements of inspecting the steel tube section online basically. The study is of some theoretical significance and the method is expected to be widely used in practice. (authors)

Transplantation of storm-generated coral fragments to enhance Caribbean coral reefs: A successful method but not a solution

Science.gov (United States)

Garrison, Virginia H.; Ward, Greg A.

2012-01-01

In response to dramatic losses of reef-building corals and ongoing lack of recovery, a small-scale coral transplant project was initiated in the Caribbean (U.S. Virgin Islands) in 1999 and was followed for 12 years. The primary objectives were to (1) identify a source of coral colonies for transplantation that would not result in damage to reefs, (2) test the feasibility of transplanting storm-generated coral fragments, and (3) develop a simple, inexpensive method for transplanting fragments that could be conducted by the local community.  The ultimate goal was to enhance abundance of threatened reef-building species on local reefs.  Storm-produced coral fragments of two threatened reef-building species [Acropora palmata and A. cervicornis (Acroporidae)] and another fast-growing species [Porites porites (Poritidae)] were collected from environments hostile to coral fragment survival and transplanted to degraded reefs.  Inert nylon cable ties were used to attach transplanted coral fragments to dead coral substrate.  Survival of 75 reference colonies and 60 transplants was assessed over 12 years. Only 9% of colonies were alive after 12 years: no A. cervicornis; 3% of A. palmata transplants and 18% of reference colonies; and 13% of P. porites transplants and 7% of reference colonies. Mortality rates for all species were high and were similar for transplant and reference colonies. Physical dislodgement resulted in the loss of 56% of colonies, whereas 35% died in place.  Only A. palmata showed a difference between transplant and reference colony survival and that was in the first year only.  Location was a factor in survival only for A. palmata reference colonies and after year 10.  Even though the tested methods and concepts were proven effective in the field over the 12-year study, they do not present a solution. No coral conservation strategy will be effective until underlying intrinsic and/or extrinsic factors driving high mortality rates are

Graph Theory. 1. Fragmentation of Structural Graphs

Directory of Open Access Journals (Sweden)

Lorentz JÄNTSCHI

2002-12-01

Full Text Available The investigation of structural graphs has many fields of applications in engineering, especially in applied sciences like as applied chemistry and physics, computer sciences and automation, electronics and telecommunication. The main subject of the paper is to express fragmentation criteria in graph using a new method of investigation: terminal paths. Using terminal paths are defined most of the fragmentation criteria that are in use in molecular topology, but the fields of applications are more generally than that, as I mentioned before. Graphical examples of fragmentation are given for every fragmentation criteria. Note that all fragmentation is made with a computer program that implements a routine for every criterion.[1] A web routine for tracing all terminal paths in graph can be found at the address: http://vl.academicdirect.ro/molecular_topology/tpaths/ [1] M. V. Diudea, I. Gutman, L. Jäntschi, Molecular Topology, Nova Science, Commack, New York, 2001, 2002.

Method for universal detection of two-photon polarization entanglement

Science.gov (United States)

Bartkiewicz, Karol; Horodecki, Paweł; Lemr, Karel; Miranowicz, Adam; Życzkowski, Karol

2015-03-01

Detecting and quantifying quantum entanglement of a given unknown state poses problems that are fundamentally important for quantum information processing. Surprisingly, no direct (i.e., without quantum tomography) universal experimental implementation of a necessary and sufficient test of entanglement has been designed even for a general two-qubit state. Here we propose an experimental method for detecting a collective universal witness, which is a necessary and sufficient test of two-photon polarization entanglement. It allows us to detect entanglement for any two-qubit mixed state and to establish tight upper and lower bounds on its amount. A different element of this method is the sequential character of its main components, which allows us to obtain relatively complicated information about quantum correlations with the help of simple linear-optical elements. As such, this proposal realizes a universal two-qubit entanglement test within the present state of the art of quantum optics. We show the optimality of our setup with respect to the minimal number of measured quantities.

Improved description of the fragmentation of nuclear collective states

International Nuclear Information System (INIS)

Soloviev, V.G.

1984-01-01

A mathematical method is deveioped for a more accurate description of the fragmentation of one-phonon states forming giant resonances. The method consists in that the one-phonon states already fragmented are used in the two-phonon terms of wave functions. Strength functions are obtained for the exci excitation of collective charge-exchange states ano giant resonances in spherical nuclei

Self-adaptive demodulation for polarization extinction ratio in distributed polarization coupling.

Science.gov (United States)

Zhang, Hongxia; Ren, Yaguang; Liu, Tiegen; Jia, Dagong; Zhang, Yimo

2013-06-20

A self-adaptive method for distributed polarization extinction ratio (PER) demodulation is demonstrated. It is characterized by dynamic PER threshold coupling intensity (TCI) and nonuniform PER iteration step length (ISL). Based on the preset PER calculation accuracy and original distribution coupling intensity, TCI and ISL can be made self-adaptive to determine contributing coupling points inside the polarizing devices. Distributed PER is calculated by accumulating those coupling points automatically and selectively. Two different kinds of polarization-maintaining fibers are tested, and PERs are obtained after merely 3-5 iterations using the proposed method. Comparison experiments with Thorlabs commercial instrument are also conducted, and results show high consistency. In addition, the optimum preset PER calculation accuracy of 0.05 dB is obtained through many repeated experiments.

Sources of polarized ions and atoms

International Nuclear Information System (INIS)

Cornelius, W.D.

1988-01-01

In this presentation we discuss methods of producing large quantities of polarized atoms and ions (Stern-Gerlach separation, optical pumping, and spin-exchange) as well as experimental methods of measuring the degree of polarization of atomic systems. The usefulness of polarized atoms in probing the microscopic magnetic surface properties of materials will also be discussed. 39 refs., 5 figs., 2 tabs

An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

Science.gov (United States)

Asada, Naoya; Fedorov, Dmitri G.; Kitaura, Kazuo; Nakanishi, Isao; Merz, Kenneth M.

2012-01-01

We propose an approach based on the overlapping multicenter ONIOM to evaluate intermolecular interaction energies in large systems and demonstrate its accuracy on several representative systems in the complete basis set limit at the MP2 and CCSD(T) level of theory. In the application to the intermolecular interaction energy between insulin dimer and 4′-hydroxyacetanilide at the MP2/CBS level, we use the fragment molecular orbital method for the calculation of the entire complex assigned to the lowest layer in three-layer ONIOM. The developed method is shown to be efficient and accurate in the evaluation of the protein-ligand interaction energies. PMID:23050059

Universal elements of fragmentation

International Nuclear Information System (INIS)

Yanovsky, V. V.; Tur, A. V.; Kuklina, O. V.

2010-01-01

A fragmentation theory is proposed that explains the universal asymptotic behavior of the fragment-size distribution in the large-size range, based on simple physical principles. The basic principles of the theory are the total mass conservation in a fragmentation process and a balance condition for the energy expended in increasing the surface of fragments during their breakup. A flux-based approach is used that makes it possible to supplement the basic principles and develop a minimal theory of fragmentation. Such a supplementary principle is that of decreasing fragment-volume flux with increasing energy expended in fragmentation. It is shown that the behavior of the decreasing flux is directly related to the form of a power-law fragment-size distribution. The minimal theory is used to find universal asymptotic fragment-size distributions and to develop a natural physical classification of fragmentation models. A more general, nonlinear theory of strong fragmentation is also developed. It is demonstrated that solutions to a nonlinear kinetic equation consistent with both basic principles approach a universal asymptotic size distribution. Agreement between the predicted asymptotic fragment-size distributions and experimental observations is discussed.

Oocytes Polar Body Detection for Automatic Enucleation

Directory of Open Access Journals (Sweden)

Di Chen

2016-02-01

Full Text Available Enucleation is a crucial step in cloning. In order to achieve automatic blind enucleation, we should detect the polar body of the oocyte automatically. The conventional polar body detection approaches have low success rate or low efficiency. We propose a polar body detection method based on machine learning in this paper. On one hand, the improved Histogram of Oriented Gradient (HOG algorithm is employed to extract features of polar body images, which will increase success rate. On the other hand, a position prediction method is put forward to narrow the search range of polar body, which will improve efficiency. Experiment results show that the success rate is 96% for various types of polar bodies. Furthermore, the method is applied to an enucleation experiment and improves the degree of automatic enucleation.

FDTD simulation of trapping nanowires with linearly polarized and radially polarized optical tweezers.

Science.gov (United States)

Li, Jing; Wu, Xiaoping

2011-10-10

In this paper a model of the trapping force on nanowires is built by three dimensional finite-difference time-domain (FDTD) and Maxwell stress tensor methods, and the tightly focused laser beam is expressed by spherical vector wave functions (VSWFs). The trapping capacities on nanoscale-diameter nanowires are discussed in terms of a strongly focused linearly polarized beam and radially polarized beam. Simulation results demonstrate that the radially polarized beam has higher trapping efficiency on nanowires with higher refractive indices than linearly polarized beam.

Microwave-gated dynamic nuclear polarization

DEFF Research Database (Denmark)

Bornet, Aurélien; Pinon, Arthur; Jhajharia, Aditya

2016-01-01

Dissolution dynamic nuclear polarization (D-DNP) has become a method of choice to enhance signals in nuclear magnetic resonance (NMR). Recently, we have proposed to combine cross-polarization (CP) with D-DNP to provide high polarization P((13)C) in short build-up times. In this paper, we show...

Completion of autobuilt protein models using a database of protein fragments

International Nuclear Information System (INIS)

Cowtan, Kevin

2012-01-01

Two developments in the process of automated protein model building in the Buccaneer software are described: the use of a database of protein fragments in improving the model completeness and the assembly of disconnected chain fragments into complete molecules. Two developments in the process of automated protein model building in the Buccaneer software are presented. A general-purpose library for protein fragments of arbitrary size is described, with a highly optimized search method allowing the use of a larger database than in previous work. The problem of assembling an autobuilt model into complete chains is discussed. This involves the assembly of disconnected chain fragments into complete molecules and the use of the database of protein fragments in improving the model completeness. Assembly of fragments into molecules is a standard step in existing model-building software, but the methods have not received detailed discussion in the literature

Efficient composite broadband polarization retarders and polarization filters

Science.gov (United States)

Dimova, E.; Ivanov, S. S.; Popkirov, G.; Vitanov, N. V.

2014-12-01

A new type of broadband polarization half-wave retarder and narrowband polarization filters are described and experimentally tested. Both, the retarders and the filters are designed as composite stacks of standard optical half-wave plates, each of them twisted at specific angles. The theoretical background of the proposed optical devices was obtained by analogy with the method of composite pulses, known from the nuclear and quantum physics. We show that combining two composite filters built from different numbers and types of waveplates, the transmission spectrum is reduced from about 700 nm to about 10 nm width.We experimentally demonstrate that this method can be applied to different types of waveplates (broadband, zero-order, multiple order, etc.).

Fragment-based drug discovery using rational design.

Science.gov (United States)

Jhoti, H

2007-01-01

Fragment-based drug discovery (FBDD) is established as an alternative approach to high-throughput screening for generating novel small molecule drug candidates. In FBDD, relatively small libraries of low molecular weight compounds (or fragments) are screened using sensitive biophysical techniques to detect their binding to the target protein. A lower absolute affinity of binding is expected from fragments, compared to much higher molecular weight hits detected by high-throughput screening, due to their reduced size and complexity. Through the use of iterative cycles of medicinal chemistry, ideally guided by three-dimensional structural data, it is often then relatively straightforward to optimize these weak binding fragment hits into potent and selective lead compounds. As with most other lead discovery methods there are two key components of FBDD; the detection technology and the compound library. In this review I outline the two main approaches used for detecting the binding of low affinity fragments and also some of the key principles that are used to generate a fragment library. In addition, I describe an example of how FBDD has led to the generation of a drug candidate that is now being tested in clinical trials for the treatment of cancer.

H- ion current from a polarized vapor target

International Nuclear Information System (INIS)

Cornelius, W.D.

1984-01-01

A method of determining the polarization transferred to hydrogen atoms in charge-exchange reactions is outlined. The method also provides a means of determining target polarizations once the polarization transfer function is known

Identification of Histamine H3 Receptor Ligands Using a New Crystal Structure Fragment-based Method

DEFF Research Database (Denmark)

Frandsen, Ida Osborn; Boesgaard, Michael W; Fidom, Kimberley

2017-01-01

Virtual screening offers an efficient alternative to high-throughput screening in the identification of pharmacological tools and lead compounds. Virtual screening is typically based on the matching of target structures or ligand pharmacophores to commercial or in-house compound catalogues....... The complete pharmacophore fragment library is freely available through the GPCR database, GPCRdb, allowing the successful application herein to be repeated for most of the 285 class A GPCR targets. The method could also easily be adapted to other protein families....

Elaboration of a model of the nuclear fragmentation and application to the method of isotopic separation of projectile fragments

International Nuclear Information System (INIS)

Gaimard, J.J.

1990-10-01

In this thesis the experimental results on the cross sections for the production of 36 P in the fragmentation of 403 MeV/u 40 Ar on a carbon target are presented. Furthermore some models of the nuclear fragmentation are elaborated and compared by means of experimental data for the production of gold and cerium isotopes in the reaction 12 C+ 209 Bi at 400 MeV/u, of chlorine, sulfur, aluminium, magnesium, and oxygen isotopes in the reactions 40 Ar+ 12 C at 600 MeV/u and 48 Ca+ 9 Be at 212 MeV/u, and of cobalt, manganese, vanadium, and scandium isotopes together with the charge distributions for A=43 and A=44 in the reactions 40 Ar+ 64 Cu at 2 GeV/u and 56 Fe+ 12 C at 600 MeV/u. (HSI)

Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination.

Science.gov (United States)

Woods, Lucy A; Dolezal, Olan; Ren, Bin; Ryan, John H; Peat, Thomas S; Poulsen, Sally-Ann

2016-03-10

Fragment-based drug discovery (FBDD) is contingent on the development of analytical methods to identify weak protein-fragment noncovalent interactions. Herein we have combined an underutilized fragment screening method, native state mass spectrometry, together with two proven and popular fragment screening methods, surface plasmon resonance and X-ray crystallography, in a fragment screening campaign against human carbonic anhydrase II (CA II). In an initial fragment screen against a 720-member fragment library (the "CSIRO Fragment Library") seven CA II binding fragments, including a selection of nonclassical CA II binding chemotypes, were identified. A further 70 compounds that comprised the initial hit chemotypes were subsequently sourced from the full CSIRO compound collection and screened. The fragment results were extremely well correlated across the three methods. Our findings demonstrate that there is a tremendous opportunity to apply native state mass spectrometry as a complementary fragment screening method to accelerate drug discovery.

Numerical analysis of fragmentation mechanisms in vapor explosions

Energy Technology Data Exchange (ETDEWEB)

Koshizuka, Seiichi; Ikeda, Hirokazu; Oka, Yoshiaki [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab.

1998-01-01

Fragmentation of molten metal is the key process in vapor explosions. However this process is so rapid that the mechanisms have not been clarified yet in the experimental studies. Besides, numerical simulation is difficult because we have to analyze water, steam and molten metal simultaneously with evaporation and fragmentation. The authors have been developing a new numerical method, the Moving Particle Semi-implicit (MPS) method, based on moving particles and their interactions. Grids are not necessary. Incompressible flows with fragmentation on free surfaces have been calculated successfully using the MPS method. In the present study numerical simulation of the fragmentation processes using the MPS method is carried out to investigate the mechanisms. A numerical model to calculate evaporation from water to steam is developed. In this model, new particles are generated on water-steam interfaces. Effect of evaporation is also investigated. Growth of the filament is not accelerated when the normal evaporation is considered. This is because the normal evaporation needs a longer time than the moment of the jet impingement, though the filament growth is decided in this moment. Next, rapid evaporation based on spontaneous nucleation is considered. The filament growth is markedly accelerated. This result is consistent with the experimental fact that the spontaneous nucleation temperature is a necessary condition of small-scale vapor explosions. (J.P.N.)

Investigation of the Rock Fragmentation Process by a Single TBM Cutter Using a Voronoi Element-Based Numerical Manifold Method

Science.gov (United States)

Liu, Quansheng; Jiang, Yalong; Wu, Zhijun; Xu, Xiangyu; Liu, Qi

2018-04-01

In this study, a two-dimensional Voronoi element-based numerical manifold method (VE-NMM) is developed to analyze the granite fragmentation process by a single tunnel boring machine (TBM) cutter under different confining stresses. A Voronoi tessellation technique is adopted to generate the polygonal grain assemblage to approximate the microstructure of granite sample from the Gubei colliery of Huainan mining area in China. A modified interface contact model with cohesion and tensile strength is embedded into the numerical manifold method (NMM) to interpret the interactions between the rock grains. Numerical uniaxial compression and Brazilian splitting tests are first conducted to calibrate and validate the VE-NMM models based on the laboratory experiment results using a trial-and-error method. On this basis, numerical simulations of rock fragmentation by a single TBM cutter are conducted. The simulated crack initiation and propagation process as well as the indentation load-penetration depth behaviors in the numerical models accurately predict the laboratory indentation test results. The influence of confining stress on rock fragmentation is also investigated. Simulation results show that radial tensile cracks are more likely to be generated under a low confining stress, eventually coalescing into a major fracture along the loading axis. However, with the increase in confining stress, more side cracks initiate and coalesce, resulting in the formation of rock chips at the upper surface of the model. In addition, the peak indentation load also increases with the increasing confining stress, indicating that a higher thrust force is usually needed during the TBM boring process in deep tunnels.

Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding

Science.gov (United States)

Nishimoto, Yoshio; Fedorov, Dmitri G.

2018-02-01

The exactly analytic gradient is derived and implemented for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB) using adaptive frozen orbitals. The response contributions which arise from freezing detached molecular orbitals on the border between fragments are computed by solving Z-vector equations. The accuracy of the energy, its gradient, and optimized structures is verified on a set of representative inorganic materials and polypeptides. FMO-DFTB is applied to optimize the structure of a silicon nano-wire, and the results are compared to those of density functional theory and experiment. FMO accelerates the DFTB calculation of a boron nitride nano-ring with 7872 atoms by a factor of 406. Molecular dynamics simulations using FMO-DFTB applied to a 10.7 μm chain of boron nitride nano-rings, consisting of about 1.2 × 106 atoms, reveal the rippling and twisting of nano-rings at room temperature.

Study on polarized optical flow algorithm for imaging bionic polarization navigation micro sensor

Science.gov (United States)

Guan, Le; Liu, Sheng; Li, Shi-qi; Lin, Wei; Zhai, Li-yuan; Chu, Jin-kui

2018-05-01

At present, both the point source and the imaging polarization navigation devices only can output the angle information, which means that the velocity information of the carrier cannot be extracted from the polarization field pattern directly. Optical flow is an image-based method for calculating the velocity of pixel point movement in an image. However, for ordinary optical flow, the difference in pixel value as well as the calculation accuracy can be reduced in weak light. Polarization imaging technology has the ability to improve both the detection accuracy and the recognition probability of the target because it can acquire the extra polarization multi-dimensional information of target radiation or reflection. In this paper, combining the polarization imaging technique with the traditional optical flow algorithm, a polarization optical flow algorithm is proposed, and it is verified that the polarized optical flow algorithm has good adaptation in weak light and can improve the application range of polarization navigation sensors. This research lays the foundation for day and night all-weather polarization navigation applications in future.

Many-body physics in two-component Bose–Einstein condensates in a cavity: fragmented superradiance and polarization

Science.gov (United States)

Lode, Axel U. J.; Diorico, Fritz S.; Wu, RuGway; Molignini, Paolo; Papariello, Luca; Lin, Rui; Lévêque, Camille; Exl, Lukas; Tsatsos, Marios C.; Chitra, R.; Mauser, Norbert J.

2018-05-01

We consider laser-pumped one-dimensional two-component bosons in a parabolic trap embedded in a high-finesse optical cavity. Above a threshold pump power, the photons that populate the cavity modify the effective atom trap and mediate a coupling between the two components of the Bose–Einstein condensate. We calculate the ground state of the laser-pumped system and find different stages of self-organization depending on the power of the laser. The modified potential and the laser-mediated coupling between the atomic components give rise to rich many-body physics: an increase of the pump power triggers a self-organization of the atoms while an even larger pump power causes correlations between the self-organized atoms—the BEC becomes fragmented and the reduced density matrix acquires multiple macroscopic eigenvalues. In this fragmented superradiant state, the atoms can no longer be described as two-level systems and the mapping of the system to the Dicke model breaks down.

Route to three-dimensional fragments using diversity-oriented synthesis.

Science.gov (United States)

Hung, Alvin W; Ramek, Alex; Wang, Yikai; Kaya, Taner; Wilson, J Anthony; Clemons, Paul A; Young, Damian W

2011-04-26

Fragment-based drug discovery (FBDD) has proven to be an effective means of producing high-quality chemical ligands as starting points for drug-discovery pursuits. The increasing number of clinical candidate drugs developed using FBDD approaches is a testament of the efficacy of this approach. The success of fragment-based methods is highly dependent on the identity of the fragment library used for screening. The vast majority of FBDD has centered on the use of sp(2)-rich aromatic compounds. An expanded set of fragments that possess more 3D character would provide access to a larger chemical space of fragments than those currently used. Diversity-oriented synthesis (DOS) aims to efficiently generate a set of molecules diverse in skeletal and stereochemical properties. Molecules derived from DOS have also displayed significant success in the modulation of function of various "difficult" targets. Herein, we describe the application of DOS toward the construction of a unique set of fragments containing highly sp(3)-rich skeletons for fragment-based screening. Using cheminformatic analysis, we quantified the shapes and physical properties of the new 3D fragments and compared them with a database containing known fragment-like molecules.

Extended discrete-ordinate method considering full polarization state

International Nuclear Information System (INIS)

Box, Michael A.; Qin Yi

2006-01-01

This paper presents an extension to the standard discrete-ordinate method (DOM) to consider generalized sources including: beam sources which can be placed at any (vertical) position and illuminate in any direction, thermal emission from the atmosphere and angularly distributed sources which illuminate from a surface as continuous functions of zenith and azimuth angles. As special cases, the thermal emission from the surface and deep space can be implemented as angularly distributed sources. Analytical-particular solutions for all source types are derived using the infinite medium Green's function. Radiation field zenith angle interpolation using source function integration is developed for all source types. The development considers the full state of polarization, including the sources (as applicable) and the (BRDF) surface, but the development can be reduced easily to scalar problems and is ready to be implemented in a single set of code for both scalar and vector radiative transfer computation

Production of spin-polarized unstable nuclei by using polarized electron capture process

International Nuclear Information System (INIS)

Shimizu, S.

1998-01-01

Measurements of emitted radiation from spin polarized nuclei are used to get information on electromagnetic moment of ground state unstable nuclei together with spin or parity state of excited states of their decayed (daughter) nuclei. These data are known to be useful for experimental investigation into the structure of unstable nuclei far from the stability line. The present study aims to establish a general method applicable to 11 Be and 16 N nuclei. To produce spin polarization, a new method in which the electron spin polarization of Rb is firstly produced by laser pumping, then the electron is transferred to the unstable nuclear beam (RNB) when they passes through the Rb vapor is proposed. Finally the polarized RNB will be implanted into superfluid helium to remain with a long spin-relaxation time. Future experimental set up for the above measurement adopted in the available radioactive nuclear beam facilities is briefly described. (Ohno, S.)

Polarized epithermal neutron spectrometer at KENS

International Nuclear Information System (INIS)

Kohgi, M.

1983-01-01

A spectrometer employing a white, epithermal, polarized neutron beam is under construction at KENS. The neutron polarization is achieved by passage through a dynamically polarized proton filter (DPPF). The results of the test experiments show that the DPPF method is promising in obtaining polarized epithermal neutron beam. The basic design of the spectrometer is described

The new polarizer devices at RESEDA

International Nuclear Information System (INIS)

Repper, J; Häußler, W; Ostermann, A; Kredler, L; Chacón, A; Böni, P

2012-01-01

In the neutron resonance spin echo method the information about sample dynamics is encoded in the neutron beam polarization measured in the analyzer-detector unit. Thus, the method is not applicable for sample systems and environments, which depolarize the neutron beam strongly. To over come this draw back a neutron analyzer directly before the sample position may be installed to perform MIEZE-I experiments. We compared the performance of a transmission polarizer and a solid-state bender at this position for the neutron resonance spin echo spectrometer RESEDA by Monte Carlo simulations. It turned out, that the polarization as well as the intensity transmitted to the sample position is more advantageous for the transmission polarizer as for the bender. In addition, we present measurements of the polarization and intensity performance of the transmission polarizer already installed at RESEDA to polarize the neutron beam coming from the reactor FRM II. The measurements are in good agreement with Monte Carlo simulations.

Prompt neutrons from {sup 236}U fission fragments

Energy Technology Data Exchange (ETDEWEB)

Boldeman, J W; Musgrove, A.R. de L.; Walsch, R L

1971-03-01

Measurements were made of prompt neutron emission in the thermal neutron fission of {sup 235}U. The mean neutron emission per fragment was obtained for particular values of the fragment mass and total kinetic energy. A direct neutron counting method was employed and a comparison made with data from previous experiments of this type. (author)

Amphiphilic invertible polymers: Self-assembly into functional materials driven by environment polarity

Science.gov (United States)

Hevus, Ivan

Stimuli-responsive polymers adapt to environmental changes by adjusting their chain conformation in a fast and reversible way. Responsive polymeric materials have already found use in electronics, coatings industry, personal care, and bio-related areas. The current work aims at the development of novel responsive functional polymeric materials by manipulating environment-dependent self-assembly of a new class of responsive macromolecules strategically designed in this study,—amphiphilic invertible polymers (AIPs). Environment-dependent micellization and self-assembly of three different synthesized AIP types based on poly(ethylene glycol) as a hydrophilic fragment and varying hydrophobic constituents was demonstrated in polar and nonpolar solvents, as well as on the surfaces and interfaces. With increasing concentration, AIP micelles self-assemble into invertible micellar assemblies composed of hydrophilic and hydrophobic domains. Polarity-responsive properties of AIPs make invertible micellar assemblies functional in polar and nonpolar media including at interfaces. Thus, invertible micellar assemblies solubilize poorly soluble substances in their interior in polar and nonpolar solvents. In a polar aqueous medium, a novel stimuli-responsive mechanism of drug release based on response of AIP-based drug delivery system to polarity change upon contact with the target cell has been established using invertible micellar assemblies loaded with curcumin, a phytochemical drug. In a nonpolar medium, invertible micellar assemblies were applied simultaneously as nanoreactors and stabilizers for size-controlled synthesis of silver nanoparticles stable in both polar and nonpolar media. The developed amphiphilic nanosilver was subsequently used as seeds to promote anisotropic growth of CdSe semiconductor nanoparticles that have potential in different applications ranging from physics to medicine. Amphiphilic invertible polymers were shown to adsorb on the surface of silica

Fragmentation cross sections outside the limiting-fragmentation regime

CERN Document Server

Sümmerer, K

2003-01-01

The empirical parametrization of fragmentation cross sections, EPAX, has been successfully applied to estimate fragment production cross sections in reactions of heavy ions at high incident energies. It is checked whether a similar parametrization can be found for proton-induced spallation around 1 GeV, the range of interest for ISOL-type RIB facilities. The validity of EPAX for medium-energy heavy-ion induced reactions is also checked. Only a few datasets are available, but in general EPAX predicts the cross sections rather well, except for fragments close to the projectile, where the experimental cross sections are found to be larger.

Universality of fragment shapes.

Science.gov (United States)

Domokos, Gábor; Kun, Ferenc; Sipos, András Árpád; Szabó, Tímea

2015-03-16

The shape of fragments generated by the breakup of solids is central to a wide variety of problems ranging from the geomorphic evolution of boulders to the accumulation of space debris orbiting Earth. Although the statistics of the mass of fragments has been found to show a universal scaling behavior, the comprehensive characterization of fragment shapes still remained a fundamental challenge. We performed a thorough experimental study of the problem fragmenting various types of materials by slowly proceeding weathering and by rapid breakup due to explosion and hammering. We demonstrate that the shape of fragments obeys an astonishing universality having the same generic evolution with the fragment size irrespective of materials details and loading conditions. There exists a cutoff size below which fragments have an isotropic shape, however, as the size increases an exponential convergence is obtained to a unique elongated form. We show that a discrete stochastic model of fragmentation reproduces both the size and shape of fragments tuning only a single parameter which strengthens the general validity of the scaling laws. The dependence of the probability of the crack plan orientation on the linear extension of fragments proved to be essential for the shape selection mechanism.

A new method for generating axially-symmetric and radially-polarized beams

International Nuclear Information System (INIS)

Niu Chunhui; Gu Benyuan; Dong Bizhen; Zhang Yan

2005-01-01

A scheme for generating axially-symmetric and radially-polarized beams is proposed by using two diffractive phase elements (DPEs) made of birefringent materials. The design of these two DPEs is based on the general theory of phase-retrieval of optical system in combination with an iterative algorithm. The first DPE is used for demultiplexing two orthogonally linearly-polarized light beams to produce diffractive patterns, and the second DPE is used for compensating the phase difference to obtain the desired radially-polarized beam

Versatile spin-polarized electron source

Science.gov (United States)

Jozwiak, Chris; Park, Cheol -Hwan; Gotlieb, Kenneth; Louie, Steven G.; Hussain, Zahid; Lanzara, Alessandra

2015-09-22

One or more embodiments relate generally to the field of photoelectron spin and, more specifically, to a method and system for creating a controllable spin-polarized electron source. One preferred embodiment of the invention generally comprises: method for creating a controllable spin-polarized electron source comprising the following steps: providing one or more materials, the one or more materials having at least one surface and a material layer adjacent to said surface, wherein said surface comprises highly spin-polarized surface electrons, wherein the direction and spin of the surface electrons are locked together; providing at least one incident light capable of stimulating photoemission of said surface electrons; wherein the photon polarization of said incident light is tunable; and inducing photoemission of the surface electron states.

Inclusive breakup of three-fragment weakly bound nuclei

International Nuclear Information System (INIS)

Carlson, B.V.; Frederico, T.; Hussein, M.S.

2017-01-01

The inclusive breakup of three-fragment projectiles is discussed within a four-body spectator model. Both the elastic breakup and the non-elastic breakup are obtained in a unified framework. Originally developed in the 80's for two-fragment projectiles such as the deuteron, in this paper the theory is successfully generalized to three-fragment projectiles. The expression obtained for the inclusive cross section allows the extraction of the incomplete fusion cross section, and accordingly generalizes the surrogate method to cases such as (t, p) and (t, n) reactions. It is found that two-fragment correlations inside the projectile affect in a conspicuous way the elastic breakup cross section. The inclusive non-elastic breakup cross section is calculated and is found to contain the contribution of a three-body absorption term that is also strongly influenced by the two-fragment correlations. This latter cross section contains the so-called incomplete fusion where more than one compound nuclei are formed. Our theory describes both stable weakly bound three-fragment projectiles and unstable ones such as the Borromean nuclei.

Inclusive breakup of three-fragment weakly bound nuclei

Energy Technology Data Exchange (ETDEWEB)

Carlson, B.V.; Frederico, T. [Instituto Tecnológico de Aeronáutica, DCTA, 12.228-900 São José dos Campos, SP (Brazil); Hussein, M.S., E-mail: hussein@if.usp.br [Instituto Tecnológico de Aeronáutica, DCTA, 12.228-900 São José dos Campos, SP (Brazil); Instituto de Estudos Avançados, Universidade de São Paulo, C.P. 72012, 05508-970 São Paulo, SP (Brazil); Instituto de Física, Universidade de São Paulo, C.P. 66318, 05314-970 São Paulo, SP (Brazil)

2017-04-10

The inclusive breakup of three-fragment projectiles is discussed within a four-body spectator model. Both the elastic breakup and the non-elastic breakup are obtained in a unified framework. Originally developed in the 80's for two-fragment projectiles such as the deuteron, in this paper the theory is successfully generalized to three-fragment projectiles. The expression obtained for the inclusive cross section allows the extraction of the incomplete fusion cross section, and accordingly generalizes the surrogate method to cases such as (t, p) and (t, n) reactions. It is found that two-fragment correlations inside the projectile affect in a conspicuous way the elastic breakup cross section. The inclusive non-elastic breakup cross section is calculated and is found to contain the contribution of a three-body absorption term that is also strongly influenced by the two-fragment correlations. This latter cross section contains the so-called incomplete fusion where more than one compound nuclei are formed. Our theory describes both stable weakly bound three-fragment projectiles and unstable ones such as the Borromean nuclei.

[Detection of UGT1A1*28 Polymorphism Using Fragment Analysis].

Science.gov (United States)

Huang, Ying; Su, Jian; Huang, Xiaosui; Lu, Danxia; Xie, Zhi; Yang, Suqing; Guo, Weibang; Lv, Zhiyi; Wu, Hongsui; Zhang, Xuchao

2017-12-20

Uridine-diphosphoglucuronosyl transferase 1A1 (UGT1A1), UGT1A1*28 polymorphism can reduce UGT1A1 enzymatic activity, which may lead to severe toxicities in patients who receive irinotecan. This study tries to build a fragment analysis method to detect UGT1A1*28 polymorphism. A total of 286 blood specimens from the lung cancer patients who were hospitalized in Guangdong General Hospital between April 2014 to May 2015 were detected UGT1A1*28 polymorphism by fragment analysis method. Comparing with Sanger sequencing, precision and accuracy of the fragment analysis method were 100%. Of the 286 patients, 236 (82.5% harbored TA6/6 genotype, 48 (16.8%) TA 6/7 genotype and 2 (0.7%) TA7/7 genotype. Our data suggest hat the fragment analysis method is robust for detecting UGT1A1*28 polymorphism in clinical practice. It's simple, time-saving, and easy-to-carry.

Fragment screening of cyclin G-associated kinase by weak affinity chromatography.

Science.gov (United States)

Meiby, Elinor; Knapp, Stefan; Elkins, Jonathan M; Ohlson, Sten

2012-11-01

Fragment-based drug discovery (FBDD) has become a new strategy for drug discovery where lead compounds are evolved from small molecules. These fragments form low affinity interactions (dissociation constant (K(D)) = mM - μM) with protein targets, which require fragment screening methods of sufficient sensitivity. Weak affinity chromatography (WAC) is a promising new technology for fragment screening based on selective retention of fragments by a drug target. Kinases are a major pharmaceutical target, and FBDD has been successfully applied to several of these targets. In this work, we have demonstrated the potential to use WAC in combination with mass spectrometry (MS) detection for fragment screening of a kinase target-cyclin G-associated kinase (GAK). One hundred seventy fragments were selected for WAC screening by virtual screening of a commercial fragment library against the ATP-binding site of five different proteins. GAK protein was immobilized on a capillary HPLC column, and compound binding was characterized by frontal affinity chromatography. Compounds were screened in sets of 13 or 14, in combination with MS detection for enhanced throughput. Seventy-eight fragments (46 %) with K(D) < 200 μM were detected, including a few highly efficient GAK binders (K(D) of 2 μM; ligand efficiency = 0.51). Of special interest is that chiral screening by WAC may be possible, as two stereoisomeric fragments, which both contained one chiral center, demonstrated twin peaks. This ability, in combination with the robustness, sensitivity, and simplicity of WAC makes it a new method for fragment screening of considerable potential.

Gene prediction in metagenomic fragments: A large scale machine learning approach

Directory of Open Access Journals (Sweden)

Morgenstern Burkhard

2008-04-01

Full Text Available Abstract Background Metagenomics is an approach to the characterization of microbial genomes via the direct isolation of genomic sequences from the environment without prior cultivation. The amount of metagenomic sequence data is growing fast while computational methods for metagenome analysis are still in their infancy. In contrast to genomic sequences of single species, which can usually be assembled and analyzed by many available methods, a large proportion of metagenome data remains as unassembled anonymous sequencing reads. One of the aims of all metagenomic sequencing projects is the identification of novel genes. Short length, for example, Sanger sequencing yields on average 700 bp fragments, and unknown phylogenetic origin of most fragments require approaches to gene prediction that are different from the currently available methods for genomes of single species. In particular, the large size of metagenomic samples requires fast and accurate methods with small numbers of false positive predictions. Results We introduce a novel gene prediction algorithm for metagenomic fragments based on a two-stage machine learning approach. In the first stage, we use linear discriminants for monocodon usage, dicodon usage and translation initiation sites to extract features from DNA sequences. In the second stage, an artificial neural network combines these features with open reading frame length and fragment GC-content to compute the probability that this open reading frame encodes a protein. This probability is used for the classification and scoring of gene candidates. With large scale training, our method provides fast single fragment predictions with good sensitivity and specificity on artificially fragmented genomic DNA. Additionally, this method is able to predict translation initiation sites accurately and distinguishes complete from incomplete genes with high reliability. Conclusion Large scale machine learning methods are well-suited for gene

Anomalous nuclear fragments

International Nuclear Information System (INIS)

Karmanov, V.A.

1983-01-01

Experimental data are given, the status of anomalon problem is discussed, theoretical approaches to this problem are outlined. Anomalons are exotic objects formed following fragmentation of nuclei-targets under the effect of nuclei - a beam at the energy of several GeV/nucleon. These nuclear fragments have an anomalously large cross section of interaction and respectively, small free path, considerably shorter than primary nuclei have. The experimental daa are obtained in accelerators following irradiation of nuclear emulsions by 16 O, 56 Fe, 40 Ar beams, as well as propane by 12 C beams. The experimental data testify to dependence of fragment free path on the distance L from the point of the fragment formation. A decrease in the fragment free path is established more reliably than its dependence on L. The problem of the anomalon existence cannot be yet considered resolved. Theoretical models suggested for explanation of anomalously large cross sections of nuclear fragment interaction are variable and rather speculative

A novel method for in Situ detection of hydrolyzable casein fragments in a cheese matrix by antibody phage display technique and CLSM

DEFF Research Database (Denmark)

Duan, Zhi; Brüggemann, Dagmar Adeline; Siegumfeldt, Henrik

2009-01-01

three small synthetic peptides of the alpha(s1)-casein sequence. These peptides traverse enzymatic cleavage sites of casein during cheese ripening. The specificity of the generated anti-peptide antibodies was determined by ELISA and Western blot. Finally, an immunofluorescent labeling protocol......A novel method to monitor in situ hydrolyzable casein fragments during cheese ripening by using immunofluorescent labeling and confocal laser scanning microscopy (CLSM) was developed. Monoclonal single chain variable fragments of antibody (scFvs) were generated by antibody phage display toward...

Modelling of the PELE fragmentation dynamics

Science.gov (United States)

Verreault, J.

2014-05-01

The Penetrator with Enhanced Lateral Effect (PELE) is a type of explosive-free projectile that undergoes radial fragmentation upon an impact with a target plate. This type of projectile is composed of a brittle cylindrical shell (the jacket) filled in its core with a material characterized with a large Poisson's ratio. Upon an impact with a target, the axial compression causes the filling to expand in the radial direction. However, due to the brittleness of the jacket material, very little radial deformation can occur which creates a radial stress between the two materials and a hoop stress in the jacket. Fragmentation of the jacket occurs if the hoop stress exceeds the material's ultimate stress. The PELE fragmentation dynamics is explored via Finite-Element Method (FEM) simulations using the Autodyn explicit dynamics hydrocode. The numerical results are compared with an analytical model based on wave interactions, as well as with the experimental investigation of Paulus and Schirm (1996). The comparison is based on the mechanical stress in the filling and the qualitative fragmentation of the jacket.

Modelling of the PELE fragmentation dynamics

International Nuclear Information System (INIS)

Verreault, J

2014-01-01

The Penetrator with Enhanced Lateral Effect (PELE) is a type of explosive-free projectile that undergoes radial fragmentation upon an impact with a target plate. This type of projectile is composed of a brittle cylindrical shell (the jacket) filled in its core with a material characterized with a large Poisson's ratio. Upon an impact with a target, the axial compression causes the filling to expand in the radial direction. However, due to the brittleness of the jacket material, very little radial deformation can occur which creates a radial stress between the two materials and a hoop stress in the jacket. Fragmentation of the jacket occurs if the hoop stress exceeds the material's ultimate stress. The PELE fragmentation dynamics is explored via Finite-Element Method (FEM) simulations using the Autodyn explicit dynamics hydrocode. The numerical results are compared with an analytical model based on wave interactions, as well as with the experimental investigation of Paulus and Schirm (1996). The comparison is based on the mechanical stress in the filling and the qualitative fragmentation of the jacket.

A SPH Method-based Numerical Simulation of the Space Debris Fragments Interaction with Spacecraft Structure Components

Directory of Open Access Journals (Sweden)

V. V. Zelentsov

2017-01-01

Full Text Available Significant amount of space debris available in the near-Earth space is a reason to protect space vehicles from the fragments of space debris. Existing empirical calculation methods do not allow us to estimate quality of developed protection. Experimental verification of protection requires complex and expensive installations that do not allow having a desirable impact velocity. The article proposes to use the ANSYS AUTODYN software environment – a software complex of the nonlinear dynamic analysis to evaluate quality of developed protection. The ANSYS AUTODYN environment is based on the integration methods of a system of equations of continuum mechanics. The SPH (smoothed particle method method is used as a solver. The SPH method is based on the area of sampling by a finite set of the Lagrangian particles that can be represented as the elementary volumes of the medium. In modeling the targets were under attack of 2 and 3 mm spheres and cylinders with 2 mm in bottom diameter and with generator of 2 and 3 mm. The apheres and cylinders are solid and hollow, with a wall thickness of 0.5 mm. The impact velocity of the particles with a target was assumed to be 7.5 km / s. The number of integration cycles in all cases of calculation was assumed to be 1000. The rate of flying debris fragments of the target material as a function of the h / d ratio (h - the thickness of the target, / d - the diameter of a sphere or a cylinder end is obtained. In simulation the sample picture obtained coincides both with results of experimental study carried out at the Tomsk State Technical University and  with results described in the literature.

A method for measurements of neutral fragments kinetic energies released to a specific dissociation threshold: optical translational spectroscopy

International Nuclear Information System (INIS)

Roney, A.; Frigon, C.; Larzilliere, M.

1999-01-01

The optical translational spectroscopy technique, based on the principles of fast ion beam laser spectroscopy (FIBLAS) and translational spectroscopy, allows the kinetic energies study of neutral fragments released through free dissociation of a neutral molecule. This method presents interesting features such as near-threshold energy measurements and selection of a specific dissociation limit. The fragments resulting from free dissociation (not induced) of neutral molecules, produced by charge exchange processes with a fast ion beam, are probed by laser radiation. Monitoring of the laser-induced fluorescence allows high-resolution spectra due to the kinematic compression of the velocity spread. Measurements of kinetic energies released to the second limit of dissociation H(1s) + H(2l) of H 2 are put forth and compared with those obtained by means of off-axis translational spectroscopy

Metagenome Fragment Classification Using -Mer Frequency Profiles

Directory of Open Access Journals (Sweden)

Gail Rosen

2008-01-01

Full Text Available A vast amount of microbial sequencing data is being generated through large-scale projects in ecology, agriculture, and human health. Efficient high-throughput methods are needed to analyze the mass amounts of metagenomic data, all DNA present in an environmental sample. A major obstacle in metagenomics is the inability to obtain accuracy using technology that yields short reads. We construct the unique -mer frequency profiles of 635 microbial genomes publicly available as of February 2008. These profiles are used to train a naive Bayes classifier (NBC that can be used to identify the genome of any fragment. We show that our method is comparable to BLAST for small 25 bp fragments but does not have the ambiguity of BLAST's tied top scores. We demonstrate that this approach is scalable to identify any fragment from hundreds of genomes. It also performs quite well at the strain, species, and genera levels and achieves strain resolution despite classifying ubiquitous genomic fragments (gene and nongene regions. Cross-validation analysis demonstrates that species-accuracy achieves 90% for highly-represented species containing an average of 8 strains. We demonstrate that such a tool can be used on the Sargasso Sea dataset, and our analysis shows that NBC can be further enhanced.

Multiorbital effects in strong-field ionization and dissociation of aligned polar molecules CH3I and CH3Br

Science.gov (United States)

Luo, Sizuo; Zhou, Shushan; Hu, Wenhui; Li, Xiaokai; Ma, Pan; Yu, Jiaqi; Zhu, Ruihan; Wang, Chuncheng; Liu, Fuchun; Yan, Bing; Liu, Aihua; Yang, Yujun; Guo, Fuming; Ding, Dajun

2017-12-01

Controlling the molecular axis offers additional ways to study molecular ionization and dissociation in strong laser fields. We measure the ionization and dissociation yields of aligned polar CH3X (X =I , Br) molecules in a linearly polarized femtosecond laser field. The current data show that maximum ionization occurs when the laser polarization is perpendicular to the molecular C -X axis, and dissociation prefers to occur at the laser polarization parallel to the C -X axis. The observed angular distributions suggest that the parent ions are generated by ionization from the HOMO. The angular distribution of fragment ions indicates that dissociation occurs mainly from an ionic excited state produced by ionization from the HOMO-1.

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

Science.gov (United States)

Azar, R Julian; Horn, Paul Richard; Sundstrom, Eric Jon; Head-Gordon, Martin

2013-02-28

The problem of describing the energy-lowering associated with polarization of interacting molecules is considered in the overlapping regime for self-consistent field wavefunctions. The existing approach of solving for absolutely localized molecular orbital (ALMO) coefficients that are block-diagonal in the fragments is shown based on formal grounds and practical calculations to often overestimate the strength of polarization effects. A new approach using a minimal basis of polarized orthogonal local MOs (polMOs) is developed as an alternative. The polMO basis is minimal in the sense that one polarization function is provided for each unpolarized orbital that is occupied; such an approach is exact in second-order perturbation theory. Based on formal grounds and practical calculations, the polMO approach is shown to underestimate the strength of polarization effects. In contrast to the ALMO method, however, the polMO approach yields results that are very stable to improvements in the underlying AO basis expansion. Combining the ALMO and polMO approaches allows an estimate of the range of energy-lowering due to polarization. Extensive numerical calculations on the water dimer using a large range of basis sets with Hartree-Fock theory and a variety of different density functionals illustrate the key considerations. Results are also presented for the polarization-dominated Na(+)CH4 complex. Implications for energy decomposition analysis of intermolecular interactions are discussed.

A multi-method analysis of forest fragmentation and loss: The case ...

African Journals Online (AJOL)

Lazie

2014-02-01

Feb 1, 2014 ... mented, where the fragmented landscape represents the endpoint of the ... For example, some plants can only be pollinated by a certain kind of bird or ... tropical forests, and of the remainder, temperate and boreal forests ...

Extended discrete-ordinate method considering full polarization state

Energy Technology Data Exchange (ETDEWEB)

Box, Michael A. [School of Physics, University of New South Wales (Australia)]. E-mail: m.box@unsw.edu.au; Qin Yi [School of Physics, University of New South Wales (Australia)]. E-mail: yi.qin@csiro.au

2006-01-15

This paper presents an extension to the standard discrete-ordinate method (DOM) to consider generalized sources including: beam sources which can be placed at any (vertical) position and illuminate in any direction, thermal emission from the atmosphere and angularly distributed sources which illuminate from a surface as continuous functions of zenith and azimuth angles. As special cases, the thermal emission from the surface and deep space can be implemented as angularly distributed sources. Analytical-particular solutions for all source types are derived using the infinite medium Green's function. Radiation field zenith angle interpolation using source function integration is developed for all source types. The development considers the full state of polarization, including the sources (as applicable) and the (BRDF) surface, but the development can be reduced easily to scalar problems and is ready to be implemented in a single set of code for both scalar and vector radiative transfer computation.

PolarTREC—A Model Program for Taking Polar Literacy into the Future

Science.gov (United States)

Warburton, J.; Timm, K.; Larson, A. M.

2009-12-01

Polar TREC—Teachers and Researchers Exploring and Collaborating, is a three-year (2007-2009) NSF-funded International Polar Year (IPY) teacher professional development program that advances Science, Technology, Engineering, and Mathematics (STEM) education by improving teacher content knowledge and instructional practices through Teacher Research Experiences (TRE) in the Arctic and Antarctic. Leveraging profound changes and fascinating science taking place in the polar regions, PolarTREC broadly disseminates activities and products to students, educators, researchers, and the public, connecting them with the Arctic and Antarctica and sustaining the widespread interest in the polar regions and building on the enthusiasm that was generated through IPY. Central to the PolarTREC Teacher Research Experience Model, over 40 teachers have spent two to eight weeks participating in hands-on research in the polar regions and sharing their experiences with diverse audiences via live events, online multimedia journals, and interactive bulletin boards. The Connecting Arctic/Antarctic Researchers and Educators (CARE) Network unifies learning community members participants, alumni, and others, developing a sustainable association of education professionals networking to share and apply polar STEM content and pedagogical skills. Educator and student feedback from preliminary results of the program evaluation has shown that PolarTREC’s comprehensive program activities have many positive impacts on educators and their ability to teach science concepts and improve their teaching methods. Additionally, K-12 students polled in interest surveys showed significant changes in key areas including amount of time spent in school exploring research activities, importance of understanding science for future work, importance of understanding the polar regions as a person in today’s world, as well as increased self-reported knowledge and interest in numerous science content areas. Building

Telomere Restriction Fragment (TRF) Analysis.

Science.gov (United States)

Mender, Ilgen; Shay, Jerry W

2015-11-20

While telomerase is expressed in ~90% of primary human tumors, most somatic tissue cells except transiently proliferating stem-like cells do not have detectable telomerase activity (Shay and Wright, 1996; Shay and Wright, 2001). Telomeres progressively shorten with each cell division in normal cells, including proliferating stem-like cells, due to the end replication (lagging strand synthesis) problem and other causes such as oxidative damage, therefore all somatic cells have limited cell proliferation capacity (Hayflick limit) (Hayflick and Moorhead, 1961; Olovnikov, 1973). The progressive telomere shortening eventually leads to growth arrest in normal cells, which is known as replicative senescence (Shay et al. , 1991). Once telomerase is activated in cancer cells, telomere length is stabilized by the addition of TTAGGG repeats to the end of chromosomes, thus enabling the limitless continuation of cell division (Shay and Wright, 1996; Shay and Wright, 2001). Therefore, the link between aging and cancer can be partially explained by telomere biology. There are many rapid and convenient methods to study telomere biology such as Telomere Restriction Fragment (TRF), Telomere Repeat Amplification Protocol (TRAP) (Mender and Shay, 2015b) and Telomere dysfunction Induced Foci (TIF) analysis (Mender and Shay, 2015a). In this protocol paper we describe Telomere Restriction Fragment (TRF) analysis to determine average telomeric length of cells. Telomeric length can be indirectly measured by a technique called Telomere Restriction Fragment analysis (TRF). This technique is a modified Southern blot, which measures the heterogeneous range of telomere lengths in a cell population using the length distribution of the terminal restriction fragments (Harley et al. , 1990; Ouellette et al. , 2000). This method can be used in eukaryotic cells. The description below focuses on the measurement of human cancer cells telomere length. The principle of this method relies on the lack of

A linear relationship between crystal size and fragment binding time observed crystallographically: implications for fragment library screening using acoustic droplet ejection.

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Krystal Cole

Full Text Available High throughput screening technologies such as acoustic droplet ejection (ADE greatly increase the rate at which X-ray diffraction data can be acquired from crystals. One promising high throughput screening application of ADE is to rapidly combine protein crystals with fragment libraries. In this approach, each fragment soaks into a protein crystal either directly on data collection media or on a moving conveyor belt which then delivers the crystals to the X-ray beam. By simultaneously handling multiple crystals combined with fragment specimens, these techniques relax the automounter duty-cycle bottleneck that currently prevents optimal exploitation of third generation synchrotrons. Two factors limit the speed and scope of projects that are suitable for fragment screening using techniques such as ADE. Firstly, in applications where the high throughput screening apparatus is located inside the X-ray station (such as the conveyor belt system described above, the speed of data acquisition is limited by the time required for each fragment to soak into its protein crystal. Secondly, in applications where crystals are combined with fragments directly on data acquisition media (including both of the ADE methods described above, the maximum time that fragments have to soak into crystals is limited by evaporative dehydration of the protein crystals during the fragment soak. Here we demonstrate that both of these problems can be minimized by using small crystals, because the soak time required for a fragment hit to attain high occupancy depends approximately linearly on crystal size.

System for measuring of proton polarization in polarized target

International Nuclear Information System (INIS)

Derkach, A.Ya.; Lukhanin, A.A.; Karnaukhov, I.M.; Kuz'menko, V.S.; Telegin, Yu.N.; Trotsenko, V.I.; Chechetenko, V.F.

1981-01-01

Measurement system of proton polarization in the target, which uses the method of nuclear magnetic resonance is described. To record the signal of NMR-absorption a parallel Q-meter of voltage with analogous subtraction of resonance characteristics of measurement circuit is used. To obtain gradual sensitivity of the system to polarization state in the whole volume of the target the measurement coils is made of tape conductor. The analysis and mathematical modelling of Q-meter are carried out. Corrections for nonlinearity and dispersion are calculated. Key diagrams of the main electron blocks of Q-meter are presented. The system described operates on line with the M6000 computer. Total error of measurement of polarization value of free protons in the target does not exceed 6% [ru

Production of a phage-displayed single chain variable fragment ...

African Journals Online (AJOL)

Purpose: To develop specific single chain variable fragments (scFv) against infectious bursal disease virus (IBDV) via phage display technology. Methods: Purified viruses were initially applied for iterative panning rounds of scFv phage display libraries. The binding ability of the selected scFv antibody fragments against the ...

Dynamics and instabilities in nuclear fragmentation

International Nuclear Information System (INIS)

Colonna, M.; Guarnera, A.; Di Toro, M.; Latora, V.; Smerzi, A.; Catania Univ.

1993-01-01

A general procedure to identify instability regions which lead to multifragmentation events is presented. The method covers all possible sources of dynamical instabilities. Informations on the instability point, like the time when the nuclear system enters the critical region, the most unstable modes and the time constant of the exponential growing of the relative variances, are deduced without any numerical bias. Important memory effects in the fragmentation pattern are revealed. Some hints towards a fully dynamical picture of fragmentation processes are finally suggested. (author) 7 refs., 3 figs

Nuclear-physical investigations with oriented nuclei and polarized neutrons

International Nuclear Information System (INIS)

Alfimenkov, V.P.; Pikel'ner, L.B.; Sharapov, Eh.I.

1980-01-01

Several experiments with oriented nuclei and polarized neutrons are considered, as well as some methods of polarization of neutrons and nuclei. Experiments on the study of spin dependence of neutron cross sections for fissionable and nonfissionable nuclei interaction of polarized neutrons with polarized nuclei as well as measurement of magnetic momenta of compound-states of rare-earth nuclei. Described are some investigations with thermal neutrons: study on spin dependence of neutron scattering length with nuclei and gamma radiation of neutron radiation capture. Difficulties of production of high-intensive polarized neutron beams and construction of oriented targets are noted. Neutron polarization by transmission of them through a polarized proton target is the most universal method (out of existing methods) in the energy range under consideration [ru

Polarization recovery through scattering media.

Science.gov (United States)

de Aguiar, Hilton B; Gigan, Sylvain; Brasselet, Sophie

2017-09-01

The control and use of light polarization in optical sciences and engineering are widespread. Despite remarkable developments in polarization-resolved imaging for life sciences, their transposition to strongly scattering media is currently not possible, because of the inherent depolarization effects arising from multiple scattering. We show an unprecedented phenomenon that opens new possibilities for polarization-resolved microscopy in strongly scattering media: polarization recovery via broadband wavefront shaping. We demonstrate focusing and recovery of the original injected polarization state without using any polarizing optics at the detection. To enable molecular-level structural imaging, an arbitrary rotation of the input polarization does not degrade the quality of the focus. We further exploit the robustness of polarization recovery for structural imaging of biological tissues through scattering media. We retrieve molecular-level organization information of collagen fibers by polarization-resolved second harmonic generation, a topic of wide interest for diagnosis in biomedical optics. Ultimately, the observation of this new phenomenon paves the way for extending current polarization-based methods to strongly scattering environments.

Gene Prediction in Metagenomic Fragments with Deep Learning

Directory of Open Access Journals (Sweden)

Shao-Wu Zhang

2017-01-01

Full Text Available Next generation sequencing technologies used in metagenomics yield numerous sequencing fragments which come from thousands of different species. Accurately identifying genes from metagenomics fragments is one of the most fundamental issues in metagenomics. In this article, by fusing multifeatures (i.e., monocodon usage, monoamino acid usage, ORF length coverage, and Z-curve features and using deep stacking networks learning model, we present a novel method (called Meta-MFDL to predict the metagenomic genes. The results with 10 CV and independent tests show that Meta-MFDL is a powerful tool for identifying genes from metagenomic fragments.

Electrochemical Cathodic Polarization, a Simplified Method That Can Modified and Increase the Biological Activity of Titanium Surfaces: A Systematic Review.

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Jose Carlos Bernedo Alcazar

Full Text Available The cathodic polarization seems to be an electrochemical method capable of modifying and coat biomolecules on titanium surfaces, improving the surface activity and promoting better biological responses.The aim of the systematic review is to assess the scientific literature to evaluate the cellular response produced by treatment of titanium surfaces by applying the cathodic polarization technique.The literature search was performed in several databases including PubMed, Web of Science, Scopus, Science Direct, Scielo and EBSCO Host, until June 2016, with no limits used. Eligibility criteria were used and quality assessment was performed following slightly modified ARRIVE and SYRCLE guidelines for cellular studies and animal research.Thirteen studies accomplished the inclusion criteria and were considered in the review. The quality of reporting studies in animal models was low and for the in vitro studies it was high. The in vitro and in vivo results reported that the use of cathodic polarization promoted hydride surfaces, effective deposition, and adhesion of the coated biomolecules. In the experimental groups that used the electrochemical method, cellular viability, proliferation, adhesion, differentiation, or bone growth were better or comparable with the control groups.The use of the cathodic polarization method to modify titanium surfaces seems to be an interesting method that could produce active layers and consequently enhance cellular response, in vitro and in vivo animal model studies.

FragIt: a tool to prepare input files for fragment based quantum chemical calculations.

Directory of Open Access Journals (Sweden)

Casper Steinmann

Full Text Available Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations without expert knowledge. To facilitate the use of such methods, software tools need to be available to support these methods and help to set up reasonable input files which will lower the barrier of entry for usage by non-experts. Previous tools relies on specific annotations in structure files for automatic and successful fragmentation such as residues in PDB files. We present a general fragmentation methodology and accompanying tools called FragIt to help setup these calculations. FragIt uses the SMARTS language to locate chemically appropriate fragments in large structures and is applicable to fragmentation of any molecular system given suitable SMARTS patterns. We present SMARTS patterns of fragmentation for proteins, DNA and polysaccharides, specifically for D-galactopyranose for use in cyclodextrins. FragIt is used to prepare input files for the Fragment Molecular Orbital method in the GAMESS program package, but can be extended to other computational methods easily.

Nuclear fragmentation

International Nuclear Information System (INIS)

Chung, K.C.

1989-01-01

An introduction to nuclear fragmentation, with emphasis in percolation ideas, is presented. The main theoretical models are discussed and as an application, the uniform expansion approximation is presented and the statistical multifragmentation model is used to calculate the fragment energy spectra. (L.C.)

Predicting Flavin and Nicotinamide Adenine Dinucleotide-Binding Sites in Proteins Using the Fragment Transformation Method

Directory of Open Access Journals (Sweden)

Chih-Hao Lu

2015-01-01

Full Text Available We developed a computational method to identify NAD- and FAD-binding sites in proteins. First, we extracted from the Protein Data Bank structures of proteins that bind to at least one of these ligands. NAD-/FAD-binding residue templates were then constructed by identifying binding residues through the ligand-binding database BioLiP. The fragment transformation method was used to identify structures within query proteins that resembled the ligand-binding templates. By comparing residue types and their relative spatial positions, potential binding sites were identified and a ligand-binding potential for each residue was calculated. Setting the false positive rate at 5%, our method predicted NAD- and FAD-binding sites at true positive rates of 67.1% and 68.4%, respectively. Our method provides excellent results for identifying FAD- and NAD-binding sites in proteins, and the most important is that the requirement of conservation of residue types and local structures in the FAD- and NAD-binding sites can be verified.

Polarized proton collider at RHIC

International Nuclear Information System (INIS)

Alekseev, I.; Allgower, C.; Bai, M.; Batygin, Y.; Bozano, L.; Brown, K.; Bunce, G.; Cameron, P.; Courant, E.; Erin, S.; Escallier, J.; Fischer, W.; Gupta, R.; Hatanaka, K.; Huang, H.; Imai, K.; Ishihara, M.; Jain, A.; Lehrach, A.; Kanavets, V.; Katayama, T.; Kawaguchi, T.; Kelly, E.; Kurita, K.; Lee, S.Y.; Luccio, A.; MacKay, W.W.; Mahler, G.; Makdisi, Y.; Mariam, F.; McGahern, W.; Morgan, G.; Muratore, J.; Okamura, M.; Peggs, S.; Pilat, F.; Ptitsin, V.; Ratner, L.; Roser, T.; Saito, N.; Satoh, H.; Shatunov, Y.; Spinka, H.; Syphers, M.; Tepikian, S.; Tominaka, T.; Tsoupas, N.; Underwood, D.; Vasiliev, A.; Wanderer, P.; Willen, E.; Wu, H.; Yokosawa, A.; Zelenski, A.N.

2003-01-01

In addition to heavy ion collisions (RHIC Design Manual, Brookhaven National Laboratory), RHIC will also collide intense beams of polarized protons (I. Alekseev, et al., Design Manual Polarized Proton Collider at RHIC, Brookhaven National Laboratory, 1998, reaching transverse energies where the protons scatter as beams of polarized quarks and gluons. The study of high energy polarized protons beams has been a long term part of the program at BNL with the development of polarized beams in the Booster and AGS rings for fixed target experiments. We have extended this capability to the RHIC machine. In this paper we describe the design and methods for achieving collisions of both longitudinal and transverse polarized protons in RHIC at energies up to √s=500 GeV

Polarization: A must for fusion

Directory of Open Access Journals (Sweden)

Didelez J.-P.

2013-11-01

Full Text Available The complete polarization of DT fuel would increase the fusion reactivity by 50% in magnetic as well as in inertial confinements. The persistence of polarization in a fusion process could be tested, using a terawatt laser hitting a polarized HD target. The polarized deuterons heated in the plasma induced by the laser can fuse producing a 3He and a neutron in the final state. The angular distribution of the emitted neutrons and the change in the corresponding total Cross Section (CS can sign the polarization persistence. The polarization of solid H2, D2 or T2 Hydrogen isotopes is very difficult. However, it has been possible to polarize HD, a hetero-molecular form of Hydrogen, by static polarization, at very low temperature and very high field. The radioactivity of DT molecules forbids there high polarization by the static method, therefore one has to develop the Dynamic Nuclear Polarization (DNP by RF transitions. The DNP of HD has been investigated in the past. The magnetic properties of HD and DT molecules are very similar, it is therefore expected that any polarization result obtained with HD could be extrapolated to DT.

QSPR studies for predicting polarity parameter of organic compounds in methanol using support vector machine and enhanced replacement method.

Science.gov (United States)

Golmohammadi, H; Dashtbozorgi, Z

2016-12-01

In the present work, enhanced replacement method (ERM) and support vector machine (SVM) were used for quantitative structure-property relationship (QSPR) studies of polarity parameter (p) of various organic compounds in methanol in reversed phase liquid chromatography based on molecular descriptors calculated from the optimized structures. Diverse kinds of molecular descriptors were calculated to encode the molecular structures of compounds, such as geometric, thermodynamic, electrostatic and quantum mechanical descriptors. The variable selection method of ERM was employed to select an optimum subset of descriptors. The five descriptors selected using ERM were used as inputs of SVM to predict the polarity parameter of organic compounds in methanol. The coefficient of determination, r 2 , between experimental and predicted polarity parameters for the prediction set by ERM and SVM were 0.952 and 0.982, respectively. Acceptable results specified that the ERM approach is a very effective method for variable selection and the predictive aptitude of the SVM model is superior to those obtained by ERM. The obtained results demonstrate that SVM can be used as a substitute influential modeling tool for QSPR studies.

Production and characterization of anti-human IgG F(ab')2 antibody fragment.

Science.gov (United States)

Valedkarimi, Zahra; Nasiri, Hadi; Aghebati-Maleki, Leili; Abdolalizadeh, Jalal; Esparvarinha, Mojghan; Majidi, Jafar

2018-04-10

In present study an optimized protocol for the separation of antibodies into antigen-binding fragments F(ab')2 using pepsin digestion was investigated. The production of these fragments is a consequential step in the development of medical research, treatment and diagnosis. For production of polyclonal antibody rabbit received antigen in four steps. The rabbit serum at 1/128000 dilution showed high absorbance in reaction with human IgG at the designed ELISA method. Rabbit IgG was purified by Ion-Exchange Chromatography (IEC) method. Purity was assessed by SDS-PAGE method. In non-reduced condition only one band was seen in about 150 kDa MW position and in reduced form, two bands were seen in 50 and 25 kDa MW positions. Rabbit IgG was digested by pepsin enzyme. The antibody fragments solution was applied to Gel filtration column to isolate the F(ab')2. Non-reduced SDS-PAGE for determining the purity of F(ab')2 fragment resulted in one band in 100 kDa corresponds to F(ab')2 fragment and a band in 150 kDa MW position corresponds to undigested IgG antibodies. The activities of FITC conjugated F(ab')2 fragment and commercial ones were compared using flowcytometry method. The activity results implied that the FITC conjugated- anti human F(ab')2 fragment worked as efficiently as the commercial one.

Modification of the method of polarized orbitals for electron--alkali-metal scattering: Application to e-Li

International Nuclear Information System (INIS)

Bhatia, A.K.; Temkin, A.; Silver, A.; Sullivan, E.C.

1978-01-01

The method of polarized orbitals is modified to treat low-energy scattering of electrons from highly polarizable systems, specifically alkali-metal atoms. The modification is carried out in the particular context of the e-Li system, but the procedure is general; it consists of modifying the polarized orbital, so that when used in the otherwise orthodox form of the method, it gives (i) the correct electron affinity of the negative ion (in this case Li - ), (ii) the proper (i.e., Levinson-Swan) number of nodes of the associated zero-energy scattering orbital, and (iii) the correct polarizability. A procedure is devised whereby the scattering length can be calculated from the (known) electron affinity without solving the bound-state equation. Using this procedure we adduce a 1 S scattering length of 8.69a 0 . (The 3 S scattering length is -9.22a 0 .) The above modifications can also be carried out in the (lesser) exchange adiabatic approximation. However, they lead to qualitatively incorrect 3 S phase shifts. The modified polarized-orbital phase shifts are qualitatively similar to close-coupling and elaborate variational calculations. Quantitative differences from the latter calculations, however, remain; they are manifested most noticeably in the very-low-energy total and differential spin-flip cross sections

A new method for the measurement of the polarization characteristics of ferromagnetic films on ultracold neutrons

International Nuclear Information System (INIS)

Taran, Yu.V.

1985-01-01

A new method has been developed for measuring the polarization characteristics of ferromagnetic films on ultracold neutrons (UCN) by single-, double- and triple-transmission of UCN beam through one and the same film. To realize the method an installation has been proposed consisting of the two UCN storage traps connected with a mirror neutron guide. An investigated film is placed in the slit in the middle of the neutron guide. On both sides of the film a spin-flipper is installed bottle is equiped with three neutron values which permit filling in the bottle with UCN and allow oneto let UCN out to the neutron guide or detector. The neutrons once let out from one bottle into the neutron guide are caught by the other. The film can be moved out of the neutron guide or rotated. By manipulating with spin-flippers and the film one may take the integral polarization parameters of the film: transmission, polarizing and analysing efficiencies, so-called S-factor, which is the fourth independent linear combination of the elements of the square 2x2 transmission matrix of the film. The measurement parameters help to restore the film transmission matrix. Then a comparison is drawn with the theoretical models of UCN depolarization on transmission through a ferromagnetic film

Advances in fragment-based drug discovery platforms.

Science.gov (United States)

Orita, Masaya; Warizaya, Masaichi; Amano, Yasushi; Ohno, Kazuki; Niimi, Tatsuya

2009-11-01

Fragment-based drug discovery (FBDD) has been established as a powerful alternative and complement to traditional high-throughput screening techniques for identifying drug leads. At present, this technique is widely used among academic groups as well as small biotech and large pharmaceutical companies. In recent years, > 10 new compounds developed with FBDD have entered clinical development, and more and more attention in the drug discovery field is being focused on this technique. Under the FBDD approach, a fragment library of relatively small compounds (molecular mass = 100 - 300 Da) is screened by various methods and the identified fragment hits which normally weakly bind to the target are used as starting points to generate more potent drug leads. Because FBDD is still a relatively new drug discovery technology, further developments and optimizations in screening platforms and fragment exploitation can be expected. This review summarizes recent advances in FBDD platforms and discusses the factors important for the successful application of this technique. Under the FBDD approach, both identifying the starting fragment hit to be developed and generating the drug lead from that starting fragment hit are important. Integration of various techniques, such as computational technology, X-ray crystallography, NMR, surface plasmon resonance, isothermal titration calorimetry, mass spectrometry and high-concentration screening, must be applied in a situation-appropriate manner.

Extraction of Phrase-Structure Fragments with a Linear Average Time Tree-Kernel

NARCIS (Netherlands)

van Cranenburgh, Andreas

2014-01-01

We present an algorithm and implementation for extracting recurring fragments from treebanks. Using a tree-kernel method the largest common fragments are extracted from each pair of trees. The algorithm presented achieves a thirty-fold speedup over the previously available method on the Wall Street

BcL-xL Conformational Changes upon Fragment Binding Revealed by NMR

Science.gov (United States)

Aguirre, Clémentine; ten Brink, Tim; Walker, Olivier; Guillière, Florence; Davesne, Dany; Krimm, Isabelle

2013-01-01

Protein-protein interactions represent difficult but increasingly important targets for the design of therapeutic compounds able to interfere with biological processes. Recently, fragment-based strategies have been proposed as attractive approaches for the elaboration of protein-protein surface inhibitors from fragment-like molecules. One major challenge in targeting protein-protein interactions is related to the structural adaptation of the protein surface upon molecular recognition. Methods capable of identifying subtle conformational changes of proteins upon fragment binding are therefore required at the early steps of the drug design process. In this report we present a fast NMR method able to probe subtle conformational changes upon fragment binding. The approach relies on the comparison of experimental fragment-induced Chemical Shift Perturbation (CSP) of amine protons to CSP simulated for a set of docked fragment poses, considering the ring-current effect from fragment binding. We illustrate the method by the retrospective analysis of the complex between the anti-apoptotic Bcl-xL protein and the fragment 4′-fluoro-[1,1′-biphenyl]-4-carboxylic acid that was previously shown to bind one of the Bcl-xL hot spots. The CSP-based approach shows that the protein undergoes a subtle conformational rearrangement upon interaction, for residues located in helices 2, 3 and the very beginning of 5. Our observations are corroborated by residual dipolar coupling measurements performed on the free and fragment-bound forms of the Bcl-xL protein. These NMR-based results are in total agreement with previous molecular dynamic calculations that evidenced a high flexibility of Bcl-xL around the binding site. Here we show that CSP of protein amine protons are useful and reliable structural probes. Therefore, we propose to use CSP simulation to assess protein conformational changes upon ligand binding in the fragment-based drug design approach. PMID:23717610

General method for calculating polarization electric fields produced by auroral Cowling mechanism and application examples

Science.gov (United States)

Vanhamäki, Heikki; Amm, Olaf; Fujii, Ryo; Yoshikawa, Aki; Ieda, Aki

2013-04-01

The Cowling mechanism is characterized by the generation of polarization space charges in the ionosphere in consequence of a partial or total blockage of FAC flowing between the ionosphere and the magnetosphere. Thus a secondary polarization electric field builds up in the ionosphere, which guarantees that the whole (primary + secondary) ionospheric current system is again in balance with the FAC. In the Earth's ionosphere the Cowling mechanism is long known to operate in the equatorial electrojet, and several studies indicate that it is important also in auroral current systems. We present a general method for calculate the secondary polarization electric field, when the ionospheric conductances, the primary (modeled) or the total (measured) electric field, and the Cowling efficiency are given. Here the Cowling efficiency is defined as the fraction of the divergent Hall current canceled by secondary Pedersen current. In contrast to previous studies, our approach is a general solution which is not limited to specific geometrical setups (like an auroral arc), and all parameters may have any kind of spatial dependence. The solution technique is based on spherical elementary current (vector) systems (SECS). This way, we avoid the need to specify explicit boundary conditions for the searched polarization electric field or its potential, which would be required if the problem was solved in a differential equation approach. Instead, we solve an algebraic matrix equation, for which the implicit boundary condition that the divergence of the polarization electric field vanishes outside our analysis area is sufficient. In order to illustrate the effect of Cowling mechanism on ionospheric current systems, we apply our method to two simple models of auroral electrodynamic situations: 1) a mesoscale strong conductance enhancement in the early morning sector within a relatively weak southward primary electric field, 2) a morning sector auroral arc with only a weak conductance

Some comments on jet fragmentation models and sup(α)s determinations

International Nuclear Information System (INIS)

Sjoestrand, T.

1984-03-01

A number of interrelated topics on jet properties in e + e - annihilation is discussed. The need for different αsub(s) values in different fragmentation models is explained, with particular emphasis on the sensitivity to the choice of momentum conservation scheme in independent fragmentation models. Also other factors leading to a broad range of experimental αsub(s) values are discussed. Old and new methods to distinguish different fragmentation models are presented, with particular emphasis on gluon jet fragmentation properties. (orig.)

On feasibility of the experiments with a polarized deuteron beam and a polarized target at Charles University in relation with polarized fusion

International Nuclear Information System (INIS)

Plis, Yu.A.

2001-01-01

There is an interest in the problem of polarized fusion with the neutron-free d 3 He reaction. Up to now, the experimental data on the cross sections of two dd reactions, which produce neutrons at once or through secondary dt reaction, are absent for polarized deuterons. There is a relatively cheap way to carry out the experiments with polarized deuterons at the Charles University in Prague. A polarized deuteron beam with energy from 100 keV up to approximately 1 MeV may be produced on the Van de Graaff accelerator by the channeling of a deuteron beam through magnetized Ni single crystal foil, according M. Kaminsky [Phys. Rev. Lett. 23, 819 (1969)]. This method permits to produce a polarized deuteron beam of an energy ≤1 MeV with a current of ∼1 nA, vector polarization P 3 up to 2/3 and tensor polarization P 33 =0. It will be necessary to modify the existing polarized target at Charles University for work with a low energy deuteron beam [N. S. Borisov et al., Nucl. Instr. and Meth. A 345, 421 (1994)

Source of spin polarized electrons

International Nuclear Information System (INIS)

Pierce, D.T.; Meier, F.A.; Siegmann, H.C.

1976-01-01

A method is described of producing intense beams of polarized free electrons in which a semiconductor with a spin orbit split valence band and negative electron affinity is used as a photocathode and irradiated with circularly polarized light

Gamma Radiation from Fission Fragments Experimental Apparatus-Mass Spectrum Resolution

Energy Technology Data Exchange (ETDEWEB)

Higbie, Jack

1969-08-15

The gamma-radiation from fission fragments was studied as a function of the fragment mass. The mass was determined from the fragment energies using solid state detectors. The mass resolution which can be achieved by this method is treated in detail. The average initial fragment mass and the initial mass resolution is calculated as a function of the measured (apparent) mass yield for three different thicknesses of the fissile material deposit. This treatment gives a clear indication of those factors most important for good mass resolution work. A detailed description of the experimental apparatus is given in the appendices.

A method for automatic grain segmentation of multi-angle cross-polarized microscopic images of sandstone

Science.gov (United States)

Jiang, Feng; Gu, Qing; Hao, Huizhen; Li, Na; Wang, Bingqian; Hu, Xiumian

2018-06-01

Automatic grain segmentation of sandstone is to partition mineral grains into separate regions in the thin section, which is the first step for computer aided mineral identification and sandstone classification. The sandstone microscopic images contain a large number of mixed mineral grains where differences among adjacent grains, i.e., quartz, feldspar and lithic grains, are usually ambiguous, which make grain segmentation difficult. In this paper, we take advantage of multi-angle cross-polarized microscopic images and propose a method for grain segmentation with high accuracy. The method consists of two stages, in the first stage, we enhance the SLIC (Simple Linear Iterative Clustering) algorithm, named MSLIC, to make use of multi-angle images and segment the images as boundary adherent superpixels. In the second stage, we propose the region merging technique which combines the coarse merging and fine merging algorithms. The coarse merging merges the adjacent superpixels with less evident boundaries, and the fine merging merges the ambiguous superpixels using the spatial enhanced fuzzy clustering. Experiments are designed on 9 sets of multi-angle cross-polarized images taken from the three major types of sandstones. The results demonstrate both the effectiveness and potential of the proposed method, comparing to the available segmentation methods.

String fragmentation; La fragmentation des cordes

Energy Technology Data Exchange (ETDEWEB)

Drescher, H.J.; Werner, K. [Laboratoire de Physique Subatomique et des Technologies Associees - SUBATECH, Centre National de la Recherche Scientifique, 44 - Nantes (France)

1997-10-01

The classical string model is used in VENUS as a fragmentation model. For the soft domain simple 2-parton strings were sufficient, whereas for higher energies up to LHC, the perturbative regime of the QCD gives additional soft gluons, which are mapped on the string as so called kinks, energy singularities between the leading partons. The kinky string model is chosen to handle fragmentation of these strings by application of the Lorentz invariant area law. The `kinky strings` model, corresponding to the perturbative gluons coming from pQCD, takes into consideration this effect by treating the partons and gluons on the same footing. The decay law is always the Artru-Menessier area law which is the most realistic since it is invariant to the Lorentz and gauge transformations. For low mass strings a manipulation of the rupture point is necessary if the string corresponds already to an elementary particle determined by the mass and the flavor content. By means of the fragmentation model it will be possible to simulate the data from future experiments at LHC and RHIC 3 refs.

Fragment separator momentum compression schemes

Energy Technology Data Exchange (ETDEWEB)

Bandura, Laura, E-mail: bandura@anl.gov [Facility for Rare Isotope Beams (FRIB), 1 Cyclotron, East Lansing, MI 48824-1321 (United States); National Superconducting Cyclotron Lab, Michigan State University, 1 Cyclotron, East Lansing, MI 48824-1321 (United States); Erdelyi, Bela [Argonne National Laboratory, Argonne, IL 60439 (United States); Northern Illinois University, DeKalb, IL 60115 (United States); Hausmann, Marc [Facility for Rare Isotope Beams (FRIB), 1 Cyclotron, East Lansing, MI 48824-1321 (United States); Kubo, Toshiyuki [RIKEN Nishina Center, RIKEN, Wako (Japan); Nolen, Jerry [Argonne National Laboratory, Argonne, IL 60439 (United States); Portillo, Mauricio [Facility for Rare Isotope Beams (FRIB), 1 Cyclotron, East Lansing, MI 48824-1321 (United States); Sherrill, Bradley M. [National Superconducting Cyclotron Lab, Michigan State University, 1 Cyclotron, East Lansing, MI 48824-1321 (United States)

2011-07-21

We present a scheme to use a fragment separator and profiled energy degraders to transfer longitudinal phase space into transverse phase space while maintaining achromatic beam transport. The first order beam optics theory of the method is presented and the consequent enlargement of the transverse phase space is discussed. An interesting consequence of the technique is that the first order mass resolving power of the system is determined by the first dispersive section up to the energy degrader, independent of whether or not momentum compression is used. The fragment separator at the Facility for Rare Isotope Beams is a specific application of this technique and is described along with simulations by the code COSY INFINITY.

Fragment separator momentum compression schemes

International Nuclear Information System (INIS)

Bandura, Laura; Erdelyi, Bela; Hausmann, Marc; Kubo, Toshiyuki; Nolen, Jerry; Portillo, Mauricio; Sherrill, Bradley M.

2011-01-01

We present a scheme to use a fragment separator and profiled energy degraders to transfer longitudinal phase space into transverse phase space while maintaining achromatic beam transport. The first order beam optics theory of the method is presented and the consequent enlargement of the transverse phase space is discussed. An interesting consequence of the technique is that the first order mass resolving power of the system is determined by the first dispersive section up to the energy degrader, independent of whether or not momentum compression is used. The fragment separator at the Facility for Rare Isotope Beams is a specific application of this technique and is described along with simulations by the code COSY INFINITY.

A new and efficient culture method for porcine bone marrow-derived M1- and M2-polarized macrophages.

Science.gov (United States)

Gao, Jiye; Scheenstra, Maaike R; van Dijk, Albert; Veldhuizen, Edwin J A; Haagsman, Henk P

2018-06-01

Macrophages play an important role in the innate immune system as part of the mononuclear phagocyte system (MPS). They have a pro-inflammatory signature (M1-polarized macrophages) or anti-inflammatory signature (M2-polarized macrophages) based on expression of surface receptors and secretion of cytokines. However, very little is known about the culture of macrophages from pigs and more specific about the M1 and M2 polarization in vitro. Porcine monocytes or mononuclear bone marrow cells were used to culture M1- and M2-polarized macrophages in the presence of GM-CSF and M-CSF, respectively. Surface receptor expression was measured with flow cytometry and ELISA was used to quantify cytokine secretion in response to LPS and PAM 3 CSK 4 stimulation. Human monocyte-derived macrophages were used as control. Porcine M1- and M2-polarized macrophages were cultured best using porcine GM-CSF and murine M-CSF, respectively. Cultures from bone marrow cells resulted in a higher yield M1- and M2-polarized macrophages which were better comparable to human monocyte-derived macrophages than cultures from porcine monocytes. Porcine M1-polarized macrophages displayed the characteristic fried egg shape morphology, lower CD163 expression and low IL-10 production. Porcine M2-polarized macrophages contained the spindle-like morphology, higher CD163 expression and high IL-10 production. Porcine M1- and M2-polarized macrophages can be most efficiently cultured from mononuclear bone marrow cells using porcine GM-CSF and murine M-CSF. The new culture method facilitates more refined studies of porcine macrophages in vitro, important for both porcine and human health since pigs are increasingly used as model for translational research. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

Synthesis and properties of 1,3-dioxo-1H-inden-2(3H)-ylidene fragment and (3-(dicyanomethylene)-5,5-dimethylcyclohex-1-enyl)vinyl fragment containing derivatives of azobenzene for holographic recording materials

Science.gov (United States)

Zarins, Elmars; Kokars, Valdis; Ozols, Andris; Augustovs, Peteris

2011-06-01

New glassy 1,3-dioxo-1H-inden-2(3H)-ylidene fragment und (3-(dicyanomethylene)-5,5-dimethylcyclohex-1-enyl)vinyl fragment containing push-pull type derivatives of azobenzene able to create thin layers have been synthesized. Thin films of synthesized glasses for holographic recording were prepared using spin coating technique from saturated chloroform solution. Holographic grating recording in films of 6a-b, 7 and 12 has been experimentally studied at 633 and 532 nm in both transmission and reflection modes with p-p recording beam polarizations. The film 12 was found to be the most efficient at both wavelengths in transmission mode exhibiting the maximum self-diffraction efficiency of 9.9% at 633 nm, and 15.3% at 532 nm. The film of 6a was the most efficient in reflection mode with the maximum selfdiffraction efficiency of about 3%.

Building a better fragment library for de novo protein structure prediction.

Directory of Open Access Journals (Sweden)

Saulo H P de Oliveira

Full Text Available Fragment-based approaches are the current standard for de novo protein structure prediction. These approaches rely on accurate and reliable fragment libraries to generate good structural models. In this work, we describe a novel method for structure fragment library generation and its application in fragment-based de novo protein structure prediction. The importance of correct testing procedures in assessing the quality of fragment libraries is demonstrated. In particular, the exclusion of homologs to the target from the libraries to correctly simulate a de novo protein structure prediction scenario, something which surprisingly is not always done. We demonstrate that fragments presenting different predominant predicted secondary structures should be treated differently during the fragment library generation step and that exhaustive and random search strategies should both be used. This information was used to develop a novel method, Flib. On a validation set of 41 structurally diverse proteins, Flib libraries presents both a higher precision and coverage than two of the state-of-the-art methods, NNMake and HHFrag. Flib also achieves better precision and coverage on the set of 275 protein domains used in the two previous experiments of the the Critical Assessment of Structure Prediction (CASP9 and CASP10. We compared Flib libraries against NNMake libraries in a structure prediction context. Of the 13 cases in which a correct answer was generated, Flib models were more accurate than NNMake models for 10. "Flib is available for download at: http://www.stats.ox.ac.uk/research/proteins/resources".

Building a Better Fragment Library for De Novo Protein Structure Prediction

Science.gov (United States)

de Oliveira, Saulo H. P.; Shi, Jiye; Deane, Charlotte M.

2015-01-01

Fragment-based approaches are the current standard for de novo protein structure prediction. These approaches rely on accurate and reliable fragment libraries to generate good structural models. In this work, we describe a novel method for structure fragment library generation and its application in fragment-based de novo protein structure prediction. The importance of correct testing procedures in assessing the quality of fragment libraries is demonstrated. In particular, the exclusion of homologs to the target from the libraries to correctly simulate a de novo protein structure prediction scenario, something which surprisingly is not always done. We demonstrate that fragments presenting different predominant predicted secondary structures should be treated differently during the fragment library generation step and that exhaustive and random search strategies should both be used. This information was used to develop a novel method, Flib. On a validation set of 41 structurally diverse proteins, Flib libraries presents both a higher precision and coverage than two of the state-of-the-art methods, NNMake and HHFrag. Flib also achieves better precision and coverage on the set of 275 protein domains used in the two previous experiments of the the Critical Assessment of Structure Prediction (CASP9 and CASP10). We compared Flib libraries against NNMake libraries in a structure prediction context. Of the 13 cases in which a correct answer was generated, Flib models were more accurate than NNMake models for 10. “Flib is available for download at: http://www.stats.ox.ac.uk/research/proteins/resources”. PMID:25901595

Loss-free neutron polarization

International Nuclear Information System (INIS)

Mueller, S.; Badurek, G.

2001-01-01

Full text: The so-called concept of 'dynamical' neutron polarization should allow to polarize a beam of thermal or cold neutrons without loosing even one particle. It is based upon the spin-dependent energy splitting of monochromatic neutrons in a NMR-like arrangement of crossed static and oscillating magnetic fields, which causes different interaction times of the two opposite spin states with a subsequent static precession field. If this Larmor rotation is stopped at the moment when the two states are oriented parallel to a given direction, the beam will be fully polarized, on the cost of a tiny energy difference between the two states, however. At pulsed neutron sources this method should even allow loss-free polarization of polychromatic neutrons, if by a suitably chosen time dependence of either the precession or the splitting field the flight-time dispersion of the particles is adequately taken into account. However, until now this quite sophisticated method has not been realized experimentally. We have performed detailed analytical and numerical simulations of such a dynamical polarization facility for pulsed neutron beams in order to proof its feasibility. It turns out that the required space and time dependence of the magnetic fields involved are well within the scope of existing magnet technology. Ref. 1 (author)

Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters

International Nuclear Information System (INIS)

Blaise, Philippe

1998-01-01

The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author)

Experiences in fragment-based drug discovery.

Science.gov (United States)

Murray, Christopher W; Verdonk, Marcel L; Rees, David C

2012-05-01

Fragment-based drug discovery (FBDD) has become established in both industry and academia as an alternative approach to high-throughput screening for the generation of chemical leads for drug targets. In FBDD, specialised detection methods are used to identify small chemical compounds (fragments) that bind to the drug target, and structural biology is usually employed to establish their binding mode and to facilitate their optimisation. In this article, we present three recent and successful case histories in FBDD. We then re-examine the key concepts and challenges of FBDD with particular emphasis on recent literature and our own experience from a substantial number of FBDD applications. Our opinion is that careful application of FBDD is living up to its promise of delivering high quality leads with good physical properties and that in future many drug molecules will be derived from fragment-based approaches. Copyright © 2012 Elsevier Ltd. All rights reserved.

Design of a 50/50 splitting ratio non-polarizing beam splitter based on the modal method with fused-silica transmission gratings

Science.gov (United States)

Zhao, Huajun; Yuan, Dairong; Ming, Hai

2011-04-01

The optical design of a beam splitter that has a 50/50 splitting ratio regardless of the polarization is presented. The non-polarizing beam splitter (NPBS) is based on the fused-silica rectangular transmission gratings with high intensity tolerance. The modal method has been used to estimate the effective index of the modes excited in the grating region for TE and TM polarizations. If a phase difference equals an odd multiples of π/2 for the first two modes (i.e. modes 0 and 1), the incident light will be diffracted into the 0 and -1 orders with about 50% and 50% diffraction efficiency for TM and TE polarizations, respectively.

Polarization information processing and software system design for simultaneously imaging polarimetry

Science.gov (United States)

Wang, Yahui; Liu, Jing; Jin, Weiqi; Wen, Renjie

2015-08-01

Simultaneous imaging polarimetry can realize real-time polarization imaging of the dynamic scene, which has wide application prospect. This paper first briefly illustrates the design of the double separate Wollaston Prism simultaneous imaging polarimetry, and then emphases are put on the polarization information processing methods and software system design for the designed polarimetry. Polarization information processing methods consist of adaptive image segmentation, high-accuracy image registration, instrument matrix calibration. Morphological image processing was used for image segmentation by taking dilation of an image; The accuracy of image registration can reach 0.1 pixel based on the spatial and frequency domain cross-correlation; Instrument matrix calibration adopted four-point calibration method. The software system was implemented under Windows environment based on C++ programming language, which realized synchronous polarization images acquisition and preservation, image processing and polarization information extraction and display. Polarization data obtained with the designed polarimetry shows that: the polarization information processing methods and its software system effectively performs live realize polarization measurement of the four Stokes parameters of a scene. The polarization information processing methods effectively improved the polarization detection accuracy.

Fission fragment angular momentum

International Nuclear Information System (INIS)

Frenne, D. De

1991-01-01

Most of the energy released in fission is converted into translational kinetic energy of the fragments. The remaining excitation energy will be distributed among neutrons and gammas. An important parameter characterizing the scission configuration is the primary angular momentum of the nascent fragments. Neutron emission is not expected to decrease the spin of the fragments by more than one unit of angular momentum and is as such of less importance in the determination of the initial fragment spins. Gamma emission is a suitable tool in studying initial fragment spins because the emission time, number, energy, and multipolarity of the gammas strongly depend on the value of the primary angular momentum. The main conclusions of experiments on gamma emission were that the initial angular momentum of the fragments is large compared to the ground state spin and oriented perpendicular to the fission axis. Most of the recent information concerning initial fragment spin distributions comes from the measurement of isomeric ratios for isomeric pairs produced in fission. Although in nearly every mass chain isomers are known, only a small number are suitable for initial fission fragment spin studies. Yield and half-life considerations strongly limit the number of candidates. This has the advantage that the behavior of a specific isomeric pair can be investigated for a number of fissioning systems at different excitation energies of the fragments and fissioning nuclei. Because most of the recent information on primary angular momenta comes from measurements of isomeric ratios, the global deexcitation process of the fragments and the calculation of the initial fragment spin distribution from measured isomeric ratios are discussed here. The most important results on primary angular momentum determinations are reviewed and some theoretical approaches are given. 45 refs., 7 figs., 2 tabs

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

Science.gov (United States)

Takae, Kyohei; Onuki, Akira

2013-09-28

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

1H chemically induced dynamic nuclear polarization in the photodecomposition of uranyl carboxylates

International Nuclear Information System (INIS)

Rykov, S.V.; Khudyakov, I.V.; Skakovsky, E.D.; Burrows, H.D.; Formosinho, S.J.; Miguel, M. da G.M.

1991-01-01

Chemically induced dynamic nuclear polarization ( 1 H CIDNP) has been observed during photolysis of uranyl salts of pivalic, propionic, and acetic acids in D 2 O solution, [ 2 H 6 ]acetone, [ 2 H 4 ]methanol, or in some other solvent. The multiplet polarization of isobutene and isobutane protons has been found under photolysis of deoxygenated pivalate solution. The polarized compounds are formed in the triplet pairs of tert-butyl free radicals. 1 H Emission of the tert-butylperoxyl group and emission of 1 H from isobutene have been recorded under photolysis of air-saturated pivalate solutions. The CIDNP of butane protons stays as a multiplet. Such changes in the presence of air/oxygen have arisen apparently because of the formation of tert-butylperoxyl free radical and its reaction with tert-butyl radical products, i.e. hydroperoxide (peroxide) and isobutene. Isobutene probably forms a complex with molecular oxygen which has a very short proton relaxation time. During the photolysis of uranyl pivalate in the presence of p-benzoquinone (5 x 10 -2 -0.1 mol dm -3 ) we have not observed any CIDNP, whereas under p-benzoquinone concentrations of 10 -3 -10 -2 mol dm -3 the CIDNP from both hydroquinone and p-benzoquinone has been followed. Photolysis of uranyl propionate has led to CIDNP from butane protons. An emission from methyl group protons of a compound with an ethylperoxyl fragment in the presence of air/oxygen has been observed. The same polarization picture has arisen under interaction of photoexcited uranyl with propionic acid. During the photolysis of uranyl acetate at relatively low concentrations (10 -2 mol dm -3 ) a CIDNP very similar to that registered for uranyl propionate was recorded. The ethyl fragment is probably obtained in reactions for two methyl radicals formed from acetate with the parent uranyl acetate, namely hydrogen-atom abstraction and addition reactions. (author)

Development of polarized e+ beams for future linear colliders

International Nuclear Information System (INIS)

Chiba, M.; Hamatsu, R.; Endo, A.

1995-01-01

We have so far been carrying out systematic investigations to create polarized e + on the basis of two new methods. One method is to use β + decay of radioactive nuclei with short life-time produced with a proton cyclotron and the other method is to use e + e - pair creation from polarized γ beams made through backward Compton scattering of laser lights. Here we describe technical details on productions of polarized e + and measurements of the polarization. The experiments of producing polarized e + will soon start. Although the e + intensity is not sufficiently high, we will acquire lots of know-how for further development of polarized e + sources with high quality which will possibly be applied to future linear colliders. (author)

Parton fragmentation and string dynamics

International Nuclear Information System (INIS)

Andersson, B.; Gustafson, G.; Ingelman, G.; Sjoestrand, T.

1983-01-01

While much has been learned recently about quark and gluon interactions in the framework of perturbative Quantum Chromodynamics, the relation between calculated parton properties and observed hadron densities involves models where dynamics and jet empirical rules have to be combined. The purpose of this article is to describe a presently successful approach which is based on a cascade jet model using String dynamics. It can readily lead to Monte Carlo jet programmes of great use when analyzing data. Production processes in an iterative cascade approach, with tunneling in a constant force field, are reviewed. Expected differences between quark and gluon jets are discussed. Low transverse momentum phenomena are also reviewed with emphasis on hyperon polarization. In so far as this approach uses a fragmentation scheme based on String dynamics, it was deemed appropriate to also include under the same cover a special report on the Classical theory of relativistic Strings, seen as the classical limit of the Dual Resonance model. The Equations of motion and interaction among strings are presented. (orig.)

Protein-Templated Fragment Ligations-From Molecular Recognition to Drug Discovery.

Science.gov (United States)

Jaegle, Mike; Wong, Ee Lin; Tauber, Carolin; Nawrotzky, Eric; Arkona, Christoph; Rademann, Jörg

2017-06-19

Protein-templated fragment ligation is a novel concept to support drug discovery and can help to improve the efficacy of protein ligands. Protein-templated fragment ligations are chemical reactions between small molecules ("fragments") utilizing a protein's surface as a reaction vessel to catalyze the formation of a protein ligand with increased binding affinity. The approach exploits the molecular recognition of reactive small-molecule fragments by proteins both for ligand assembly and for the identification of bioactive fragment combinations. In this way, chemical synthesis and bioassay are integrated in one single step. This Review discusses the biophysical basis of reversible and irreversible fragment ligations and gives an overview of the available methods to detect protein-templated ligation products. The chemical scope and recent applications as well as future potential of the concept in drug discovery are reviewed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

High Efficiency Hydrodynamic DNA Fragmentation in a Bubbling System.

Science.gov (United States)

Li, Lanhui; Jin, Mingliang; Sun, Chenglong; Wang, Xiaoxue; Xie, Shuting; Zhou, Guofu; van den Berg, Albert; Eijkel, Jan C T; Shui, Lingling

2017-01-18

DNA fragmentation down to a precise fragment size is important for biomedical applications, disease determination, gene therapy and shotgun sequencing. In this work, a cheap, easy to operate and high efficiency DNA fragmentation method is demonstrated based on hydrodynamic shearing in a bubbling system. We expect that hydrodynamic forces generated during the bubbling process shear the DNA molecules, extending and breaking them at the points where shearing forces are larger than the strength of the phosphate backbone. Factors of applied pressure, bubbling time and temperature have been investigated. Genomic DNA could be fragmented down to controllable 1-10 Kbp fragment lengths with a yield of 75.30-91.60%. We demonstrate that the ends of the genomic DNAs generated from hydrodynamic shearing can be ligated by T4 ligase and the fragmented DNAs can be used as templates for polymerase chain reaction. Therefore, in the bubbling system, DNAs could be hydrodynamically sheared to achieve smaller pieces in dsDNAs available for further processes. It could potentially serve as a DNA sample pretreatment technique in the future.

Sources of linear polarized x-rays

International Nuclear Information System (INIS)

Aiginger, H.; Wobrauschek, P.

1989-01-01

Linear polarized X-rays are used in X-ray fluorescence analysis to decrease the background caused by scattered photons. Various experiments, calculations and constructions have demonstrated the possibility to produce polarized radiation in an analytical laboratory with an X-ray tube and polarizer-analyzer facilities as auxiliary equipment. The results obtained with Bragg-polarizers of flat and curved focussing geometry and of Barkla-polarizers are presented. The advantages and disadvantages of the method are discussed and compared with the respective quality of synchrotron radiation. Polarization by scattering reduces the intensity of the primary radiation. Recently much effort is devoted to the construction of integrated high power X-ray tube polarizer-analyzer arrangements. The detailed design, geometry and performance of such a facility is described. (author)

Azimuthal Anisotropies in Nuclear Fragmentation

International Nuclear Information System (INIS)

Dabrowska, A.; Szarska, M.; Trzupek, A.; Wolter, W.; Wosiek, B.

2002-01-01

The directed and elliptic flow of fragments emitted from the excited projectile nuclei has been observed for 158 AGeV Pb collisions with the lead and plastic targets. For comparison the flow analysis has been performed for 10.6 AGeV Au collisions with the emulsion target. The strong directed flow of heaviest fragments is found. Light fragments exhibit directed flow opposite to that of heavy fragments. The elliptic flow for all multiply charged fragments is positive and increases with the charge of the fragment. The observed flow patterns in the fragmentation of the projectile nucleus are practically independent of the mass of the target nucleus and the collision energy. Emission of fragments in nuclear multifragmentation shows similar, although weaker, flow effects. (author)

Polarization Smoothing Generalized MUSIC Algorithm with Polarization Sensitive Array for Low Angle Estimation.

Science.gov (United States)

Tan, Jun; Nie, Zaiping

2018-05-12

Direction of Arrival (DOA) estimation of low-altitude targets is difficult due to the multipath coherent interference from the ground reflection image of the targets, especially for very high frequency (VHF) radars, which have antennae that are severely restricted in terms of aperture and height. The polarization smoothing generalized multiple signal classification (MUSIC) algorithm, which combines polarization smoothing and generalized MUSIC algorithm for polarization sensitive arrays (PSAs), was proposed to solve this problem in this paper. Firstly, the polarization smoothing pre-processing was exploited to eliminate the coherence between the direct and the specular signals. Secondly, we constructed the generalized MUSIC algorithm for low angle estimation. Finally, based on the geometry information of the symmetry multipath model, the proposed algorithm was introduced to convert the two-dimensional searching into one-dimensional searching, thus reducing the computational burden. Numerical results were provided to verify the effectiveness of the proposed method, showing that the proposed algorithm has significantly improved angle estimation performance in the low-angle area compared with the available methods, especially when the grazing angle is near zero.

The circular polarization of gamma rays from heavy-ion reactions high above the Coulomb barrier

International Nuclear Information System (INIS)

Lauterbach, C.; Boer, J. de; Duennweber, W.; Graw, G.; Hering, W.; Puchta, H.; Trautmann, W.

1978-01-01

We have measured the circular polarization P of the γ radiation emitted in coincidence with the projectile-like fragments from the 100 MeV 16 O+ 27 Al, 58 Ni reactions at the Munich MP tandem accelerator and the 284 (303) Mev 40 Ar+Ag and 539 MeV 86 Kr+Ag reactions at the GSI UNILAC. (orig.) [de

Analysis of fission-fragment mass distribution within the quantum-mechanical fragmentation theory

Energy Technology Data Exchange (ETDEWEB)

Singh, Pardeep; Kaur, Harjeet [Guru Nanak Dev University, Department of Physics, Amritsar (India)

2016-11-15

The fission-fragment mass distribution is analysed for the {sup 208}Pb({sup 18}O, f) reaction within the quantum-mechanical fragmentation theory (QMFT). The reaction potential has been calculated by taking the binding energies, Coulomb potential and proximity potential of all possible decay channels and a stationary Schroedinger equation has been solved numerically to calculate the fission-fragment yield. The overall results for mass distribution are compared with those obtained in experiment. Fine structure dips in yield, corresponding to fragment shell closures at Z = 50 and N=82, which are observed by Bogachev et al., are reproduced successfully in the present calculations. These calculations will help to estimate the formation probabilities of fission fragments and to understand many related phenomena occurring in the fission process. (orig.)

Detection of Ground Clutter from Weather Radar Using a Dual-Polarization and Dual-Scan Method

Directory of Open Access Journals (Sweden)

Mohammad-Hossein Golbon-Haghighi

2016-06-01

Full Text Available A novel dual-polarization and dual-scan (DPDS classification algorithm is developed for clutter detection in weather radar observations. Two consecutive scans of dual-polarization radar echoes are jointly processed to estimate auto- and cross-correlation functions. Discriminants are then defined and estimated in order to separate clutter from weather based on their physical and statistical properties. An optimal Bayesian classifier is used to make a decision on clutter presence from the estimated discriminant functions. The DPDS algorithm is applied to the data collected with the KOUN polarimetric radar and compared with the existing detection methods. It is shown that the DPDS algorithm yields a higher probability of detection and lower false alarm rate in clutter detection.

Parallel Polarization State Generation.

Science.gov (United States)

She, Alan; Capasso, Federico

2016-05-17

The control of polarization, an essential property of light, is of wide scientific and technological interest. The general problem of generating arbitrary time-varying states of polarization (SOP) has always been mathematically formulated by a series of linear transformations, i.e. a product of matrices, imposing a serial architecture. Here we show a parallel architecture described by a sum of matrices. The theory is experimentally demonstrated by modulating spatially-separated polarization components of a laser using a digital micromirror device that are subsequently beam combined. This method greatly expands the parameter space for engineering devices that control polarization. Consequently, performance characteristics, such as speed, stability, and spectral range, are entirely dictated by the technologies of optical intensity modulation, including absorption, reflection, emission, and scattering. This opens up important prospects for polarization state generation (PSG) with unique performance characteristics with applications in spectroscopic ellipsometry, spectropolarimetry, communications, imaging, and security.

Nuclear physics with polarized particles

CERN Document Server

Paetz gen Schieck, Hans

2012-01-01

The measurement of spin-polarization observables in reactions of nuclei and particles is of great utility and advantage when the effects of single-spin sub-states are to be investigated. Indeed, the unpolarized differential cross-section encompasses the averaging over the spin states of the particles, and thus loses details of the interaction process. This introductory text combines, in a single volume, course-based lecture notes on spin physics and on polarized-ion sources with the aim of providing a concise yet self-contained starting point for newcomers to the field, as well as for lecturers in search of suitable material for their courses and seminars. A significant part of the book is devoted to introducing the formal theory-a description of polarization and of nuclear reactions with polarized particles. The remainder of the text describes the physical basis of methods and devices necessary to perform experiments with polarized particles and to measure polarization and polarization effects in nuclear rea...

The polarization of fast neutrons

International Nuclear Information System (INIS)

Talov, V.V.

2001-01-01

It is insufficient to know coordinates and momentum to describe a state of a neutron. It is necessary to define a spin orientation. As far as it is known from quantum mechanics, a half spin has a projection in the positive direction or in the negative direction. The probability of both projections in an unpolarized beam is equal. If a direction exists, in which the projection is more probably then beam is called polarized in this direction. It is essential to know polarization of neutrons for characteristics of a neutron source, which is emitting it. The question of polarization of fast neutrons came up in 50's. The present work is the review of polarization of fast neutrons and methods of polarization analysis. This also includes information about polarization of fast neutrons from first papers, which described polarization in the D(d,n) 3 He, 7 Li (p,n) 7 Be, T(p,n) 3 He reactions. (authors)

AFLP fragment isolation technique as a method to produce random sequences for single nucleotide polymorphism discovery in the green turtle, Chelonia mydas.

Science.gov (United States)

Roden, Suzanne E; Dutton, Peter H; Morin, Phillip A

2009-01-01

The green sea turtle, Chelonia mydas, was used as a case study for single nucleotide polymorphism (SNP) discovery in a species that has little genetic sequence information available. As green turtles have a complex population structure, additional nuclear markers other than microsatellites could add to our understanding of their complex life history. Amplified fragment length polymorphism technique was used to generate sets of random fragments of genomic DNA, which were then electrophoretically separated with precast gels, stained with SYBR green, excised, and directly sequenced. It was possible to perform this method without the use of polyacrylamide gels, radioactive or fluorescent labeled primers, or hybridization methods, reducing the time, expense, and safety hazards of SNP discovery. Within 13 loci, 2547 base pairs were screened, resulting in the discovery of 35 SNPs. Using this method, it was possible to yield a sufficient number of loci to screen for SNP markers without the availability of prior sequence information.

Quantification of habitat fragmentation reveals extinction risk in terrestrial mammals

Science.gov (United States)

Crooks, Kevin R.; Burdett, Christopher L.; Theobald, David M.; King, Sarah R. B.; Rondinini, Carlo; Boitani, Luigi

2017-01-01

Although habitat fragmentation is often assumed to be a primary driver of extinction, global patterns of fragmentation and its relationship to extinction risk have not been consistently quantified for any major animal taxon. We developed high-resolution habitat fragmentation models and used phylogenetic comparative methods to quantify the effects of habitat fragmentation on the world’s terrestrial mammals, including 4,018 species across 26 taxonomic Orders. Results demonstrate that species with more fragmentation are at greater risk of extinction, even after accounting for the effects of key macroecological predictors, such as body size and geographic range size. Species with higher fragmentation had smaller ranges and a lower proportion of high-suitability habitat within their range, and most high-suitability habitat occurred outside of protected areas, further elevating extinction risk. Our models provide a quantitative evaluation of extinction risk assessments for species, allow for identification of emerging threats in species not classified as threatened, and provide maps of global hotspots of fragmentation for the world’s terrestrial mammals. Quantification of habitat fragmentation will help guide threat assessment and strategic priorities for global mammal conservation. PMID:28673992

Observation of different isoscaling behavior between emitted fragments and residues

Energy Technology Data Exchange (ETDEWEB)

Youngs, M., E-mail: mdyoungs@comp.tamu.edu [Cyclotron Institute, Texas A& M University, College Station, TX 77843 (United States); McIntosh, A.B.; Hagel, K. [Cyclotron Institute, Texas A& M University, College Station, TX 77843 (United States); Heilborn, L. [Cyclotron Institute, Texas A& M University, College Station, TX 77843 (United States); Chemistry Department, Texas A& M University, College Station, TX 77843 (United States); Huang, M. [Cyclotron Institute, Texas A& M University, College Station, TX 77843 (United States); Jedele, A.; Kohley, Z.; May, L.W. [Cyclotron Institute, Texas A& M University, College Station, TX 77843 (United States); Chemistry Department, Texas A& M University, College Station, TX 77843 (United States); McCleskey, E. [Cyclotron Institute, Texas A& M University, College Station, TX 77843 (United States); Zarrella, A.; Yennello, S.J. [Cyclotron Institute, Texas A& M University, College Station, TX 77843 (United States); Chemistry Department, Texas A& M University, College Station, TX 77843 (United States)

2017-06-15

The traditional isoscaling technique has been used to analyze all isotopically identified particles from {sup 70}Zn+{sup 70}Zn and {sup 64}Zn+{sup 64}Zn collisions at 35 MeV/u. Two additional techniques, using an energy-averaged ratio and using the data present in the tail of energy spectra, are compared to the traditional method and show similar results. Isoscaling fit parameters α and β are found both globally and for each individual series of constant Z and N. The data are then split up between emitted fragments and projectile-like fragments. Isoscaling values for the two different types of fragments are shown to be different, emphasizing the importance of experimentally distinguishing between projectile-like fragments and emitted fragments in order to achieve accurate isoscaling parameters.

Mathematical modeling of Myosin induced bistability of Lamellipodial fragments.

Science.gov (United States)

Hirsch, S; Manhart, A; Schmeiser, C

2017-01-01

For various cell types and for lamellipodial fragments on flat surfaces, externally induced and spontaneous transitions between symmetric nonmoving states and polarized migration have been observed. This behavior is indicative of bistability of the cytoskeleton dynamics. In this work, the Filament Based Lamellipodium Model (FBLM), a two-dimensional, anisotropic, two-phase continuum model for the dynamics of the actin filament network in lamellipodia, is extended by a new description of actin-myosin interaction. For appropriately chosen parameter values, the resulting model has bistable dynamics with stable states showing the qualitative features observed in experiments. This is demonstrated by numerical simulations and by an analysis of a strongly simplified version of the FBLM with rigid filaments and planar lamellipodia at the cell front and rear.

On the nuclear fragmentation mechanisms in nuclear collisions at intermediate and high energies

International Nuclear Information System (INIS)

Jipa, Al; Besliu, C.; Felea, D.

2004-01-01

The nuclear fragmentation mechanisms can be discussed by taking into account different scales related to the fragment sizes. Considering two fragmentation mechanisms of the nuclei at the same incident energy an analysis of the experimental results obtained was done. Goldhaber formula was improved by analyzing the discrepancies between data and theories concerning the projectile fragmentation. We implied that the projectile fragmentation process would be governed by the distribution of nucleon momenta in the projectile after the collision occurred. We used in our analysis protons from the 4 He + 7 Li at 4.5 GeV/c per nucleon incident momentum, as well as from 40 Ar + 12 C at 213 AMeV bombarding energy. We proved that in order to proceed in analyzing the projectile fragmentation process at intermediate and high energies one has to consider the dependence σ 0 on the apparent temperature of projectile nucleus after the collision took place. The generalized Bertsch correction for light projectile nuclei and fragments was used and the number of spatial correlations between identical nucleons having anticorrelated momenta was found. Thus we found apparent temperature values close to the separation energies of the considered fragments per number of fragments. The temperatures associated to kinetic energy spectra of the projectile fragments were calculated following two methods. The results from Bauer's method were compared with those obtained by fitting the kinetic energy distributions of the projectile fragments in the rest frame of the projectile with a Maxwellian curve. We also accomplished the comparison of the experimental results with similar events simulated with RQMD 2.4. All the results obtained suggested two nuclear fragmentation mechanisms: a sudden fragmentation by explosive mechanisms, like shock waves and a slow fragmentation by the 'fission' of the spectator regions, mainly because of the interactions with the particles or fragments emitted from the

A novel method for analysing key corticosteroids in polar bear (Ursus maritimus) hair using liquid chromatography tandem mass spectrometry.

Science.gov (United States)

Weisser, Johan J; Hansen, Martin; Björklund, Erland; Sonne, Christian; Dietz, Rune; Styrishave, Bjarne

2016-04-01

This paper presents the development and evaluation of a methodology for extraction, clean-up and analysis of three key corticosteroids (aldosterone, cortisol and corticosterone) in polar bear hair. Such a methodology can be used to monitor stress biomarkers in polar bears and may provide as a useful tool for long-term and retrospective information. We developed a combined pressurized liquid extraction (PLE)-solid phase extraction (SPE) procedure for corticosteroid extraction and clean-up followed by high pressure liquid chromatography tandem mass spectrometry (HPLC-MS/MS) analysis. This procedure allows for the simultaneous determination of multiple steroids, which is in contrast to previous polar bear studies based on ELISA techniques. Absolute method recoveries were 81%, 75% and 60% for cortisol, corticosterone and aldosterone, respectively. We applied the developed method on a hair sample pooled from four East Greenland polar bears. Herein cortisol and corticosterone were successfully determined in levels of 0.32±0.02ng/g hair and 0.13±0.02ng/g hair, respectively. Aldosterone was below limit of detection (LODpolar bears was consistent with cortisol levels previously determined in the Southern Hudson Bay and James Bay in Canada using ELISA kits. Copyright © 2016 Elsevier B.V. All rights reserved.

Nonlinear Gyrokinetic Theory With Polarization Drift

International Nuclear Information System (INIS)

Wang, L.; Hahm, T.S.

2010-01-01

A set of the electrostatic toroidal gyrokinetic Vlasov equation and the Poisson equation, which explicitly includes the polarization drift, is derived systematically by using Lie-transform method. The polarization drift is introduced in the gyrocenter equations of motion, and the corresponding polarization density is derived. Contrary to the wide-spread expectation, the inclusion of the polarization drift in the gyrocenter equations of motion does not affect the expression for the polarization density significantly. This is due to modification of the gyrocenter phase-space volume caused by the electrostatic potential [T. S. Hahm, Phys. Plasmas 3, 4658 (1996)].

Hypervelocity Impact Test Fragment Modeling: Modifications to the Fragment Rotation Analysis and Lightcurve Code

Science.gov (United States)

Gouge, Michael F.

2011-01-01

Hypervelocity impact tests on test satellites are performed by members of the orbital debris scientific community in order to understand and typify the on-orbit collision breakup process. By analysis of these test satellite fragments, the fragment size and mass distributions are derived and incorporated into various orbital debris models. These same fragments are currently being put to new use using emerging technologies. Digital models of these fragments are created using a laser scanner. A group of computer programs referred to as the Fragment Rotation Analysis and Lightcurve code uses these digital representations in a multitude of ways that describe, measure, and model on-orbit fragments and fragment behavior. The Dynamic Rotation subroutine generates all of the possible reflected intensities from a scanned fragment as if it were observed to rotate dynamically while in orbit about the Earth. This calls an additional subroutine that graphically displays the intensities and the resulting frequency of those intensities as a range of solar phase angles in a Probability Density Function plot. This document reports the additions and modifications to the subset of the Fragment Rotation Analysis and Lightcurve concerned with the Dynamic Rotation and Probability Density Function plotting subroutines.

NMR dispersion measurement of dynamic nuclear polarization

International Nuclear Information System (INIS)

Davies, K.; Cox, S.F.J.

1978-01-01

The feasibility of monitoring dynamic nuclear polarization from the NMR dispersive susceptibility is examined. Two prototype instruments are tested in a polarized proton target using organic target material. The more promising employs a tunnel diode oscillator, inside the target cavity, and should provide a precise polarization measurement working at a frequency far enough from the main resonance for the disturbance of the measured polarization to be negligible. Other existing methods for measuring target polarization are briefly reviewed. (author)

Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge

Science.gov (United States)

Kumar, Ashutosh; Zhang, Kam Y. J.

2012-05-01

SAMPL3 fragment based virtual screening challenge provides a valuable opportunity for researchers to test their programs, methods and screening protocols in a blind testing environment. We participated in SAMPL3 challenge and evaluated our virtual fragment screening protocol, which involves RosettaLigand as the core component by screening a 500 fragments Maybridge library against bovine pancreatic trypsin. Our study reaffirmed that the real test for any virtual screening approach would be in a blind testing environment. The analyses presented in this paper also showed that virtual screening performance can be improved, if a set of known active compounds is available and parameters and methods that yield better enrichment are selected. Our study also highlighted that to achieve accurate orientation and conformation of ligands within a binding site, selecting an appropriate method to calculate partial charges is important. Another finding is that using multiple receptor ensembles in docking does not always yield better enrichment than individual receptors. On the basis of our results and retrospective analyses from SAMPL3 fragment screening challenge we anticipate that chances of success in a fragment screening process could be increased significantly with careful selection of receptor structures, protein flexibility, sufficient conformational sampling within binding pocket and accurate assignment of ligand and protein partial charges.

Fragment capture device

Science.gov (United States)

Payne, Lloyd R.; Cole, David L.

2010-03-30

A fragment capture device for use in explosive containment. The device comprises an assembly of at least two rows of bars positioned to eliminate line-of-sight trajectories between the generation point of fragments and a surrounding containment vessel or asset. The device comprises an array of at least two rows of bars, wherein each row is staggered with respect to the adjacent row, and wherein a lateral dimension of each bar and a relative position of each bar in combination provides blockage of a straight-line passage of a solid fragment through the adjacent rows of bars, wherein a generation point of the solid fragment is located within a cavity at least partially enclosed by the array of bars.

Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters; Dynamique moleculaire quantique: Methodes numeriques et etude physique de la structure, de la thermodynamique, de la stabilite et de la fragmentation des agregats metalliques de sodium

Energy Technology Data Exchange (ETDEWEB)

Blaise, Philippe [Universite Joseph Fourier, Grenoble 1, 74 Annecy (France)

1998-09-29

The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author) 87 refs., 57 figs., 4 tabs.

Mutant DNA quantification by digital PCR can be confounded by heating during DNA fragmentation.

Science.gov (United States)

Kang, Qing; Parkin, Brian; Giraldez, Maria D; Tewari, Muneesh

2016-04-01

Digital PCR (dPCR) is gaining popularity as a DNA mutation quantification method for clinical specimens. Fragmentation prior to dPCR is required for non-fragmented genomic DNA samples; however, the effect of fragmentation on DNA analysis has not been well-studied. Here we evaluated three fragmentation methods for their effects on dPCR point mutation assay performance. Wild-type (WT) human genomic DNA was fragmented by heating, restriction digestion, or acoustic shearing using a Covaris focused-ultrasonicator. dPCR was then used to determine the limit of blank (LoB) by quantifying observed WT and mutant allele counts of the proto-oncogenes KRAS and BRAF in the WT DNA sample. DNA fragmentation by heating to 95°C, while the simplest and least expensive method, produced a high background mutation frequency for certain KRAS mutations relative to the other methods. This was due to heat-induced mutations, specifically affecting dPCR assays designed to interrogate guanine to adenine (G>A) mutations. Moreover, heat-induced fragmentation overestimated gene copy number, potentially due to denaturation and partition of single-stranded DNA into different droplets. Covaris acoustic shearing and restriction enzyme digestion showed similar LoBs and gene copy number estimates to one another. It should be noted that moderate heating, commonly used in genomic DNA extraction protocols, did not significantly increase observed KRAS mutation counts.

Intravitreal Phacoemulsification Using Torsional Handpiece for Retained Lens Fragments

OpenAIRE

Kumar, Vinod; Takkar, Brijesh

2016-01-01

Purpose: To evaluate the results of intravitreal phacoemulsification with torsional hand piece in eyes with posteriorly dislocated lens fragments. Methods: In this prospective, interventional case series, 15 eyes with retained lens fragments following phacoemulsification were included. All patients underwent standard three-port pars plana vitrectomy and intravitreal phacoemulsification using sleeveless, torsional hand piece (OZiL™, Alcon's Infiniti Vision System). Patients were followed up...

The Y4-RNA fragment, a potential diagnostic marker, exists in saliva

Directory of Open Access Journals (Sweden)

Tatsuya Ishikawa

2017-06-01

Full Text Available The 94-nt full-length Y4-RNA is thought to have roles in the initiation of DNA replication and RNA quality control. Although its 31/32-nt fragment also exists abundantly in plasma, little is known about its physiological role. Since the 31/32-nt Y4-RNA fragment in sera is reported to be more abundant in patients with coronary artery disease than healthy persons, the fragment may have a potential for a diagnostic and/or prognostic biomarker for some diseases regardless of its functionality. As a step toward further investigation of its potential utility, we examined if the 31/32-nt Y4-RNA fragment also exists in saliva that can be obtained noninvasively, and showed that, in addition to the 31/32-nt fragment, 14- and 11-nt Y4-RNA fragments are present in all saliva RNA samples from four healthy persons. We established a PCR method to accurately quantitate the amount of the 31/32-nt Y4-RNA fragment, and estimated its amount in saliva of healthy persons to be 0.06 ± 0.04 fmol per nanogram of saliva RNA. We also tried to develop an easier quantitation method using a DNA molecular beacon. Keywords: Y4-RNA fragment, Saliva RNA, Diagnostic/prognostic marker, Next-generation sequencing, RT-PCR, Molecular beacon

Polar and low polar solvents media effect on dipole moments of some diazo Sudan dyes

Science.gov (United States)

Zakerhamidi, M. S.; Golghasemi Sorkhabi, Sh.; Shamkhali, A. N.

2014-06-01

Absorption and fluorescence spectra of three Sudan dyes (SudanIII, SudanIV and Sudan black B) were recorded in various solvents with different polarity in the range of 300-800 nm, at room temperature. The solvatochromic method was used to investigate dipole moments of these dyes in ground and excited states, in different media. The solvatochromic behavior of these substances and their solvent-solute interactions were analyzed via solvent polarity parameters. Obtained results express the effects of solvation on tautomerism and molecular configuration (geometry) of Sudan dyes in solvent media with different polarity. Furthermore, analyze of solvent-solute interactions and value of ground and excited states dipole moments suggests different forms of resonance structures for Sudan dyes in polar and low-polar solvents.

Restriction site extension PCR: a novel method for high-throughput characterization of tagged DNA fragments and genome walking.

Directory of Open Access Journals (Sweden)

Jiabing Ji

Full Text Available BACKGROUND: Insertion mutant isolation and characterization are extremely valuable for linking genes to physiological function. Once an insertion mutant phenotype is identified, the challenge is to isolate the responsible gene. Multiple strategies have been employed to isolate unknown genomic DNA that flanks mutagenic insertions, however, all these methods suffer from limitations due to inefficient ligation steps, inclusion of restriction sites within the target DNA, and non-specific product generation. These limitations become close to insurmountable when the goal is to identify insertion sites in a high throughput manner. METHODOLOGY/PRINCIPAL FINDINGS: We designed a novel strategy called Restriction Site Extension PCR (RSE-PCR to efficiently conduct large-scale isolation of unknown genomic DNA fragments linked to DNA insertions. The strategy is a modified adaptor-mediated PCR without ligation. An adapter, with complementarity to the 3' overhang of the endonuclease (KpnI, NsiI, PstI, or SacI restricted DNA fragments, extends the 3' end of the DNA fragments in the first cycle of the primary RSE-PCR. During subsequent PCR cycles and a second semi-nested PCR (secondary RSE-PCR, touchdown and two-step PCR are combined to increase the amplification specificity of target fragments. The efficiency and specificity was demonstrated in our characterization of 37 tex mutants of Arabidopsis. All the steps of RSE-PCR can be executed in a 96 well PCR plate. Finally, RSE-PCR serves as a successful alternative to Genome Walker as demonstrated by gene isolation from maize, a plant with a more complex genome than Arabidopsis. CONCLUSIONS/SIGNIFICANCE: RSE-PCR has high potential application in identifying tagged (T-DNA or transposon sequence or walking from known DNA toward unknown regions in large-genome plants, with likely application in other organisms as well.

Circular polarization memory in single Quantum Dots

International Nuclear Information System (INIS)

Khatsevich, S.; Poem, E.; Benny, Y.; Marderfeld, I.; Gershoni, D.; Badolato, A.; Petroff, P. M.

2010-01-01

Under quasi-resonant circularly polarized optical excitation, charged quantum dots may emit polarized light. We measured various transitions with either positive, negative or no circular-polarization memory. We explain these observations and quantitatively calculate the polarization spectrum. Our model use the full configuration-interaction method, including the electron-hole exchange interaction, for calculating the quantum dot's confined many-carrier states, along with one assumption regarding the spin relaxation of photoexcited carriers: Electrons maintain their initial spin polarization, while holes do not.

Land fragmentation and production diversification

NARCIS (Netherlands)

Ciaian, Pavel; Guri, Fatmir; Rajcaniova, Miroslava; Drabik, Dusan; Paloma, Sergio Gomez Y.

2018-01-01

We analyze the impact of land fragmentation on production diversification in rural Albania. Albania represents a particularly interesting case for studying land fragmentation as the fragmentation is a direct outcome of land reforms. The results indicate that land fragmentation is an important driver

Fragmentation processes in nuclear reactions

International Nuclear Information System (INIS)

Legrain, R.

1984-08-01

Projectile and nuclear fragmentation are defined and processes referred to are recalled. The two different aspects of fragmentation are considered but the emphasis is also put on heavy ion induced reactions. The preliminary results of an experiment performed at GANIL to study peripheral heavy ions induced reactions at intermediate energy are presented. The results of this experiment will illustrate the characteristics of projectile fragmentation and this will also give the opportunity to study projectile fragmentation in the transition region. Then nuclear fragmentation is considered which is associated with more central collisions in the case of heavy ion induced reactions. This aspect of fragmentation is also ilustrated with two heavy ion experiments in which fragments emitted at large angle have been observed

Dynamic nuclear spin polarization

Energy Technology Data Exchange (ETDEWEB)

Stuhrmann, H B [GKSS-Forschungszentrum Geesthacht GmbH (Germany)

1996-11-01

Polarized neutron scattering from dynamic polarized targets has been applied to various hydrogenous materials at different laboratories. In situ structures of macromolecular components have been determined by nuclear spin contrast variation with an unprecedented precision. The experiments of selective nuclear spin depolarisation not only opened a new dimension to structural studies but also revealed phenomena related to propagation of nuclear spin polarization and the interplay of nuclear polarisation with the electronic spin system. The observation of electron spin label dependent nuclear spin polarisation domains by NMR and polarized neutron scattering opens a way to generalize the method of nuclear spin contrast variation and most importantly it avoids precontrasting by specific deuteration. It also likely might tell us more about the mechanism of dynamic nuclear spin polarisation. (author) 4 figs., refs.

Fragment assignment in the cloud with eXpress-D

Science.gov (United States)

2013-01-01

Background Probabilistic assignment of ambiguously mapped fragments produced by high-throughput sequencing experiments has been demonstrated to greatly improve accuracy in the analysis of RNA-Seq and ChIP-Seq, and is an essential step in many other sequence census experiments. A maximum likelihood method using the expectation-maximization (EM) algorithm for optimization is commonly used to solve this problem. However, batch EM-based approaches do not scale well with the size of sequencing datasets, which have been increasing dramatically over the past few years. Thus, current approaches to fragment assignment rely on heuristics or approximations for tractability. Results We present an implementation of a distributed EM solution to the fragment assignment problem using Spark, a data analytics framework that can scale by leveraging compute clusters within datacenters–“the cloud”. We demonstrate that our implementation easily scales to billions of sequenced fragments, while providing the exact maximum likelihood assignment of ambiguous fragments. The accuracy of the method is shown to be an improvement over the most widely used tools available and can be run in a constant amount of time when cluster resources are scaled linearly with the amount of input data. Conclusions The cloud offers one solution for the difficulties faced in the analysis of massive high-thoughput sequencing data, which continue to grow rapidly. Researchers in bioinformatics must follow developments in distributed systems–such as new frameworks like Spark–for ways to port existing methods to the cloud and help them scale to the datasets of the future. Our software, eXpress-D, is freely available at: http://github.com/adarob/express-d. PMID:24314033

Amplification of deoxyribonucleic acid (DNA) fragment using two ...

African Journals Online (AJOL)

user

2011-04-11

Apr 11, 2011 ... polymerases on this method, whether different lengths of. DNA fragments could be amplified by two-step PCR and the difference of DNA product quality produced by the two methods. MATERIALS AND METHODS. PCR template and reagents. Enterobacteria phage lambda DNA (GenBank no: V00636) ...

Univalents and fragments in the meiosis of mammals

International Nuclear Information System (INIS)

Vyglenov, A.

1987-01-01

The manifestation of univalents and fragments in spermatocytes in diakinese-metaphase was studied on mice, rats, Syrian hamsters and rabbits irradiated with various dose rates. It was established that the incidence of the univalents resulting from the separation of the XY and autosomic bivalents and of the fragments did not depend on the dose rate and there were no differences between the control and the irradiated animals. A species specificity was found in the manifestation of the gonosomic and to some extent of the autosomic univalents. To a certain extent the differences in the incidence of the autosomic univalents and particularly of the fragments most probably were a consequence of the various measuring methods. In comparative aspect, the investigated mammals rank as follows: with the lowest incidence of univalents and fragments was the macaque-rhesus, with higher was the rat, followed by the Syrian hamster and with very high - the mouse and rabbit

Cloning and expression of cell wall acid invertase gene fragment ...

African Journals Online (AJOL)

A fragment of invertase gene containing catalytic sites of cysteine was cloned from poinsettia (Euphorbia pulcherrima wild.) by using the polymerase chain reaction (PCR) method. The length of the fragment was 521 bp, encoding 173 amino acids and containing a part of open reading frames, but no intron. It had a high ...

Polarization and Spin Alignment in Multihadronic Z0 Decays

CERN Document Server

Kress, Thomas

2001-01-01

The large statistics of millions of hadronic Z0 decays, accumulated by the four LEP experiments between 1989 and 1995, allowed for detailed investigations of the fragmentation process. Inclusive Lambda_b baryons and Lambda hyperons at intermediate and high momentum have been found to show longitudinal polarization. This may be related to the primary quark and antiquark polarization and the hadronization mechanism which produces the leading baryons. Helicity density-matrix elements have been measured for a variety of vector mesons produced inclusively in hadronic Z0 decays. The diagonal elements of some of the light mesons and the D*+- show a preference for a helicity-zero state if the meson carries a large fraction of the available energy. The mechanism which produces such spin alignment in the non-perturbative hadronization of the primary partons to the vector mesons is so far unexplained. For the B* the results are consistent with no spin alignment, which is expected in a picture based on HQET. For some mes...

Apparatus and Method for Elimination of Polarization-Induced Fading in Fiber-optic Sensor System

Science.gov (United States)

Chan, Hon Man (Inventor); Parker, Jr., Allen R. (Inventor)

2015-01-01

The invention is an apparatus and method of eliminating polarization-induced fading in interferometric fiber-optic sensor system having a wavelength-swept laser optical signal. The interferometric return signal from the sensor arms are combined and provided to a multi-optical path detector assembly and ultimately to a data acquisition and processing unit by way of a switch that is time synchronized with the laser scan sweep cycle.

Ground-based Polarization Remote Sensing of Atmospheric Aerosols and the Correlation between Polarization Degree and PM2.5

International Nuclear Information System (INIS)

Cheng, Chen; Zhengqiang, Li; Weizhen, Hou; Yisong, Xie; Donghui, Li; Kaitao, Li; Ying, Zhang

2014-01-01

The ground-based polarization remote sensing adds the polarization dimension information to traditional intensity detection, which provides a new method to detect atmospheric aerosols properties. In this paper, the polarization measurements achieved by a new multi-wavelength sun photometer, CE318-DP, are used for the ground-based remote sensing of atmospheric aerosols. In addition, a polarized vector radiative transfer model is introduced to simulate the DOLP (Degree Of Linear Polarization) under different sky conditions. At last, the correlative analysis between mass density of PM 2.5 and multi-wavelength and multi-angular DOLP is carried out. The result shows that DOLP has a high correlation with mass density of PM 2.5 , R 2 >0.85. As a consequence, this work provides a new method to estimate the mass density of PM 2.5 by using the comprehensive network of ground-based sun photometer

Charge distribution in the ternary fragmentation of {sup 252}Cf

Energy Technology Data Exchange (ETDEWEB)

Senthil Kannan, M.T.; Balasubramaniam, M. [Bharathiar University, Department of Physics, Coimbatore (India)

2017-08-15

We present here, for the first time, a study on ternary fragmentation charge distribution of {sup 252}Cf using the convolution integral method and the statistical theory. The charge distribution for all possible charge combinations of a ternary breakup are grouped as a bin containing different mass partitions. Different bins corresponding to various third fragments with mass numbers from A{sub 3} = 16 to 84 are identified with the available experimental masses. The corresponding potential energy surfaces are calculated using the three cluster model for the two arrangements A{sub 1} + A{sub 2} + A{sub 3} and A{sub 1} + A{sub 3} + A{sub 2}. The ternary fragmentation yield values are calculated for the ternary combination from each bin possessing minimum potential energy. The yields of the resulting ternary combinations as a function of the charge numbers of the three fragments are analyzed for both the arrangements. The calculations are carried out at different excitation energies of the parent nucleus. For each excitation energy the temperature of the three fragments are iteratively computed conserving the total energy. The distribution of fragment temperatures corresponding to different excitation energies for some fixed third fragments are discussed. The presence of the closed shell nucleus Sn in the favourable ternary fragmentation is highlighted. (orig.)

Standard Reference Test Method for Making Potentiostatic and Potentiodynamic Anodic Polarization Measurements